From 407094695024de2e13f6507f054db72fadde3518 Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Mon, 13 May 2024 08:19:20 -0400 Subject: [PATCH 01/33] Make adaptive interpolation factor manually adjustable via an input file parameter and print out the value actually used. --- Input/ReadCommon.cpp | 7 ++++++- Misc/GetFdFactor.cpp | 13 ++++++++----- Misc/WriteHeader.cpp | 11 +++++++++++ 3 files changed, 25 insertions(+), 6 deletions(-) diff --git a/Input/ReadCommon.cpp b/Input/ReadCommon.cpp index a73d85586..2e69e1e59 100644 --- a/Input/ReadCommon.cpp +++ b/Input/ReadCommon.cpp @@ -729,7 +729,12 @@ void ReadCommon(char *cfile, CONTROL& lc, PE_CONTROL& pelc, std::unordered_map 2 && std::abs(pweight) > 1.0e-8) + // Default value of 0.0 means use adaptive. If not 0.0 then use input value. + if(ct.cmix == 0.0) { - if(ct.verbose && pct.gridpe == 0) - printf("cmix = %f\n", p/pweight); - ct.cmix = p/pweight; + if(ct.prolong_order > 2 && std::abs(pweight) > 1.0e-8) + { + if(ct.verbose && pct.gridpe == 0) + printf("cmix = %f\n", p/pweight); + ct.cmix = p/pweight; + } } // If extrememly well converged then nothing to do here diff --git a/Misc/WriteHeader.cpp b/Misc/WriteHeader.cpp index a97f7eb5d..293fc1f25 100644 --- a/Misc/WriteHeader.cpp +++ b/Misc/WriteHeader.cpp @@ -420,6 +420,17 @@ void WriteHeader (void) if(pct.imgpe==0) fprintf(ct.logfile, "Cubic\n"); } + if(pct.imgpe==0) fprintf(ct.logfile, "\n"); + if(pct.imgpe==0) fprintf(ct.logfile, "Adaptive Interpolation\n"); + if(ct.cmix != 0.0) + { + if(pct.imgpe==0) fprintf(ct.logfile, " On: cmix %12.9f\n", ct.cmix); + } + else + { + if(pct.imgpe==0) fprintf(ct.logfile, " Off\n"); + } + FiniteDiff FD(&Rmg_L); if(pct.imgpe==0) fprintf(ct.logfile, "\n"); From fc53ea086e830fbd1271dbe4ca4645e0c0c91ef1 Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Tue, 14 May 2024 08:38:18 -0400 Subject: [PATCH 02/33] Add experimental well potential code. --- RMG/Common/CMakeLists.txt | 1 + RMG/Common/WellPotential.cpp | 98 ++++++++++++++++++++++++++++++++++++ 2 files changed, 99 insertions(+) create mode 100644 RMG/Common/WellPotential.cpp diff --git a/RMG/Common/CMakeLists.txt b/RMG/Common/CMakeLists.txt index bb4d5c23f..47617cd5f 100644 --- a/RMG/Common/CMakeLists.txt +++ b/RMG/Common/CMakeLists.txt @@ -83,6 +83,7 @@ set_pbc.cpp PartialGamma.cpp fire.cpp Write_Wfs_forWannier.cpp +WellPotential.cpp ) include_directories("${RMG_SOURCE_DIR}/RMG/Headers/") include_directories("${RMG_BINARY_DIR}/RMG/Headers/") diff --git a/RMG/Common/WellPotential.cpp b/RMG/Common/WellPotential.cpp new file mode 100644 index 000000000..6c03f09db --- /dev/null +++ b/RMG/Common/WellPotential.cpp @@ -0,0 +1,98 @@ +/* + * + * Copyright 2024 The RMG Project Developers. See the COPYRIGHT file + * at the top-level directory of this distribution or in the current + * directory. + * + * This file is part of RMG. + * RMG is free software: you can redistribute it and/or modify + * it under the terms of the GNU General Public License as published by + * the Free Software Foundation, either version 2 of the License, or + * any later version. + * + * RMG is distributed in the hope that it will be useful, + * but WITHOUT ANY WARRANTY; without even the implied warranty of + * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + * GNU General Public License for more details. + * + * You should have received a copy of the GNU General Public License + * along with this program. If not, see . + * +*/ + +#include +#include "const.h" +#include "params.h" +#include "rmgtypedefs.h" +#include "typedefs.h" +#include "rmg_error.h" +#include "State.h" +#include "Kpoint.h" +#include "transition.h" + +// Experimental code to implement a well potential for non-periodic boundary conditions. + +void WellPotential (double *v) +{ + double vector[3]; + double x[3], xtal[3]; + xtal[0] = 0.5; + xtal[1] = 0.5; + xtal[2] = 0.5; + + int ratio = Rmg_G->default_FG_RATIO; + double hxgrid = Rmg_G->get_hxgrid(ratio); + double hygrid = Rmg_G->get_hygrid(ratio); + double hzgrid = Rmg_G->get_hzgrid(ratio); + int dimx = Rmg_G->get_PX0_GRID(ratio); + int dimy = Rmg_G->get_PY0_GRID(ratio); + int dimz = Rmg_G->get_PZ0_GRID(ratio); + int ilow = Rmg_G->get_PX_OFFSET(ratio); + int jlow = Rmg_G->get_PY_OFFSET(ratio); + int klow = Rmg_G->get_PZ_OFFSET(ratio); + + int ihi = ilow + dimx; + int jhi = jlow + dimy; + int khi = klow + dimz; + + // r will hold the distance from the center of the cell to a specific grid point + std::vector r; + r.resize(dimx*dimy*dimz); + double rmax = 0.0; + for (int ix = ilow; ix < ihi; ix++) + { + x[0] = ix * hxgrid - xtal[0]; + for (int iy = jlow; iy < jhi; iy++) + { + x[1] = iy * hygrid - xtal[1]; + for (int iz = klow; iz < khi; iz++) + { + x[2] = iz * hzgrid - xtal[2]; + + int idx = (ix-ilow)*dimy*dimz + (iy-jlow)*dimz + iz-klow; + r[idx] = Rmg_L.metric(x); + rmax = std::max(r[idx], rmax); +// Rmg_L.to_cartesian(x, vector); + + } + } + } + + // Get max over all PEs + MPI_Allreduce(MPI_IN_PLACE, &rmax, 1, MPI_DOUBLE, MPI_MAX, pct.grid_comm); + + // Confinement properties of the well depend on it's height and width. + // Units of vmax are hartrees so 10 corresponds to a height of 272 eV. + double vmax = 10.0; + + // Fermi distribution + rmax = rmax - 5.0*hxgrid*Rmg_L.get_xside(); + double w = hxgrid*Rmg_L.get_xside()/5.0; + for (int idx = 0; idx < dimx*dimy*dimz;idx++) + { + double fd = 1.0 - 1.0 / (1.0 + exp((r[idx] - rmax)/w)); + double v1 = vmax*fd; + v[idx] += v1; + } + +} From 3f55cf5cb991b37b1b5c97ba4f598f83ec4a1eef Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Tue, 14 May 2024 16:57:05 -0400 Subject: [PATCH 03/33] Compute correction terms for vnuc and vxc on fine grid using interpolated wavefunctions in GetNewRho. --- Headers/State.h | 10 +++++++ RMG/Common/GetNewRho.cpp | 58 +++++++++++++++++++++++++++++++----- RMG/Common/GetTe.cpp | 17 ++++++++++- RMG/Common/RmgThread.cpp | 4 +-- RMG/Headers/prototypes_rmg.h | 2 +- 5 files changed, 80 insertions(+), 11 deletions(-) diff --git a/Headers/State.h b/Headers/State.h index be67e99b1..50773b0f7 100644 --- a/Headers/State.h +++ b/Headers/State.h @@ -54,12 +54,22 @@ template class State { /** Nuclear potential */ double *vnuc; + double *vnuc_f; // Ephemeral object that only exists in GetNewRho + double *vnuc_c; // Ephemeral object that only exists in GetNewRho + + /** Nuclear potential energy correction term */ + double vnuc_correction; + + /** EXC energy correction term */ + double vxc_correction; /** Hartree potential */ double *vh; /** Exchange correlation potential */ double *vxc; + double *vxc_f; // Ephemeral object that only exists in GetNewRho + double *vxc_c; // Ephemeral object that only exists in GetNewRho /** Total potential */ double *vtot; diff --git a/RMG/Common/GetNewRho.cpp b/RMG/Common/GetNewRho.cpp index 3680d04f8..699ea279b 100644 --- a/RMG/Common/GetNewRho.cpp +++ b/RMG/Common/GetNewRho.cpp @@ -56,8 +56,8 @@ template void GetNewRhoPre >(Kpoint> * template void GetNewRhoPost(Kpoint **, double *); template void GetNewRhoPost >(Kpoint> **, double *); -template void GetNewRhoOne(double *, Prolong *, double *, double); -template void GetNewRhoOne>(std::complex *, Prolong *, double *, double); +template void GetNewRhoOne(State *, Prolong *, double *, double); +template void GetNewRhoOne>(State> *, Prolong *, double *, double); template void GetNewRho(Kpoint **Kpts, double *rho) @@ -119,11 +119,27 @@ template void GetNewRhoPre(Kpoint **Kpts, do int nstates = Kpts[0]->nstates; int ratio = Rmg_G->default_FG_RATIO; int FP0_BASIS = Rmg_G->get_P0_BASIS(ratio); + int P0_BASIS = Rmg_G->get_P0_BASIS(1); static Prolong P(ratio, ct.prolong_order, ct.cmix, *Rmg_T, Rmg_L, *Rmg_G); int factor = ct.noncoll_factor * ct.noncoll_factor; double *work = new double[FP0_BASIS * factor](); + // Get filtered vnuc on fine grid + std::vector vnuc_f, vxc_f; + vnuc_f.resize(FP0_BASIS); + vxc_f.resize(FP0_BASIS); + for(int idx=0;idxKstates[0].vnuc[idx]; + FftFilter(vnuc_f.data(), *fine_pwaves, *coarse_pwaves, LOW_PASS); + for(int idx=0;idxKstates[0].vxc[idx]; + FftFilter(vxc_f.data(), *fine_pwaves, *coarse_pwaves, LOW_PASS); + + std::vector vnuc_c, vxc_c; + vnuc_c.resize(P0_BASIS); + vxc_c.resize(P0_BASIS); + GetVtotPsi (vnuc_c.data(), vnuc_f.data(), Rmg_G->default_FG_RATIO); + GetVtotPsi (vxc_c.data(), vxc_f.data(), Rmg_G->default_FG_RATIO); + int active_threads = ct.MG_THREADS_PER_NODE; if(ct.mpi_queue_mode && (active_threads > 1)) active_threads--; @@ -143,9 +159,12 @@ template void GetNewRhoPre(Kpoint **Kpts, do for(int ist = 0;ist < active_threads;ist++) { thread_control.job = HYBRID_GET_RHO; + Kpts[kpt]->Kstates[st1+ist].vnuc_f = vnuc_f.data(); + Kpts[kpt]->Kstates[st1+ist].vnuc_c = vnuc_c.data(); + Kpts[kpt]->Kstates[st1+ist].vxc_f = vxc_f.data(); + Kpts[kpt]->Kstates[st1+ist].vxc_c = vxc_c.data(); double scale = Kpts[kpt]->Kstates[st1+ist].occupation[0] * Kpts[kpt]->kp.kweight; - OrbitalType *psi = Kpts[kpt]->Kstates[st1+ist].psi; - thread_control.p1 = (void *)psi; + thread_control.p1 = (void *)&Kpts[kpt]->Kstates[st1+ist]; thread_control.p2 = (void *)&P; thread_control.p3 = (void *)work; thread_control.fd_diag = scale; @@ -160,9 +179,12 @@ template void GetNewRhoPre(Kpoint **Kpts, do for(int st1=istop;st1 < nstates;st1++) { - OrbitalType *psi = Kpts[kpt]->Kstates[st1].psi; + Kpts[kpt]->Kstates[st1].vnuc_f = vnuc_f.data(); + Kpts[kpt]->Kstates[st1].vnuc_c = vnuc_c.data(); + Kpts[kpt]->Kstates[st1].vxc_f = vxc_f.data(); + Kpts[kpt]->Kstates[st1].vxc_c = vxc_c.data(); double scale = Kpts[kpt]->Kstates[st1].occupation[0] * Kpts[kpt]->kp.kweight; - GetNewRhoOne(psi, &P, work, scale); + GetNewRhoOne(&Kpts[kpt]->Kstates[st1], &P, work, scale); } MPI_Barrier(pct.grid_comm); } /*end for kpt */ @@ -186,13 +208,14 @@ template void GetNewRhoPre(Kpoint **Kpts, do std::mutex rhomutex; -template void GetNewRhoOne(OrbitalType *psi, Prolong *P, double *work, double scale) +template void GetNewRhoOne(State *sp, Prolong *P, double *work, double scale) { BaseThread *T = BaseThread::getBaseThread(0); T->thread_barrier_wait(false); int ratio = Rmg_G->default_FG_RATIO; int FP0_BASIS = Rmg_G->get_P0_BASIS(ratio); + int P0_BASIS = Rmg_G->get_P0_BASIS(1); int dimx = Rmg_G->get_PX0_GRID(ratio); int dimy = Rmg_G->get_PY0_GRID(ratio); int dimz = Rmg_G->get_PZ0_GRID(ratio); @@ -200,6 +223,7 @@ template void GetNewRhoOne(OrbitalType *psi, Prolong *P, int half_dimy = Rmg_G->get_PY0_GRID(1); int half_dimz = Rmg_G->get_PZ0_GRID(1); + OrbitalType *psi = sp->psi; std::complex psiud; OrbitalType *psi_f = new OrbitalType[ct.noncoll_factor * FP0_BASIS](); @@ -211,6 +235,26 @@ template void GetNewRhoOne(OrbitalType *psi, Prolong *P, if(ct.noncoll) P->prolong(&psi_f[FP0_BASIS], &psi[half_dimx*half_dimy*half_dimz], dimx, dimy, dimz, half_dimx, half_dimy, half_dimz); + double sumf = 0.0; + for(int idx=0;idx < FP0_BASIS;idx++) sumf += std::real(psi_f[idx] * std::conj(psi_f[idx]) * sp->vnuc_f[idx]); + double sumc = 0.0; + for(int idx=0;idx < P0_BASIS;idx++) sumc += std::real(psi[idx] * std::conj(psi[idx]) * sp->vnuc_c[idx]); + GlobalSums(&sumf, 1, pct.grid_comm); + GlobalSums(&sumc, 1, pct.grid_comm); + sumf *= get_vel_f(); + sumc *= get_vel(); + sp->vnuc_correction = sumf - sumc; + + sumf = 0.0; + for(int idx=0;idx < FP0_BASIS;idx++) sumf += std::real(psi_f[idx] * std::conj(psi_f[idx]) * sp->vxc_f[idx]); + sumc = 0.0; + for(int idx=0;idx < P0_BASIS;idx++) sumc += std::real(psi[idx] * std::conj(psi[idx]) * sp->vxc_c[idx]); + GlobalSums(&sumf, 1, pct.grid_comm); + GlobalSums(&sumc, 1, pct.grid_comm); + sumf *= get_vel_f(); + sumc *= get_vel(); + sp->vxc_correction = sumf - sumc; + double sum1 = 1.0; if(ct.norm_conserving_pp) { diff --git a/RMG/Common/GetTe.cpp b/RMG/Common/GetTe.cpp index 74230687b..183756218 100644 --- a/RMG/Common/GetTe.cpp +++ b/RMG/Common/GetTe.cpp @@ -83,7 +83,7 @@ template void GetTe (double * rho, double * rho_oppo, double * rhocore, double * rhoc, double * vh_in, double * vxc_in, Kpoint **Kptr, int ii_flag) { int state, kpt, idx, FP0_BASIS, P0_BASIS; - double t1; + double t1, t2, t3; double vel, cvel, ES_pa = 0.0; bool potential_acceleration = (ct.potential_acceleration_constant_step > 0.0); if(Verify ("kohn_sham_solver","davidson", Kptr[0]->ControlMap)) potential_acceleration = false; @@ -108,6 +108,8 @@ void GetTe (double * rho, double * rho_oppo, double * rhocore, double * rhoc, do double ldaU_E = 0.0; double ldaU_H = 0.0; + double vnuc_correction = 0.0; + double vxc_correction = 0.0; int nspin = 1; if(ct.nspin == 2 && !ct.AFM) nspin = 2; for (idx = 0; idx < nspin; idx++) @@ -117,18 +119,29 @@ void GetTe (double * rho, double * rho_oppo, double * rhocore, double * rhoc, do kptr = Kptr[kpt]; t1 = 0.0; + t2 = 0.0; + t3 = 0.0; for (state = 0; state < ct.num_states; state++) { t1 += (kptr->Kstates[state].occupation[idx] * kptr->Kstates[state].eig[idx]); + t2 += (kptr->Kstates[state].occupation[idx] * + kptr->Kstates[state].vnuc_correction); + t3 += (kptr->Kstates[state].occupation[idx] * + kptr->Kstates[state].vxc_correction); } eigsum += t1 * kptr->kp.kweight; + vnuc_correction += t2 * kptr->kp.kweight; + vxc_correction += t3 * kptr->kp.kweight; } } eigsum = RmgSumAll(eigsum, pct.kpsub_comm); + vnuc_correction = RmgSumAll(vnuc_correction, pct.kpsub_comm); + vxc_correction = RmgSumAll(vxc_correction, pct.kpsub_comm); + if(ct.AFM) eigsum *= 2.0; if((ct.ldaU_mode != LDA_PLUS_U_NONE) && (ct.num_ldaU_ions > 0)) @@ -245,6 +258,8 @@ void GetTe (double * rho, double * rho_oppo, double * rhocore, double * rhoc, do /* Sum them all up */ ct.ldaU_E = ldaU_E; ct.TOTAL = eigsum - ct.ES - xcstate + ct.XC + ct.II + ct.ldaU_E + ct.scf_correction + ct.Evdw; +// ct.TOTAL = eigsum - ct.ES - xcstate + ct.XC + ct.II + ct.ldaU_E + ct.scf_correction + ct.Evdw + +// vnuc_correction + vxc_correction; if(ct.xc_is_hybrid && Functional::is_exx_active()) ct.TOTAL -= ct.FOCK; // AFM case requires counting FOCK energy twice if(ct.xc_is_hybrid && Functional::is_exx_active() && ct.AFM) ct.TOTAL -= ct.FOCK; diff --git a/RMG/Common/RmgThread.cpp b/RMG/Common/RmgThread.cpp index ac8402367..7211f6120 100644 --- a/RMG/Common/RmgThread.cpp +++ b/RMG/Common/RmgThread.cpp @@ -192,9 +192,9 @@ void *run_threads(void *v) { switch(ss.job) { case HYBRID_GET_RHO: if(ct.is_gamma) - GetNewRhoOne((double *)ss.p1, (Prolong *)ss.p2, (double *)ss.p3, ss.fd_diag); + GetNewRhoOne((State *)ss.p1, (Prolong *)ss.p2, (double *)ss.p3, ss.fd_diag); else - GetNewRhoOne((std::complex *)ss.p1, (Prolong *)ss.p2, (double *)ss.p3, ss.fd_diag); + GetNewRhoOne((State> *)ss.p1, (Prolong *)ss.p2, (double *)ss.p3, ss.fd_diag); break; case HYBRID_EIG: // Performs a single multigrid sweep over an orbital if(ct.is_gamma) { diff --git a/RMG/Headers/prototypes_rmg.h b/RMG/Headers/prototypes_rmg.h index ede3fd9fb..5d41328bb 100644 --- a/RMG/Headers/prototypes_rmg.h +++ b/RMG/Headers/prototypes_rmg.h @@ -41,7 +41,7 @@ template void MolecularDynamics (Kpoint **Kptr, double * vxc, double * vh, double * vnuc, double * rho, double * rho_oppo, double * rhoc, double * rhocore); -template void GetNewRhoOne(OrbitalType *psi, Prolong *P, double *work, double scale); +template void GetNewRhoOne(State *psi, Prolong *P, double *work, double scale); template void GetNewRho(Kpoint **Kpts, double *rho); template void GetNewRhoPre(Kpoint **Kpts, double *rho); template void GetNewRhoPost(Kpoint **Kpts, double *rho); From eccc43b28b312262e44eb0693cd461e9928780df Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Tue, 14 May 2024 18:44:04 -0400 Subject: [PATCH 04/33] Add a hartree correction term. --- Headers/State.h | 5 +++++ RMG/Common/GetNewRho.cpp | 24 ++++++++++++++++++++++-- RMG/Common/GetTe.cpp | 15 ++++++++++----- 3 files changed, 37 insertions(+), 7 deletions(-) diff --git a/Headers/State.h b/Headers/State.h index 50773b0f7..6ee1e5ce5 100644 --- a/Headers/State.h +++ b/Headers/State.h @@ -63,8 +63,13 @@ template class State { /** EXC energy correction term */ double vxc_correction; + /** ES energy correction term */ + double vh_correction; + /** Hartree potential */ double *vh; + double *vh_f; // Ephemeral object that only exists in GetNewRho + double *vh_c; // Ephemeral object that only exists in GetNewRho /** Exchange correlation potential */ double *vxc; diff --git a/RMG/Common/GetNewRho.cpp b/RMG/Common/GetNewRho.cpp index 699ea279b..c9b0d4eb8 100644 --- a/RMG/Common/GetNewRho.cpp +++ b/RMG/Common/GetNewRho.cpp @@ -126,19 +126,24 @@ template void GetNewRhoPre(Kpoint **Kpts, do double *work = new double[FP0_BASIS * factor](); // Get filtered vnuc on fine grid - std::vector vnuc_f, vxc_f; + std::vector vnuc_f, vxc_f, vh_f; vnuc_f.resize(FP0_BASIS); vxc_f.resize(FP0_BASIS); + vh_f.resize(FP0_BASIS); for(int idx=0;idxKstates[0].vnuc[idx]; FftFilter(vnuc_f.data(), *fine_pwaves, *coarse_pwaves, LOW_PASS); for(int idx=0;idxKstates[0].vxc[idx]; FftFilter(vxc_f.data(), *fine_pwaves, *coarse_pwaves, LOW_PASS); + for(int idx=0;idxKstates[0].vh[idx]; + FftFilter(vh_f.data(), *fine_pwaves, *coarse_pwaves, LOW_PASS); - std::vector vnuc_c, vxc_c; + std::vector vnuc_c, vxc_c, vh_c; vnuc_c.resize(P0_BASIS); vxc_c.resize(P0_BASIS); + vh_c.resize(P0_BASIS); GetVtotPsi (vnuc_c.data(), vnuc_f.data(), Rmg_G->default_FG_RATIO); GetVtotPsi (vxc_c.data(), vxc_f.data(), Rmg_G->default_FG_RATIO); + GetVtotPsi (vh_c.data(), vh_f.data(), Rmg_G->default_FG_RATIO); int active_threads = ct.MG_THREADS_PER_NODE; @@ -163,6 +168,8 @@ template void GetNewRhoPre(Kpoint **Kpts, do Kpts[kpt]->Kstates[st1+ist].vnuc_c = vnuc_c.data(); Kpts[kpt]->Kstates[st1+ist].vxc_f = vxc_f.data(); Kpts[kpt]->Kstates[st1+ist].vxc_c = vxc_c.data(); + Kpts[kpt]->Kstates[st1+ist].vh_f = vh_f.data(); + Kpts[kpt]->Kstates[st1+ist].vh_c = vh_c.data(); double scale = Kpts[kpt]->Kstates[st1+ist].occupation[0] * Kpts[kpt]->kp.kweight; thread_control.p1 = (void *)&Kpts[kpt]->Kstates[st1+ist]; thread_control.p2 = (void *)&P; @@ -183,6 +190,8 @@ template void GetNewRhoPre(Kpoint **Kpts, do Kpts[kpt]->Kstates[st1].vnuc_c = vnuc_c.data(); Kpts[kpt]->Kstates[st1].vxc_f = vxc_f.data(); Kpts[kpt]->Kstates[st1].vxc_c = vxc_c.data(); + Kpts[kpt]->Kstates[st1].vh_f = vh_f.data(); + Kpts[kpt]->Kstates[st1].vh_c = vh_c.data(); double scale = Kpts[kpt]->Kstates[st1].occupation[0] * Kpts[kpt]->kp.kweight; GetNewRhoOne(&Kpts[kpt]->Kstates[st1], &P, work, scale); } @@ -255,6 +264,17 @@ template void GetNewRhoOne(State *sp, Prolon sumc *= get_vel(); sp->vxc_correction = sumf - sumc; + sumf = 0.0; + for(int idx=0;idx < FP0_BASIS;idx++) sumf += std::real(psi_f[idx] * std::conj(psi_f[idx]) * sp->vh_f[idx]); + sumc = 0.0; + for(int idx=0;idx < P0_BASIS;idx++) sumc += std::real(psi[idx] * std::conj(psi[idx]) * sp->vh_c[idx]); + GlobalSums(&sumf, 1, pct.grid_comm); + GlobalSums(&sumc, 1, pct.grid_comm); + sumf *= get_vel_f(); + sumc *= get_vel(); + sp->vh_correction = sumf - sumc; + + double sum1 = 1.0; if(ct.norm_conserving_pp) { diff --git a/RMG/Common/GetTe.cpp b/RMG/Common/GetTe.cpp index 183756218..5caa6beac 100644 --- a/RMG/Common/GetTe.cpp +++ b/RMG/Common/GetTe.cpp @@ -83,7 +83,6 @@ template void GetTe (double * rho, double * rho_oppo, double * rhocore, double * rhoc, double * vh_in, double * vxc_in, Kpoint **Kptr, int ii_flag) { int state, kpt, idx, FP0_BASIS, P0_BASIS; - double t1, t2, t3; double vel, cvel, ES_pa = 0.0; bool potential_acceleration = (ct.potential_acceleration_constant_step > 0.0); if(Verify ("kohn_sham_solver","davidson", Kptr[0]->ControlMap)) potential_acceleration = false; @@ -110,6 +109,7 @@ void GetTe (double * rho, double * rho_oppo, double * rhocore, double * rhoc, do double vnuc_correction = 0.0; double vxc_correction = 0.0; + double vh_correction = 0.0; int nspin = 1; if(ct.nspin == 2 && !ct.AFM) nspin = 2; for (idx = 0; idx < nspin; idx++) @@ -118,9 +118,10 @@ void GetTe (double * rho, double * rho_oppo, double * rhocore, double * rhoc, do { kptr = Kptr[kpt]; - t1 = 0.0; - t2 = 0.0; - t3 = 0.0; + double t1 = 0.0; + double t2 = 0.0; + double t3 = 0.0; + double t4 = 0.0; for (state = 0; state < ct.num_states; state++) { @@ -130,17 +131,21 @@ void GetTe (double * rho, double * rho_oppo, double * rhocore, double * rhoc, do kptr->Kstates[state].vnuc_correction); t3 += (kptr->Kstates[state].occupation[idx] * kptr->Kstates[state].vxc_correction); + t4 += (kptr->Kstates[state].occupation[idx] * + kptr->Kstates[state].vh_correction); } eigsum += t1 * kptr->kp.kweight; vnuc_correction += t2 * kptr->kp.kweight; vxc_correction += t3 * kptr->kp.kweight; + vh_correction += t4 * kptr->kp.kweight; } } eigsum = RmgSumAll(eigsum, pct.kpsub_comm); vnuc_correction = RmgSumAll(vnuc_correction, pct.kpsub_comm); vxc_correction = RmgSumAll(vxc_correction, pct.kpsub_comm); + vh_correction = RmgSumAll(vh_correction, pct.kpsub_comm); if(ct.AFM) eigsum *= 2.0; @@ -259,7 +264,7 @@ void GetTe (double * rho, double * rho_oppo, double * rhocore, double * rhoc, do ct.ldaU_E = ldaU_E; ct.TOTAL = eigsum - ct.ES - xcstate + ct.XC + ct.II + ct.ldaU_E + ct.scf_correction + ct.Evdw; // ct.TOTAL = eigsum - ct.ES - xcstate + ct.XC + ct.II + ct.ldaU_E + ct.scf_correction + ct.Evdw + -// vnuc_correction + vxc_correction; +// vnuc_correction + vxc_correction + vh_correction; if(ct.xc_is_hybrid && Functional::is_exx_active()) ct.TOTAL -= ct.FOCK; // AFM case requires counting FOCK energy twice if(ct.xc_is_hybrid && Functional::is_exx_active() && ct.AFM) ct.TOTAL -= ct.FOCK; From 014ec12ee65c5cd570fcda98a81f03eec120e434 Mon Sep 17 00:00:00 2001 From: WenchangLu Date: Tue, 14 May 2024 17:04:06 -0800 Subject: [PATCH 05/33] add XDATCAR output for relax --- Headers/common_prototypes.h | 2 ++ Input/ReadDynamics.cpp | 9 +++++++++ Misc/CMakeLists.txt | 1 + RMG/Common/Relax.cpp | 10 ++++++++++ 4 files changed, 22 insertions(+) diff --git a/Headers/common_prototypes.h b/Headers/common_prototypes.h index b70025cde..7bfe00a2f 100644 --- a/Headers/common_prototypes.h +++ b/Headers/common_prototypes.h @@ -19,6 +19,8 @@ template T MyConj(T val); +void WritePoscar(FILE *FH, int md_step); + /* Blas wrappers */ void QMD_daxpy (int n, double alpha, double *x, int incx, double *y, int incy); void QMD_dscal (int n, double alpha, double *x, int incx); diff --git a/Input/ReadDynamics.cpp b/Input/ReadDynamics.cpp index 4d68331a5..fe99332f4 100644 --- a/Input/ReadDynamics.cpp +++ b/Input/ReadDynamics.cpp @@ -166,6 +166,15 @@ void ReadDynamics(char *cfile, CONTROL& lc, std::unordered_mapnum_atoms +=1; + } + } diff --git a/Misc/CMakeLists.txt b/Misc/CMakeLists.txt index 78ea13b7b..15a1e7b07 100644 --- a/Misc/CMakeLists.txt +++ b/Misc/CMakeLists.txt @@ -1,4 +1,5 @@ add_library (Misc +WritePoscar.cpp OutputBandPlot.cpp kind.f90 kpoint_grid.f90 diff --git a/RMG/Common/Relax.cpp b/RMG/Common/Relax.cpp index d25f30716..b5917f20a 100644 --- a/RMG/Common/Relax.cpp +++ b/RMG/Common/Relax.cpp @@ -64,7 +64,14 @@ template void Relax (int steps, double * vxc, double * vh WriteRestart (ct.outfile, vh, rho, rho_oppo, vxc, Kptr); } + FILE *XDATCAR_fh = NULL; + if(pct.imgpe == 0) + { + std::string filename = std::string(pct.image_path[pct.thisimg]) + std::string(ct.basename) + ".XDATCAR5"; + XDATCAR_fh = fopen(filename.c_str(), "w"); + WritePoscar(XDATCAR_fh, rlx_steps); + } /* ---------- begin relax loop --------- */ DONE = (ct.max_md_steps < 1 || steps < 1); @@ -149,6 +156,7 @@ template void Relax (int steps, double * vxc, double * vh /* quench the electrons and calculate forces */ Quench (vxc, vh, vnuc, rho, rho_oppo, rhocore, rhoc, Kptr, true); + if(pct.imgpe == 0) WritePoscar(XDATCAR_fh, rlx_steps); /* save data to file for future restart */ WriteRestart (ct.outfile, vh, rho, rho_oppo, vxc, Kptr); @@ -184,6 +192,8 @@ template void Relax (int steps, double * vxc, double * vh DONE = (CONV_FORCE || MAX_STEPS); } + if(pct.imgpe == 0) fclose(XDATCAR_fh); + /* ---------- end relax loop --------- */ if (ct.max_md_steps > 0 && steps > 0) From ee87c24ba152b08e27dafd99e5b5a37d1374676f Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Wed, 15 May 2024 13:38:07 -0400 Subject: [PATCH 06/33] Test code commented out. --- RMG/Subdiag/Subdiag.cpp | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/RMG/Subdiag/Subdiag.cpp b/RMG/Subdiag/Subdiag.cpp index 07671f593..970420ede 100644 --- a/RMG/Subdiag/Subdiag.cpp +++ b/RMG/Subdiag/Subdiag.cpp @@ -87,6 +87,7 @@ template void Kpoint::Subdiag (double *vtot_eig, // The distributed solvers are handled in a different routine now if(ct.subdiag_driver == SUBDIAG_SCALAPACK || ct.subdiag_driver == SUBDIAG_ELPA) { +exit(0); Subdiag_Scalapack(this, h_psi); return; } @@ -217,7 +218,12 @@ template void Kpoint::Subdiag (double *vtot_eig, // Reduce diagonal elements in double precision MPI_Allreduce(MPI_IN_PLACE, (double *)D, 2 * nstates * factor, MPI_DOUBLE, MPI_SUM, grid_comm); - for(int i=0;i < nstates;i++) Hij[i*nstates + i] = D[i]; + for(int i=0;i < nstates;i++) + { + State *sp = &Kstates[i]; +// Hij[i*nstates + i] = D[i] + sp->vnuc_correction + sp->vxc_correction + sp->vh_correction; + Hij[i*nstates + i] = D[i]; + } for(int i=0;i < nstates;i++) Sij[i*nstates + i] = D[i+nstates]; // Fill in upper triangle of S From 05f13d4a42590733e99e172683b5f433a29f038c Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Wed, 15 May 2024 14:11:31 -0400 Subject: [PATCH 07/33] Fix debug code. --- RMG/Subdiag/Subdiag.cpp | 1 - 1 file changed, 1 deletion(-) diff --git a/RMG/Subdiag/Subdiag.cpp b/RMG/Subdiag/Subdiag.cpp index 970420ede..e20a3960e 100644 --- a/RMG/Subdiag/Subdiag.cpp +++ b/RMG/Subdiag/Subdiag.cpp @@ -87,7 +87,6 @@ template void Kpoint::Subdiag (double *vtot_eig, // The distributed solvers are handled in a different routine now if(ct.subdiag_driver == SUBDIAG_SCALAPACK || ct.subdiag_driver == SUBDIAG_ELPA) { -exit(0); Subdiag_Scalapack(this, h_psi); return; } From 9da1eb55037c1c09b8f1324116daa5698d23ff6e Mon Sep 17 00:00:00 2001 From: WenchangLu Date: Wed, 15 May 2024 10:43:51 -0800 Subject: [PATCH 08/33] forget WritePoscar file --- Misc/WritePoscar.cpp | 71 +++++++++++++++++++++++++++++++++++++++++ RMG/Subdiag/Subdiag.cpp | 3 +- 2 files changed, 73 insertions(+), 1 deletion(-) create mode 100644 Misc/WritePoscar.cpp diff --git a/Misc/WritePoscar.cpp b/Misc/WritePoscar.cpp new file mode 100644 index 000000000..3b60bdd52 --- /dev/null +++ b/Misc/WritePoscar.cpp @@ -0,0 +1,71 @@ +/* + * + * Copyright 2014 The RMG Project Developers. See the COPYRIGHT file + * at the top-level directory of this distribution or in the current + * directory. + * + * This file is part of RMG. + * RMG is free software: you can redistribute it and/or modify + * it under the terms of the GNU General Public License as published by + * the Free Software Foundation, either version 2 of the License, or + * any later version. + * + * RMG is distributed in the hope that it will be useful, + * but WITHOUT ANY WARRANTY; without even the implied warranty of + * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + * GNU General Public License for more details. + * + * You should have received a copy of the GNU General Public License + * along with this program. If not, see . + * +*/ + + +#include +#include +#include + +#include "common_prototypes.h" +#include "Functional.h" +#include "RmgParallelFft.h" +#include "transition.h" +#include "Functional.h" + +/* Writes out header information */ +void WritePoscar(FILE *FH, int md_step) +{ + if(md_step == 0) + { + fprintf(FH, "%s\n", ct.description.c_str()); + fprintf(FH, "1.0\n"); + fprintf(FH, "%f %f %f\n", Rmg_L.a0[0] * a0_A, Rmg_L.a0[1] * a0_A, Rmg_L.a0[2] * a0_A); + fprintf(FH, "%f %f %f\n", Rmg_L.a1[0] * a0_A, Rmg_L.a1[1] * a0_A, Rmg_L.a1[2] * a0_A); + fprintf(FH, "%f %f %f\n", Rmg_L.a2[0] * a0_A, Rmg_L.a2[1] * a0_A, Rmg_L.a2[2] * a0_A); + + for (auto& sp : Species) + { + fprintf(FH, "%6.6s", sp.atomic_symbol); + } + fprintf(FH, "\n"); + + for (auto& sp : Species) + { + fprintf(FH, "%6d ", sp.num_atoms); + } + fprintf(FH, "\n"); + } + fprintf(FH, "Cartesian configuration %d\n", md_step); + + for (int isp = 0; isp < (int)Species.size(); isp++) + { + for(auto& Atom : Atoms) + { + if(Atom.species == isp) + { + fprintf(FH, "%16.8e %16.8e %16.8e\n", Atom.crds[0] * a0_A, Atom.crds[1] * a0_A, Atom.crds[2] * a0_A); + } + } + } + + fflush(FH); +} diff --git a/RMG/Subdiag/Subdiag.cpp b/RMG/Subdiag/Subdiag.cpp index 970420ede..c0d3061cb 100644 --- a/RMG/Subdiag/Subdiag.cpp +++ b/RMG/Subdiag/Subdiag.cpp @@ -221,8 +221,9 @@ exit(0); for(int i=0;i < nstates;i++) { State *sp = &Kstates[i]; -// Hij[i*nstates + i] = D[i] + sp->vnuc_correction + sp->vxc_correction + sp->vh_correction; Hij[i*nstates + i] = D[i]; + //if( ct.scf_steps == (ct.max_scf_steps-1)) + // Hij[i*nstates + i] = D[i] + sp->vnuc_correction + sp->vxc_correction + sp->vh_correction; } for(int i=0;i < nstates;i++) Sij[i*nstates + i] = D[i+nstates]; From cbcb9930737148b0b53c68bffde435cb643cec04 Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Thu, 16 May 2024 13:14:05 -0400 Subject: [PATCH 09/33] Make sure to initialized corrections to zero. --- RMG/Common/Init.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/RMG/Common/Init.cpp b/RMG/Common/Init.cpp index b7bb68d77..51492db6b 100644 --- a/RMG/Common/Init.cpp +++ b/RMG/Common/Init.cpp @@ -339,6 +339,9 @@ template void Init (double * vh, double * rho, double * r Kptr[kpt]->Kstates[st1].vxc = vxc; Kptr[kpt]->Kstates[st1].vh = vh; Kptr[kpt]->Kstates[st1].vnuc = vnuc; + Kptr[kpt]->Kstates[st1].vxc_correction = 0.0; + Kptr[kpt]->Kstates[st1].vh_correction = 0.0; + Kptr[kpt]->Kstates[st1].vnuc_correction = 0.0; Kptr[kpt]->Kstates[st1].pbasis = P0_BASIS; Kptr[kpt]->Kstates[st1].istate = st1; rptr_k +=P0_BASIS * ct.noncoll_factor; From e3e9f774c836cf9a2890cbbd180d1e24d201ac65 Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Sat, 18 May 2024 07:00:11 -0400 Subject: [PATCH 10/33] Removed unneeded filtering steps for vnuc and vxc. --- RMG/Common/GetNewRho.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/RMG/Common/GetNewRho.cpp b/RMG/Common/GetNewRho.cpp index c9b0d4eb8..78cd1f568 100644 --- a/RMG/Common/GetNewRho.cpp +++ b/RMG/Common/GetNewRho.cpp @@ -131,10 +131,10 @@ template void GetNewRhoPre(Kpoint **Kpts, do vxc_f.resize(FP0_BASIS); vh_f.resize(FP0_BASIS); for(int idx=0;idxKstates[0].vnuc[idx]; - FftFilter(vnuc_f.data(), *fine_pwaves, *coarse_pwaves, LOW_PASS); for(int idx=0;idxKstates[0].vxc[idx]; - FftFilter(vxc_f.data(), *fine_pwaves, *coarse_pwaves, LOW_PASS); for(int idx=0;idxKstates[0].vh[idx]; + // vnuc and vxc are already filtered to the coarse grid but need to do vh to be consistent + // with term contained in eigenvalue sum. FftFilter(vh_f.data(), *fine_pwaves, *coarse_pwaves, LOW_PASS); std::vector vnuc_c, vxc_c, vh_c; From a567ce65b73a041d33d16d4af2b49a0e8952e9d3 Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Sat, 18 May 2024 09:31:54 -0400 Subject: [PATCH 11/33] When setting ecut below what the grid supports gcut was being set inconsistently in the difference Pw objects. This commit fixes that. --- Misc/Pw.cpp | 9 ++++++--- RMG/Common/Init.cpp | 9 ++++++--- RMG/Common/Reinit.cpp | 3 +++ US_PP/InitPseudo.cpp | 3 +++ 4 files changed, 18 insertions(+), 6 deletions(-) diff --git a/Misc/Pw.cpp b/Misc/Pw.cpp index 25c90cd79..79d8fdc25 100644 --- a/Misc/Pw.cpp +++ b/Misc/Pw.cpp @@ -93,9 +93,9 @@ Pw::Pw (BaseGrid &G, Lattice &L, int ratio, bool gamma_flag) // zero out g-vector array for(size_t ix=0;ix < this->pbasis;ix++) { - this->g->a[0] = 0.0; - this->g->a[1] = 0.0; - this->g->a[2] = 0.0; + this->g[ix].a[0] = 0.0; + this->g[ix].a[1] = 0.0; + this->g[ix].a[2] = 0.0; } // Get G^2 cutoff. @@ -1458,6 +1458,9 @@ void Pw::remask(void) if(this->gmags[idx] > this->gcut) { this->gmask[idx] = false; + this->g[idx].a[0] = 0.0; + this->g[idx].a[1] = 0.0; + this->g[idx].a[2] = 0.0; this->ng--; } else diff --git a/RMG/Common/Init.cpp b/RMG/Common/Init.cpp index 51492db6b..c161e383f 100644 --- a/RMG/Common/Init.cpp +++ b/RMG/Common/Init.cpp @@ -129,7 +129,7 @@ template void Init (double * vh, double * rho, double * r if(ct.ecutwfc > 0.0) { double tpiba2 = 4.0 * PI * PI / (Rmg_L.celldm[0] * Rmg_L.celldm[0]); - double ecut = coarse_pwaves->gmax * tpiba2; + double ecut = coarse_pwaves->gcut * tpiba2; if(ecut < ct.ecutwfc) { @@ -138,9 +138,12 @@ template void Init (double * vh, double * rho, double * r else { coarse_pwaves->gcut = ct.ecutwfc / tpiba2; - //coarse_pwaves->remask(); + int t1 = (int)sqrt(coarse_pwaves->gcut); + coarse_pwaves->gcut = (double)(t1*t1); + coarse_pwaves->remask(); fine_pwaves->gcut = coarse_pwaves->gcut * Rmg_G->default_FG_RATIO * Rmg_G->default_FG_RATIO; - //fine_pwaves->remask(); + fine_pwaves->remask(); + } } //int fgcount = coarse_pwaves->count_filtered_gvectors(ct.filter_factor); diff --git a/RMG/Common/Reinit.cpp b/RMG/Common/Reinit.cpp index 4bb465af6..dcbfa71fc 100644 --- a/RMG/Common/Reinit.cpp +++ b/RMG/Common/Reinit.cpp @@ -205,6 +205,9 @@ template void Reinit (double * vh, double * rho, double * sp->prj_pwave = new Pw(*Rmg_G, Rmg_L, 1, false); } + // In case ecutwfc is set below what the grid supports + sp->prj_pwave->gcut = coarse_pwaves->gcut; + sp->prj_pwave->remask(); } diff --git a/US_PP/InitPseudo.cpp b/US_PP/InitPseudo.cpp index a2418e9ed..f62ba004b 100644 --- a/US_PP/InitPseudo.cpp +++ b/US_PP/InitPseudo.cpp @@ -152,6 +152,9 @@ void SPECIES::InitPseudo (Lattice &L, BaseGrid *G, bool write_flag) this->prj_pwave = new Pw(*G, L, 1, false); } + // In case ecutwfc is set below what the grid supports + this->prj_pwave->gcut = coarse_pwaves->gcut; + this->prj_pwave->remask(); this->ldim = Radius2grid (this->lradius, ct.hmingrid / (double)G->default_FG_RATIO, L.get_ibrav_type(), ct.localize_localpp); this->ldim = this->ldim/2 * 2 +1; From 743eac94e39bf28bfb147552c80dedd192aa1f49 Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Sat, 18 May 2024 21:56:23 -0400 Subject: [PATCH 12/33] Renormalize wavefunctions after interpolation. --- RMG/Common/GetNewRho.cpp | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/RMG/Common/GetNewRho.cpp b/RMG/Common/GetNewRho.cpp index 78cd1f568..32886916f 100644 --- a/RMG/Common/GetNewRho.cpp +++ b/RMG/Common/GetNewRho.cpp @@ -244,6 +244,14 @@ template void GetNewRhoOne(State *sp, Prolon if(ct.noncoll) P->prolong(&psi_f[FP0_BASIS], &psi[half_dimx*half_dimy*half_dimz], dimx, dimy, dimz, half_dimx, half_dimy, half_dimz); + // Fix any normalization change from interpolation + double snorm = 0.0; + for(int idx=0;idx < FP0_BASIS;idx++) snorm += std::real(psi_f[idx] * std::conj(psi_f[idx])); + GlobalSums(&snorm, 1, pct.grid_comm); + snorm *= get_vel_f(); + snorm = 1.0 / sqrt(snorm); + for(int idx=0;idx < FP0_BASIS;idx++) psi_f[idx] *= snorm; + double sumf = 0.0; for(int idx=0;idx < FP0_BASIS;idx++) sumf += std::real(psi_f[idx] * std::conj(psi_f[idx]) * sp->vnuc_f[idx]); double sumc = 0.0; From d0c4e1eecda17f6b37f84507b4f45567b83ad98b Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Sat, 18 May 2024 22:13:43 -0400 Subject: [PATCH 13/33] Renormalize wavefunctions after interpolation. --- Misc/GetFdFactor.cpp | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/Misc/GetFdFactor.cpp b/Misc/GetFdFactor.cpp index 45d396b89..deb5cebc1 100644 --- a/Misc/GetFdFactor.cpp +++ b/Misc/GetFdFactor.cpp @@ -6,6 +6,8 @@ #include "Pw.h" #include "Lattice.h" #include "transition.h" +#include "GlobalSums.h" + void SetCfacs(double *cf, double val) @@ -161,6 +163,14 @@ void GetFdFactor(int kpt) P.prolong(pwork2, orbital, ratio*pxdim, ratio*pydim, ratio*pzdim, pxdim, pydim, pzdim); + double snorm = 0.0; + for(int idx=0;idx < fpbasis;idx++) snorm += std::real(pwork2[idx] * std::conj(pwork2[idx])); + GlobalSums(&snorm, 1, pct.grid_comm); + snorm *= get_vel_f(); + snorm = 1.0 / sqrt(snorm); + for(int idx=0;idx < fpbasis;idx++) pwork2[idx] *= snorm; + + FftLaplacianFine(pwork2, pwork3); double pfd_ke = ComputeKineticEnergy(pwork2, pwork3, fpbasis); pdiffs.push_back(pfft_ke - pfd_ke); From 2ecb062fe6cd97d6b1f67df7a707eb2b6131f4ac Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Sun, 19 May 2024 08:43:47 -0400 Subject: [PATCH 14/33] Disabled for now while figuting out how to handle case of extended orbitals. --- Misc/GetFdFactor.cpp | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/Misc/GetFdFactor.cpp b/Misc/GetFdFactor.cpp index deb5cebc1..bbdc74bb5 100644 --- a/Misc/GetFdFactor.cpp +++ b/Misc/GetFdFactor.cpp @@ -163,13 +163,17 @@ void GetFdFactor(int kpt) P.prolong(pwork2, orbital, ratio*pxdim, ratio*pydim, ratio*pzdim, pxdim, pydim, pzdim); +#if 0 +// If the pseudopotential radial grid does not extend out far enough to ensure good +// normalization for extended states this can fail badly so leaving it blocked out +// for now. double snorm = 0.0; for(int idx=0;idx < fpbasis;idx++) snorm += std::real(pwork2[idx] * std::conj(pwork2[idx])); GlobalSums(&snorm, 1, pct.grid_comm); snorm *= get_vel_f(); snorm = 1.0 / sqrt(snorm); for(int idx=0;idx < fpbasis;idx++) pwork2[idx] *= snorm; - +#endif FftLaplacianFine(pwork2, pwork3); double pfd_ke = ComputeKineticEnergy(pwork2, pwork3, fpbasis); From b4a8cee5e7fae2c66a3149dffeb45fd208deeee7 Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Sun, 19 May 2024 18:34:24 -0400 Subject: [PATCH 15/33] More updates for adaptive mixing. Also applied a damping function to atomic orbitals to handle extended states. --- Input/LoadUpfPseudo.cpp | 5 +++++ Misc/GetFdFactor.cpp | 21 +++++++++------------ RMG/Common/GetTe.cpp | 11 ++++++++--- RMG/Common/Init.cpp | 6 ++---- 4 files changed, 24 insertions(+), 19 deletions(-) diff --git a/Input/LoadUpfPseudo.cpp b/Input/LoadUpfPseudo.cpp index 49720f82a..29593011d 100644 --- a/Input/LoadUpfPseudo.cpp +++ b/Input/LoadUpfPseudo.cpp @@ -388,6 +388,11 @@ void LoadUpfPseudo(SPECIES *sp) // UPF stores atomic wavefunctions * r so divide through for(int ix = 0;ix < sp->rg_points;ix++) sp->atomic_wave[iwf][ix] /= sp->r[ix]; + for(int ix = 0;ix < sp->rg_points;ix++) + { + if(sp->r[ix] > 8.0) sp->atomic_wave[iwf][ix] *= exp(-(sp->r[ix] - 8.0)*(sp->r[ix] - 8.0)); + } + } ct.max_orbitals = std::max(ct.max_orbitals, sp->num_atomic_waves_m); sp->num_orbitals = sp->num_atomic_waves_m; diff --git a/Misc/GetFdFactor.cpp b/Misc/GetFdFactor.cpp index bbdc74bb5..6157cb2fe 100644 --- a/Misc/GetFdFactor.cpp +++ b/Misc/GetFdFactor.cpp @@ -140,6 +140,15 @@ void GetFdFactor(int kpt) FftLaplacianCoarse(orbital, work); double fft_ke = ComputeKineticEnergy(orbital, work, pbasis); +#if 0 + // Debug code for checking normalization + double snorm = 0.0; + for(int idx=0;idx < pbasis;idx++) snorm += std::real(orbital[idx] * std::conj(orbital[idx])); + GlobalSums(&snorm, 1, pct.grid_comm); + snorm *= get_vel(); + snorm = 1.0 / sqrt(snorm); +if(pct.gridpe==0)printf("SNORM %d %d %14.8f\n",sp.num_orbitals,ip,snorm); +#endif FftInterpolation(*Rmg_G, orbital, pwork1, ratio, false); FftLaplacianFine(pwork1, pwork3); double pfft_ke = ComputeKineticEnergy(pwork1, pwork3, fpbasis); @@ -163,18 +172,6 @@ void GetFdFactor(int kpt) P.prolong(pwork2, orbital, ratio*pxdim, ratio*pydim, ratio*pzdim, pxdim, pydim, pzdim); -#if 0 -// If the pseudopotential radial grid does not extend out far enough to ensure good -// normalization for extended states this can fail badly so leaving it blocked out -// for now. - double snorm = 0.0; - for(int idx=0;idx < fpbasis;idx++) snorm += std::real(pwork2[idx] * std::conj(pwork2[idx])); - GlobalSums(&snorm, 1, pct.grid_comm); - snorm *= get_vel_f(); - snorm = 1.0 / sqrt(snorm); - for(int idx=0;idx < fpbasis;idx++) pwork2[idx] *= snorm; -#endif - FftLaplacianFine(pwork2, pwork3); double pfd_ke = ComputeKineticEnergy(pwork2, pwork3, fpbasis); pdiffs.push_back(pfft_ke - pfd_ke); diff --git a/RMG/Common/GetTe.cpp b/RMG/Common/GetTe.cpp index 5caa6beac..fc4c3f758 100644 --- a/RMG/Common/GetTe.cpp +++ b/RMG/Common/GetTe.cpp @@ -262,9 +262,14 @@ void GetTe (double * rho, double * rho_oppo, double * rhocore, double * rhoc, do /* Sum them all up */ ct.ldaU_E = ldaU_E; - ct.TOTAL = eigsum - ct.ES - xcstate + ct.XC + ct.II + ct.ldaU_E + ct.scf_correction + ct.Evdw; -// ct.TOTAL = eigsum - ct.ES - xcstate + ct.XC + ct.II + ct.ldaU_E + ct.scf_correction + ct.Evdw + -// vnuc_correction + vxc_correction + vh_correction; +// ct.TOTAL = eigsum - ct.ES - xcstate + ct.XC + ct.II + ct.ldaU_E + ct.scf_correction + ct.Evdw; + ct.TOTAL = eigsum - ct.ES - xcstate + ct.XC + ct.II + ct.ldaU_E + ct.scf_correction + ct.Evdw + + vnuc_correction + vxc_correction + vh_correction; + if(ct.verbose && pct.gridpe==0) + { + printf("\nENERGY CORRECTIONS %14.10f %14.10f %14.10f %14.10f\n", + vnuc_correction + vxc_correction + vh_correction,vnuc_correction, vxc_correction, vh_correction); + } if(ct.xc_is_hybrid && Functional::is_exx_active()) ct.TOTAL -= ct.FOCK; // AFM case requires counting FOCK energy twice if(ct.xc_is_hybrid && Functional::is_exx_active() && ct.AFM) ct.TOTAL -= ct.FOCK; diff --git a/RMG/Common/Init.cpp b/RMG/Common/Init.cpp index c161e383f..6d95f1f21 100644 --- a/RMG/Common/Init.cpp +++ b/RMG/Common/Init.cpp @@ -138,11 +138,9 @@ template void Init (double * vh, double * rho, double * r else { coarse_pwaves->gcut = ct.ecutwfc / tpiba2; - int t1 = (int)sqrt(coarse_pwaves->gcut); - coarse_pwaves->gcut = (double)(t1*t1); - coarse_pwaves->remask(); + //coarse_pwaves->remask(); fine_pwaves->gcut = coarse_pwaves->gcut * Rmg_G->default_FG_RATIO * Rmg_G->default_FG_RATIO; - fine_pwaves->remask(); + //fine_pwaves->remask(); } } From 35222e8e6d91f2be71304499ea78e15e2cd526cc Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Sun, 19 May 2024 18:47:35 -0400 Subject: [PATCH 16/33] Back out energy correction pending further testing. --- RMG/Common/GetTe.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/RMG/Common/GetTe.cpp b/RMG/Common/GetTe.cpp index fc4c3f758..15a949876 100644 --- a/RMG/Common/GetTe.cpp +++ b/RMG/Common/GetTe.cpp @@ -262,9 +262,9 @@ void GetTe (double * rho, double * rho_oppo, double * rhocore, double * rhoc, do /* Sum them all up */ ct.ldaU_E = ldaU_E; -// ct.TOTAL = eigsum - ct.ES - xcstate + ct.XC + ct.II + ct.ldaU_E + ct.scf_correction + ct.Evdw; - ct.TOTAL = eigsum - ct.ES - xcstate + ct.XC + ct.II + ct.ldaU_E + ct.scf_correction + ct.Evdw + - vnuc_correction + vxc_correction + vh_correction; + ct.TOTAL = eigsum - ct.ES - xcstate + ct.XC + ct.II + ct.ldaU_E + ct.scf_correction + ct.Evdw; +// ct.TOTAL = eigsum - ct.ES - xcstate + ct.XC + ct.II + ct.ldaU_E + ct.scf_correction + ct.Evdw + +// vnuc_correction + vxc_correction + vh_correction; if(ct.verbose && pct.gridpe==0) { printf("\nENERGY CORRECTIONS %14.10f %14.10f %14.10f %14.10f\n", From 66366337e6f8c6d5fe12f3ee3b6711eae67fd585 Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Sun, 19 May 2024 19:25:49 -0400 Subject: [PATCH 17/33] Reenable energy corrections for norm conserving pseudopotentials but disable for ultrasoft and non collinear case. --- RMG/Common/GetNewRho.cpp | 78 +++++++++++++++++++++------------------- RMG/Common/GetTe.cpp | 13 +++++-- 2 files changed, 51 insertions(+), 40 deletions(-) diff --git a/RMG/Common/GetNewRho.cpp b/RMG/Common/GetNewRho.cpp index 32886916f..4cbdff6a4 100644 --- a/RMG/Common/GetNewRho.cpp +++ b/RMG/Common/GetNewRho.cpp @@ -244,44 +244,48 @@ template void GetNewRhoOne(State *sp, Prolon if(ct.noncoll) P->prolong(&psi_f[FP0_BASIS], &psi[half_dimx*half_dimy*half_dimz], dimx, dimy, dimz, half_dimx, half_dimy, half_dimz); - // Fix any normalization change from interpolation - double snorm = 0.0; - for(int idx=0;idx < FP0_BASIS;idx++) snorm += std::real(psi_f[idx] * std::conj(psi_f[idx])); - GlobalSums(&snorm, 1, pct.grid_comm); - snorm *= get_vel_f(); - snorm = 1.0 / sqrt(snorm); - for(int idx=0;idx < FP0_BASIS;idx++) psi_f[idx] *= snorm; - - double sumf = 0.0; - for(int idx=0;idx < FP0_BASIS;idx++) sumf += std::real(psi_f[idx] * std::conj(psi_f[idx]) * sp->vnuc_f[idx]); - double sumc = 0.0; - for(int idx=0;idx < P0_BASIS;idx++) sumc += std::real(psi[idx] * std::conj(psi[idx]) * sp->vnuc_c[idx]); - GlobalSums(&sumf, 1, pct.grid_comm); - GlobalSums(&sumc, 1, pct.grid_comm); - sumf *= get_vel_f(); - sumc *= get_vel(); - sp->vnuc_correction = sumf - sumc; - - sumf = 0.0; - for(int idx=0;idx < FP0_BASIS;idx++) sumf += std::real(psi_f[idx] * std::conj(psi_f[idx]) * sp->vxc_f[idx]); - sumc = 0.0; - for(int idx=0;idx < P0_BASIS;idx++) sumc += std::real(psi[idx] * std::conj(psi[idx]) * sp->vxc_c[idx]); - GlobalSums(&sumf, 1, pct.grid_comm); - GlobalSums(&sumc, 1, pct.grid_comm); - sumf *= get_vel_f(); - sumc *= get_vel(); - sp->vxc_correction = sumf - sumc; - - sumf = 0.0; - for(int idx=0;idx < FP0_BASIS;idx++) sumf += std::real(psi_f[idx] * std::conj(psi_f[idx]) * sp->vh_f[idx]); - sumc = 0.0; - for(int idx=0;idx < P0_BASIS;idx++) sumc += std::real(psi[idx] * std::conj(psi[idx]) * sp->vh_c[idx]); - GlobalSums(&sumf, 1, pct.grid_comm); - GlobalSums(&sumc, 1, pct.grid_comm); - sumf *= get_vel_f(); - sumc *= get_vel(); - sp->vh_correction = sumf - sumc; + // Energy correction terms evaluated in this block + if(ct.norm_conserving_pp) + { + // Fix any normalization change from interpolation + double snorm = 0.0; + for(int idx=0;idx < FP0_BASIS;idx++) snorm += std::real(psi_f[idx] * std::conj(psi_f[idx])); + GlobalSums(&snorm, 1, pct.grid_comm); + snorm *= get_vel_f(); + snorm = 1.0 / sqrt(snorm); + for(int idx=0;idx < FP0_BASIS;idx++) psi_f[idx] *= snorm; + + double sumf = 0.0; + for(int idx=0;idx < FP0_BASIS;idx++) sumf += std::real(psi_f[idx] * std::conj(psi_f[idx]) * sp->vnuc_f[idx]); + double sumc = 0.0; + for(int idx=0;idx < P0_BASIS;idx++) sumc += std::real(psi[idx] * std::conj(psi[idx]) * sp->vnuc_c[idx]); + GlobalSums(&sumf, 1, pct.grid_comm); + GlobalSums(&sumc, 1, pct.grid_comm); + sumf *= get_vel_f(); + sumc *= get_vel(); + sp->vnuc_correction = sumf - sumc; + + sumf = 0.0; + for(int idx=0;idx < FP0_BASIS;idx++) sumf += std::real(psi_f[idx] * std::conj(psi_f[idx]) * sp->vxc_f[idx]); + sumc = 0.0; + for(int idx=0;idx < P0_BASIS;idx++) sumc += std::real(psi[idx] * std::conj(psi[idx]) * sp->vxc_c[idx]); + GlobalSums(&sumf, 1, pct.grid_comm); + GlobalSums(&sumc, 1, pct.grid_comm); + sumf *= get_vel_f(); + sumc *= get_vel(); + sp->vxc_correction = sumf - sumc; + + sumf = 0.0; + for(int idx=0;idx < FP0_BASIS;idx++) sumf += std::real(psi_f[idx] * std::conj(psi_f[idx]) * sp->vh_f[idx]); + sumc = 0.0; + for(int idx=0;idx < P0_BASIS;idx++) sumc += std::real(psi[idx] * std::conj(psi[idx]) * sp->vh_c[idx]); + GlobalSums(&sumf, 1, pct.grid_comm); + GlobalSums(&sumc, 1, pct.grid_comm); + sumf *= get_vel_f(); + sumc *= get_vel(); + sp->vh_correction = sumf - sumc; + } double sum1 = 1.0; if(ct.norm_conserving_pp) diff --git a/RMG/Common/GetTe.cpp b/RMG/Common/GetTe.cpp index 15a949876..0826e005b 100644 --- a/RMG/Common/GetTe.cpp +++ b/RMG/Common/GetTe.cpp @@ -262,9 +262,16 @@ void GetTe (double * rho, double * rho_oppo, double * rhocore, double * rhoc, do /* Sum them all up */ ct.ldaU_E = ldaU_E; - ct.TOTAL = eigsum - ct.ES - xcstate + ct.XC + ct.II + ct.ldaU_E + ct.scf_correction + ct.Evdw; -// ct.TOTAL = eigsum - ct.ES - xcstate + ct.XC + ct.II + ct.ldaU_E + ct.scf_correction + ct.Evdw + -// vnuc_correction + vxc_correction + vh_correction; + if(ct.noncoll || !ct.norm_conserving_pp) + { + ct.TOTAL = eigsum - ct.ES - xcstate + ct.XC + ct.II + ct.ldaU_E + ct.scf_correction + ct.Evdw; + } + else + { + ct.TOTAL = eigsum - ct.ES - xcstate + ct.XC + ct.II + ct.ldaU_E + ct.scf_correction + ct.Evdw + + vnuc_correction + vxc_correction + vh_correction; + } + if(ct.verbose && pct.gridpe==0) { printf("\nENERGY CORRECTIONS %14.10f %14.10f %14.10f %14.10f\n", From f1808a72e98d8780cf3664b9ffdd89daa89980dc Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Mon, 20 May 2024 09:44:14 -0400 Subject: [PATCH 18/33] Disable energy corrections pending updates to the objective function. --- Input/LoadUpfPseudo.cpp | 2 +- RMG/Common/GetTe.cpp | 3 ++- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/Input/LoadUpfPseudo.cpp b/Input/LoadUpfPseudo.cpp index 29593011d..1415cb4f5 100644 --- a/Input/LoadUpfPseudo.cpp +++ b/Input/LoadUpfPseudo.cpp @@ -390,7 +390,7 @@ void LoadUpfPseudo(SPECIES *sp) for(int ix = 0;ix < sp->rg_points;ix++) sp->atomic_wave[iwf][ix] /= sp->r[ix]; for(int ix = 0;ix < sp->rg_points;ix++) { - if(sp->r[ix] > 8.0) sp->atomic_wave[iwf][ix] *= exp(-(sp->r[ix] - 8.0)*(sp->r[ix] - 8.0)); +// if(sp->r[ix] > 8.0) sp->atomic_wave[iwf][ix] *= exp(-(sp->r[ix] - 8.0)*(sp->r[ix] - 8.0)); } } diff --git a/RMG/Common/GetTe.cpp b/RMG/Common/GetTe.cpp index 0826e005b..d8cfaf03f 100644 --- a/RMG/Common/GetTe.cpp +++ b/RMG/Common/GetTe.cpp @@ -262,7 +262,8 @@ void GetTe (double * rho, double * rho_oppo, double * rhocore, double * rhoc, do /* Sum them all up */ ct.ldaU_E = ldaU_E; - if(ct.noncoll || !ct.norm_conserving_pp) + //if(ct.noncoll || !ct.norm_conserving_pp) + if(1) { ct.TOTAL = eigsum - ct.ES - xcstate + ct.XC + ct.II + ct.ldaU_E + ct.scf_correction + ct.Evdw; } From 7ea4b1377d18e39d955a9ce972800dc2cf184e03 Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Wed, 22 May 2024 16:16:24 -0400 Subject: [PATCH 19/33] Added polynomial fitting routines. --- Headers/transition.h | 1 + Misc/PolyFit.cpp | 928 +++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 929 insertions(+) create mode 100644 Misc/PolyFit.cpp diff --git a/Headers/transition.h b/Headers/transition.h index c0c09b859..b6ffe3974 100644 --- a/Headers/transition.h +++ b/Headers/transition.h @@ -202,6 +202,7 @@ void Precond_drho(double *); template void Write_Wfs_forWannier(int kpt_global, Kpoint *kptr, std::vector exclude_bands, std::string wavefule); double GetPlanarAnisotropy(double *density); void GetFdFactor(int kidx); +void SimplePolyFit(const double *x, double *y, const size_t n, const size_t k, double *beta); #endif #endif diff --git a/Misc/PolyFit.cpp b/Misc/PolyFit.cpp new file mode 100644 index 000000000..89a4365a6 --- /dev/null +++ b/Misc/PolyFit.cpp @@ -0,0 +1,928 @@ + +// ******************************************************************** +// * Code PolyFit * +// * Written by Ianik Plante * +// * * +// * KBR * +// * 2400 NASA Parkway, Houston, TX 77058 * +// * Ianik.Plante-1@nasa.gov * +// * * +// * This code is used to fit a series of n points with a polynomial * +// * of degree k, and calculation of error bars on the coefficients. * +// * If error is provided on the y values, it is possible to use a * +// * weighted fit as an option. Another option provided is to fix the * +// * intercept value, i.e. the first parameter. * +// * * +// * This code has been written partially using data from publicly * +// * available sources. * +// * * +// * The code works to the best of the author's knowledge, but some * +// * bugs may be present. This code is provided as-is, with no * +// * warranty of any kind. By using this code you agree that the * +// * author, the company KBR or NASA are not responsible for possible * +// * problems related to the usage of this code. * +// * * +// * The program has been reviewed and approved by export control for * +// * public release. However some export restriction exists. Please * +// * respect applicable laws. * +// * * +// ******************************************************************** + + +#include +#include +#include +#include +#include +#include + +using namespace std; + +#define MAXIT 100 +#define EPS 3.0e-7 +#define FPMIN 1.0e-30 + + + +/* + * zlib License + * + * Regularized Incomplete Beta Function + * + * Copyright (c) 2016, 2017 Lewis Van Winkle + * http://CodePlea.com + * + * This software is provided 'as-is', without any express or implied + * warranty. In no event will the authors be held liable for any damages + * arising from the use of this software. + * + * Permission is granted to anyone to use this software for any purpose, + * including commercial applications, and to alter it and redistribute it + * freely, subject to the following restrictions: + * + * 1. The origin of this software must not be misrepresented; you must not + * claim that you wrote the original software. If you use this software + * in a product, an acknowledgement in the product documentation would be + * appreciated but is not required. + * 2. Altered source versions must be plainly marked as such, and must not be + * misrepresented as being the original software. + * 3. This notice may not be removed or altered from any source distribution. + */ + +#define STOP 1.0e-8 +#define TINY 1.0e-30 + +// Adapted from https://github.com/codeplea/incbeta +double incbeta(double a, double b, double x) { + if (x < 0.0 || x > 1.0) return 1.0/0.0; + + if (a<=0.) { + std::cout << "Warning: a should be >0"; + return 0.; + } + + if (b<=0.) { + std::cout << "Warning: b should be >0"; + return 0.; + } + + + /*The continued fraction converges nicely for x < (a+1)/(a+b+2)*/ + if (x > (a+1.0)/(a+b+2.0)) { + return (1.0-incbeta(b,a,1.0-x)); /*Use the fact that beta is symmetrical.*/ + } + + /*Find the first part before the continued fraction.*/ + const double lbeta_ab = lgamma(a)+lgamma(b)-lgamma(a+b); + const double front = exp(log(x)*a+log(1.0-x)*b-lbeta_ab) / a; + + /*Use Lentz's algorithm to evaluate the continued fraction.*/ + double f = 1.0, c = 1.0, d = 0.0; + + int i, m; + for (i = 0; i <= 200; ++i) { + m = i/2; + + double numerator; + if (i == 0) { + numerator = 1.0; /*First numerator is 1.0.*/ + } else if (i % 2 == 0) { + numerator = (m*(b-m)*x)/((a+2.0*m-1.0)*(a+2.0*m)); /*Even term.*/ + } else { + numerator = -((a+m)*(a+b+m)*x)/((a+2.0*m)*(a+2.0*m+1)); /*Odd term.*/ + } + + /*Do an iteration of Lentz's algorithm.*/ + d = 1.0 + numerator * d; + if (fabs(d) < TINY) d = TINY; + d = 1.0 / d; + + c = 1.0 + numerator / c; + if (fabs(c) < TINY) c = TINY; + + const double cd = c*d; + f *= cd; + + /*Check for stop.*/ + if (fabs(1.0-cd) < STOP) { + return front * (f-1.0); + } + } + + return 1.0/0.0; /*Needed more loops, did not converge.*/ +} + +double invincbeta(double y,double alpha, double beta) { + + if (y <= 0.) return 0.; + else if (y >= 1.) return 1.; + if (alpha<=0.) { + std::cout << "Warning: alpha should be >0"; + return 0.; + } + + if (beta<=0.) { + std::cout << "Warning: beta should be >0"; + return 0.; + } + + + double x = 0.5; + double a = 0; + double b = 1; + double precision = 1.e-8; + double binit = y; + double bcur = incbeta(alpha,beta,x); + + while (fabs(bcur-binit)>precision) { + + if ((bcur-binit)<0) { + a = x; + } + else { + b = x; + } + x = (a+b)*0.5; + bcur = incbeta(alpha,beta,x); + + //std::cout << x << "\t" << bcur << "\n"; + + + } + + return x; + + +} + + + +// Calculate the t value for a Student distribution +// Adapted from http://www.cplusplus.com/forum/beginner/216098/ +// ************************************************************** +double CalculateTValueStudent(const double nu, const double alpha) { + + double precision = 1.e-5; + + if (alpha<=0. || alpha >= 1.) return 0.; + + double x = invincbeta(2.*min(alpha,1.-alpha), 0.5*nu, 0.5); + x = sqrt(nu*(1.-x)/x); + return (alpha >= 0.5? x : -x); + + +} + +// Cumulative distribution for Student-t +// ************************************************************** +double cdfStudent(const double nu, const double t) +{ + double x = nu/(t*t+nu); + + return 1.-incbeta(0.5*nu,0.5,x); +} + +// Cumulative distribution for Fisher F +// ************************************************************** +double cdfFisher(const double df1, const double df2, const double x) { + double y = df1*x/(df1*x+df2); + return incbeta(0.5*df1,0.5*df2,y); +} + +// Initialize a 2D array +// ************************************************************** +double **Make2DArray(const size_t rows, const size_t cols) { + + double **array; + + array = new double*[rows]; + for(size_t i = 0; i < rows; i++) { + array[i] = new double[cols]; + } + + for(size_t i = 0; i < rows; i++) { + for(size_t j = 0; j < cols; j++) { + array[i][j] = 0.; + } + } + + return array; + +} + +void Free2DArray(double **array, const size_t rows, const size_t cols) { + + for(size_t i = 0; i < rows; i++) { + delete [] array[i]; + } + delete [] array; +} + +// Transpose a 2D array +// ************************************************************** +double **MatTrans(double **array, const size_t rows, const size_t cols) { + + double **arrayT = Make2DArray(cols,rows); + + for(size_t i = 0; i < rows; i++) { + for(size_t j = 0; j < cols; j++) { + arrayT[j][i] = array[i][j]; + } + } + + return arrayT; + +} + +// Perform the multiplication of matrix A[m1,m2] by B[m2,m3] +// ************************************************************** +double **MatMul(const size_t m1, const size_t m2, const size_t m3, double **A, double **B) { + + double **array = Make2DArray(m1,m3); + + for (size_t i=0; i0.) { + Weights[i][i] = 1./(erry[i]*erry[i]); + } + else { + Weights[i][i] = 0.; + } + break; + } + + } + +} + +// Calculate the standard error on the beta coefficients +// ************************************************************** +void CalculateSERRBeta(const bool fixedinter, const double SE, size_t k, double *serbeta, double **XTWXInv) { + + size_t begin = 0; + if (fixedinter) begin = 1; + + serbeta[0] = 0.; + for (size_t i=begin; i<(k+1); i++) { + serbeta[i] = SE*sqrt(XTWXInv[i][i]); + } + +} + +// Display the polynomial +// ************************************************************** +void DisplayPolynomial(const size_t k) { + + cout << "y = "; + for (size_t i=0; i<(k+1); i++) { + cout << "A" << i; + if (i>0) cout << "X"; + if (i>1) cout << "^" << i; + if (iF" << endl; + cout << "Model\t" << k << "\t" << (TSS-RSS) << "\t" << (TSS-RSS)/k << "\t" << FVal << "\t" << pFVal << endl; + cout << "Error\t" << nstar-k << "\t" << RSS << "\t" << RSS/(nstar-k) << endl; + cout << "Total\t" << nstar << "\t" << TSS << endl << endl; + +} + + +// Display the coefficients of the polynomial +// ************************************************************** +void DisplayCoefs(const size_t k, const size_t nstar, const double tstudentval, const double *coefbeta, const double *serbeta) { + + double lcibeta; // Low confidence interval coefficients + double hcibeta; // High confidence interval coefficients + + cout << "Polynomial coefficients" << endl; + cout << "Coeff\tValue\tStdErr\tLowCI\tHighCI\tStudent-t\tProb>|t|" << endl; + + for (size_t i=0; i<(k+1); i++) { + lcibeta = coefbeta[i]-tstudentval*serbeta[i]; + hcibeta = coefbeta[i]+tstudentval*serbeta[i]; + cout << "A" << i << "\t"; + cout << coefbeta[i] << "\t"; + cout << serbeta[i] << "\t"; + cout << lcibeta << "\t"; + cout << hcibeta << "\t"; + + if (serbeta[i]>0) { + cout << coefbeta[i]/serbeta[i] << "\t"; + cout << 1.-cdfStudent(nstar-k, coefbeta[i]/serbeta[i]); + } else { + cout << "-\t-"; + } + + cout << endl; + } + +} + +// Display some statistics values +// ************************************************************** +void DisplayStatistics(const size_t n, const size_t nstar, const size_t k, const double RSS, const double R2, +const double R2Adj, const double SE) { + + + cout << endl; + cout << "Statistics" << endl; + cout << "Number of points: " << n << endl; + cout << "Degrees of freedom: " << nstar-k << endl; + cout << "Residual sum of squares: " << RSS << endl; + cout << "R-square (COD): " << R2 << endl; + cout << "Adj R-square: " << R2Adj << endl; + cout << "RMSE: " << SE << endl << endl; + + +} + + +// Display the covariance and correlation matrix +// ************************************************************** +void DisplayCovCorrMatrix(const size_t k, const double sigma, const bool fixed, double **XTWXInv) { + + + double **CovMatrix = Make2DArray(k+1,k+1); + double **CorrMatrix = Make2DArray(k+1,k+1); + + for (size_t i=0; instar) { + cout << "The polynomial order is too high. Max should be " << n << " for adjustable A0 "; + cout << "and " << n-1 << " for fixed A0. "; + cout << "Program stopped" << endl; + return -1; + } + + if (k==nstar) { + cout << "The degree of freedom is equal to the number of points. "; + cout << "The fit will be exact." << endl; + } + + XTWXInv = Make2DArray(k+1,k+1); + Weights = Make2DArray(n,n); + + // Build the weight matrix + // ************************************************************** + CalculateWeights(erry, Weights, n, wtype); + + cout << "Weights" << endl; + displayMat(Weights,n,n); + + if (determinant(Weights,n)==0.) { + cout << "One or more points have 0 error. Review the errors on points or use no weighting. "; + cout << "Program stopped" << endl; + return -1; + } + + // Calculate the coefficients of the fit + // ************************************************************** + PolyFit(x,y,n,k,fixedinter,fixedinterval,coefbeta,Weights,XTWXInv); + + + // Calculate related values + // ************************************************************** + double RSS = CalculateRSS(x,y,coefbeta,Weights,fixed,n,k+1); + double TSS = CalculateTSS(x,y,coefbeta,Weights,fixedinter,n,k+1); + double R2 = CalculateR2COD(x,y,coefbeta,Weights,fixedinter,n,k+1); + double R2Adj = CalculateR2Adj(x,y,coefbeta,Weights,fixedinter,n,k+1); + + if ((nstar-k)>0) { + SE = sqrt(RSS/(nstar-k)); + tstudentval = fabs(CalculateTValueStudent(nstar-k, 1.-0.5*alphaval)); + } + cout << "t-student value: " << tstudentval << endl << endl; + + // Calculate the standard errors on the coefficients + // ************************************************************** + CalculateSERRBeta(fixedinter,SE,k,serbeta,XTWXInv); + + // Display polynomial + // ************************************************************** + DisplayPolynomial(k); + + // Display polynomial coefficients + // ************************************************************** + DisplayCoefs(k, nstar, tstudentval, coefbeta, serbeta); + + // Display statistics + // ************************************************************** + DisplayStatistics(n,nstar,k,RSS,R2,R2Adj,SE); + + // Display ANOVA table + // ************************************************************** + DisplayANOVA(nstar, k, TSS, RSS); + + // Write the prediction and confidence intervals + // ************************************************************** + WriteCIBands("CIBands2.dat",x,coefbeta,XTWXInv,tstudentval,SE,n,k); + + // Display the covariance and correlation matrix + // ************************************************************** + DisplayCovCorrMatrix(k, SE, fixedinter, XTWXInv); + + + +} +#endif + +void SimplePolyFit(const double *x, double *y, const size_t n, const size_t k, double *beta) +{ + double **XTWXInv = Make2DArray(k+1,k+1); + double **Weights = Make2DArray(n,n); + + double *erry = new double[n](); + CalculateWeights(erry, Weights, n, 0); + + PolyFit(x, y, n, k, false, 0.0, beta, Weights, XTWXInv); + + delete [] erry; + Free2DArray(Weights, n, n); + Free2DArray(XTWXInv, k+1, k+1); +} + + From 466d7f15a1c40d7221c9a5d11405fa0446215a13 Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Thu, 23 May 2024 07:44:51 -0400 Subject: [PATCH 20/33] Forgot to include this in last commit. --- Misc/CMakeLists.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/Misc/CMakeLists.txt b/Misc/CMakeLists.txt index 15a1e7b07..6e5211ed1 100644 --- a/Misc/CMakeLists.txt +++ b/Misc/CMakeLists.txt @@ -1,4 +1,5 @@ add_library (Misc +PolyFit.cpp WritePoscar.cpp OutputBandPlot.cpp kind.f90 From ffb95eee0357807f0dd73f38196e3a9b4d37f42e Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Wed, 29 May 2024 06:39:41 -0400 Subject: [PATCH 21/33] Added a flag (false by default) to control use of the energy correction term. Reorganized GetFdFactor. --- Headers/rmg_control.h | 3 ++ Headers/species.h | 6 +-- Input/ReadCommon.cpp | 3 ++ Misc/GetFdFactor.cpp | 94 ++++++++++++++++++++++++++------------ RMG/Common/CMakeLists.txt | 2 +- RMG/Common/GetFdFactor.cpp | 9 ++-- RMG/Common/GetTe.cpp | 16 +++---- 7 files changed, 84 insertions(+), 49 deletions(-) diff --git a/Headers/rmg_control.h b/Headers/rmg_control.h index 8f67e6989..f07d8f3b4 100644 --- a/Headers/rmg_control.h +++ b/Headers/rmg_control.h @@ -721,6 +721,9 @@ class CONTROL // Flag to indicate whether or not to use gpu managed memory bool gpu_managed_memory; + // Flag to use new energy correction terms + bool use_energy_correction; + #if CUDA_ENABLED || HIP_ENABLED || SYCL_ENABLED diff --git a/Headers/species.h b/Headers/species.h index 061eac6ab..abb427a3f 100644 --- a/Headers/species.h +++ b/Headers/species.h @@ -165,14 +165,10 @@ class SPECIES : Atomic std::vector atomic_wave_energy; /* Finite difference auto tuning factors. One for each atomic orbital (including m-dependence) */ - std::vector fd_factor1; - std::vector fd_fke1; std::vector fd_slopes; std::vector fd_xint; std::vector fd_yint; - std::vector pd_slopes; - std::vector pd_xint; - std::vector pd_yint; + std::vector fd_mins; std::vector pd_mins; std::vector atomic_wave_label; diff --git a/Input/ReadCommon.cpp b/Input/ReadCommon.cpp index 2e69e1e59..8b32b72fa 100644 --- a/Input/ReadCommon.cpp +++ b/Input/ReadCommon.cpp @@ -1233,6 +1233,9 @@ void ReadCommon(char *cfile, CONTROL& lc, PE_CONTROL& pelc, std::unordered_map #include +#include #include "main.h" #include "Atomic.h" #include "Pw.h" @@ -8,6 +9,8 @@ #include "transition.h" #include "GlobalSums.h" +using boost::math::tools::brent_find_minima; + void SetCfacs(double *cf, double val) @@ -32,11 +35,13 @@ double ComputeRhoGoodness(double *x1, double *x2, int pbasis) double rg = 0.0; for(int idx=0;idx *fftw_phase = new std::complex[pbasis]; double *orbital = new double[pbasis]; - std::vector cvals, diffs, pdiffs; + std::vector cvals, diffs; std::vector occ_weight; std::complex *beptr = (std::complex *)fftw_malloc(sizeof(std::complex) * pbasis); std::complex *gbptr = (std::complex *)fftw_malloc(sizeof(std::complex) * pbasis); @@ -88,14 +93,9 @@ void GetFdFactor(int kpt) // Loop over species for (auto& sp : Species) { - sp.fd_factor1.clear(); - sp.fd_fke1.clear(); sp.fd_slopes.clear(); sp.fd_xint.clear(); sp.fd_yint.clear(); - sp.pd_slopes.clear(); - sp.pd_xint.clear(); - sp.pd_yint.clear(); sp.pd_mins.clear(); // Set up an occupation weight array @@ -149,17 +149,20 @@ void GetFdFactor(int kpt) snorm = 1.0 / sqrt(snorm); if(pct.gridpe==0)printf("SNORM %d %d %14.8f\n",sp.num_orbitals,ip,snorm); #endif + + // Now do the FFT Interpolation to the fine grid to use as + // a reference standard for optimizing the prolongation operator. FftInterpolation(*Rmg_G, orbital, pwork1, ratio, false); - FftLaplacianFine(pwork1, pwork3); - double pfft_ke = ComputeKineticEnergy(pwork1, pwork3, fpbasis); double c2 = 0.0; cvals.clear(); diffs.clear(); - pdiffs.clear(); - // Linear fit with 2 points - for(int j=0;j < 2;j++) + std::vector yarr1, yarr2; + int N = 10; + double dx = 4.0 / (double)N; + for(int j=0;j < N;j++) { + SetCfacs(FD.cfac, c2); ApplyAOperator (orbital, work, kvec); double fd_ke = ComputeKineticEnergy(orbital, work, pbasis); @@ -167,16 +170,27 @@ if(pct.gridpe==0)printf("SNORM %d %d %14.8f\n",sp.num_orbitals,ip,snorm); fprintf(ct.logfile, "FFT-FD %e %e %e %e\n",c2, fft_ke, fd_ke, fft_ke - fd_ke); cvals.push_back(c2); diffs.push_back(fft_ke - fd_ke); + yarr1.push_back(fft_ke - fd_ke); Prolong P(ratio, ct.prolong_order, c2, *Rmg_T, Rmg_L, *Rmg_G); P.prolong(pwork2, orbital, ratio*pxdim, ratio*pydim, ratio*pzdim, pxdim, pydim, pzdim); - FftLaplacianFine(pwork2, pwork3); - double pfd_ke = ComputeKineticEnergy(pwork2, pwork3, fpbasis); - pdiffs.push_back(pfft_ke - pfd_ke); +#if 1 + // Fix any normalization change from interpolation + double snorm_f = 0.0; + for(int idx=0;idx < fpbasis;idx++) snorm_f += std::real(pwork2[idx] * std::conj(pwork2[idx])); + GlobalSums(&snorm_f, 1, pct.grid_comm); + snorm_f *= get_vel_f(); + snorm_f = 1.0 / sqrt(snorm_f); + for(int idx=0;idx < fpbasis;idx++) pwork2[idx] *= snorm_f; +#endif - c2 += 1.0; + FftLaplacianFine(pwork2, pwork3); + double rhogood = ComputeRhoGoodness(pwork1, pwork2, fpbasis); + if(ct.verbose && pct.gridpe==0)printf("rhogood %14.8f %14.8e\n",c2, rhogood); + yarr2.push_back(rhogood); + c2 += dx; } // Setup data for adaptive finite differencing double m = (diffs[1] - diffs[0])/(cvals[1] - cvals[0]); @@ -188,13 +202,37 @@ if(pct.gridpe==0)printf("SNORM %d %d %14.8f\n",sp.num_orbitals,ip,snorm); if(ct.verbose && pct.gridpe==0) fprintf(ct.logfile,"IP=%d M = %e %e %e\n",ip,m,x_int,diffs[0]); - m = (pdiffs[1] - pdiffs[0])/(cvals[1] - cvals[0]); - x_int = - pdiffs[0] / m; - sp.pd_slopes.push_back(m); - sp.pd_yint.push_back(diffs[0]); - x_int = std::max(x_int, 0.0); - sp.pd_xint.push_back(x_int); + // Linear fit for KE + static int korder = 1; + static double coeffs[10]; // Fitted polynomial coefficients + SimplePolyFit(cvals.data(), yarr1.data(), N, korder, coeffs); + const int double_bits = std::numeric_limits::digits; + if(ct.verbose && pct.gridpe==0)printf("ke params %14.8f %14.8f\n",coeffs[0], coeffs[1]); + double fd_xint = -coeffs[0]/coeffs[1]; // Want y-intercept + sp.fd_mins.push_back(fd_xint); + + // Cubic fit for rho + korder = 4; + SimplePolyFit(cvals.data(), yarr2.data(), N, korder, coeffs); + + // Find minimum using brent algorithm from boost + struct func_rho + { + double operator()(double const& x) + { + double fv = 0.0; + for(int ik = korder;ik > 0;ik--) + { + fv = x*(fv + coeffs[ik]); + } + fv += coeffs[0]; + return fv; + } + }; + std::pair rhomin = brent_find_minima(func_rho(), 0.0, 4.0, double_bits); + if(ct.verbose && pct.gridpe==0)printf("rho params %14.8f %14.8f\n",rhomin.first, rhomin.second); + sp.pd_mins.push_back(rhomin.first); } } @@ -210,13 +248,11 @@ if(pct.gridpe==0)printf("SNORM %d %d %14.8f\n",sp.num_orbitals,ip,snorm); a += Atom.Type->fd_slopes[i] * occ_weight[i] * (Atom.Type->fd_xint[i] - Atom.Type->fd_yint[i]); fweight += Atom.Type->fd_slopes[i] * occ_weight[i]; +// a += Atom.Type->fd_mins[i] * occ_weight[i]; +// fweight += occ_weight[i]; } - if(fabs(Atom.Type->pd_slopes[i]) > 1.0e-8) - { - p += Atom.Type->pd_slopes[i] * occ_weight[i] * - (Atom.Type->pd_xint[i] - Atom.Type->pd_yint[i]); - pweight += Atom.Type->pd_slopes[i] * occ_weight[i]; - } + p += Atom.Type->pd_mins[i] * occ_weight[i]; + pweight += occ_weight[i]; } } diff --git a/RMG/Common/CMakeLists.txt b/RMG/Common/CMakeLists.txt index 47617cd5f..1e0c768f1 100644 --- a/RMG/Common/CMakeLists.txt +++ b/RMG/Common/CMakeLists.txt @@ -1,5 +1,5 @@ add_library (RMG_Common -GetFdFactor.cpp +#GetFdFactor.cpp STM_calc.cpp ComputeHcore.cpp ComputeHpsi.cpp diff --git a/RMG/Common/GetFdFactor.cpp b/RMG/Common/GetFdFactor.cpp index a029b2fca..04763dffe 100644 --- a/RMG/Common/GetFdFactor.cpp +++ b/RMG/Common/GetFdFactor.cpp @@ -7,6 +7,11 @@ #include "Lattice.h" #include "transition.h" +/* + Not being used right now but in case we extend adaptive finite differencing to use + a per k-point value. +*/ + void SetCfacs(double *cf, double val); //void SetCfacs(double *cf, double val) @@ -63,8 +68,6 @@ template void Kpoint::GetFdFactor (void) // Loop over species for (auto& sp : Species) { - sp.fd_factor1.clear(); - sp.fd_fke1.clear(); sp.fd_slopes.clear(); sp.fd_xint.clear(); sp.fd_yint.clear(); @@ -132,8 +135,6 @@ template void Kpoint::GetFdFactor (void) sp.fd_yint.push_back(diffs[0]); if(ct.verbose && pct.gridpe==0)printf("IP=%d M = %e %e %e\n",ip,m,x_int,diffs[0]); - sp.fd_factor1.push_back(x_int); - sp.fd_fke1.push_back(fft_ke); } } diff --git a/RMG/Common/GetTe.cpp b/RMG/Common/GetTe.cpp index d8cfaf03f..16020e66a 100644 --- a/RMG/Common/GetTe.cpp +++ b/RMG/Common/GetTe.cpp @@ -262,21 +262,17 @@ void GetTe (double * rho, double * rho_oppo, double * rhocore, double * rhoc, do /* Sum them all up */ ct.ldaU_E = ldaU_E; - //if(ct.noncoll || !ct.norm_conserving_pp) - if(1) + ct.TOTAL = eigsum - ct.ES - xcstate + ct.XC + ct.II + ct.ldaU_E + ct.scf_correction + ct.Evdw; + if(ct.use_energy_correction && ct.norm_conserving_pp) { - ct.TOTAL = eigsum - ct.ES - xcstate + ct.XC + ct.II + ct.ldaU_E + ct.scf_correction + ct.Evdw; - } - else - { - ct.TOTAL = eigsum - ct.ES - xcstate + ct.XC + ct.II + ct.ldaU_E + ct.scf_correction + ct.Evdw + - vnuc_correction + vxc_correction + vh_correction; + if(!ct.noncoll) ct.TOTAL += vnuc_correction + vxc_correction + vh_correction; } - if(ct.verbose && pct.gridpe==0) + if(ct.verbose && ct.use_energy_correction && ct.norm_conserving_pp && pct.gridpe==0) { printf("\nENERGY CORRECTIONS %14.10f %14.10f %14.10f %14.10f\n", - vnuc_correction + vxc_correction + vh_correction,vnuc_correction, vxc_correction, vh_correction); + vnuc_correction, vxc_correction, vh_correction, + vnuc_correction + vxc_correction + vh_correction); } if(ct.xc_is_hybrid && Functional::is_exx_active()) ct.TOTAL -= ct.FOCK; // AFM case requires counting FOCK energy twice From 1dc3aaa8af3184efa41335077bca18d43715620c Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Wed, 29 May 2024 22:30:49 -0400 Subject: [PATCH 22/33] Add a flag to enable/disable adaptive cmix. --- Headers/rmg_control.h | 5 ++++- Headers/species.h | 1 + Input/ReadCommon.cpp | 4 ++++ Misc/GetFdFactor.cpp | 3 +-- 4 files changed, 10 insertions(+), 3 deletions(-) diff --git a/Headers/rmg_control.h b/Headers/rmg_control.h index f07d8f3b4..fd4bc464c 100644 --- a/Headers/rmg_control.h +++ b/Headers/rmg_control.h @@ -382,7 +382,10 @@ class CONTROL /* Prolong operator default order */ int prolong_order; /* Prolong operator mixing parameter */ - double cmix = 1.0; + double cmix = 0.0; + /* Flag indicating whether or not to use cmix */ + bool use_cmix = true; + // Flag indicating whether or not to use gpu finite differencing for the hamiltonian bool use_gpu_fd; diff --git a/Headers/species.h b/Headers/species.h index abb427a3f..1d9f303ec 100644 --- a/Headers/species.h +++ b/Headers/species.h @@ -170,6 +170,7 @@ class SPECIES : Atomic std::vector fd_yint; std::vector fd_mins; std::vector pd_mins; + std::vector pd_vals; std::vector atomic_wave_label; diff --git a/Input/ReadCommon.cpp b/Input/ReadCommon.cpp index 8b32b72fa..facd14912 100644 --- a/Input/ReadCommon.cpp +++ b/Input/ReadCommon.cpp @@ -736,6 +736,10 @@ void ReadCommon(char *cfile, CONTROL& lc, PE_CONTROL& pelc, std::unordered_map 2 && std::abs(pweight) > 1.0e-8) { if(ct.prolong_order > 2 && std::abs(pweight) > 1.0e-8) { From 85bc3bd4b27204c48caae069adc671ede1e02736 Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Mon, 10 Jun 2024 13:51:34 -0400 Subject: [PATCH 23/33] Require MPI 3 going forward. --- CMakeLists.txt | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/CMakeLists.txt b/CMakeLists.txt index b5d144927..e4a8faf11 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -207,6 +207,11 @@ if(CRAY_HOST) else() find_package(MPI REQUIRED) endif() + +if(${MPI_CXX_VERSION_MAJOR} LESS 3) + message(FATAL_ERROR "RMG requires MPI CXX version 3.0 or greater.") +endif() + set(RMGLIBS "${MPI_CXX_LIBRARIES}") list(APPEND RMGLIBS ${MPI_C_LIBRARIES}) list(APPEND RMGLIBS ${MPI_Fortran_LIBRARIES}) From 214dd5488d97109cec45d85feaa4c5b0843ef2bd Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Mon, 10 Jun 2024 15:19:06 -0400 Subject: [PATCH 24/33] Adjust settings where the symmetry object is created. --- Misc/InitIo.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/Misc/InitIo.cpp b/Misc/InitIo.cpp index ed7e32b84..cd1510a29 100644 --- a/Misc/InitIo.cpp +++ b/Misc/InitIo.cpp @@ -223,7 +223,8 @@ void InitIo (int argc, char **argv, std::unordered_map& } - Rmg_Symm = new Symmetry(Rmg_L, NX_GRID, NY_GRID, NZ_GRID, ct.FG_RATIO); + if((ct.is_use_symmetry == 1) || (ct.is_use_symmetry == 2 && !ct.is_gamma)) + Rmg_Symm = new Symmetry(Rmg_L, NX_GRID, NY_GRID, NZ_GRID, ct.FG_RATIO); if(ct.forceflag == BAND_STRUCTURE) From cc6f9c1a800f2f56514f4862cdfc0dc02522c746 Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Fri, 14 Jun 2024 20:17:29 -0400 Subject: [PATCH 25/33] Adaptive interpolation updates. --- Misc/GetFdFactor.cpp | 63 ++++++++++++++++++++++++-------------------- 1 file changed, 35 insertions(+), 28 deletions(-) diff --git a/Misc/GetFdFactor.cpp b/Misc/GetFdFactor.cpp index 02a4edd04..2726fce24 100644 --- a/Misc/GetFdFactor.cpp +++ b/Misc/GetFdFactor.cpp @@ -32,23 +32,22 @@ double ComputeKineticEnergy(double *x, double *lapx, int pbasis) double ComputeRhoGoodness(double *x1, double *x2, int pbasis) { - double rg = 0.0; + double rg1 = 0.0; for(int idx=0;idx 0.0) { @@ -93,6 +92,7 @@ void GetFdFactor(int kpt) // Loop over species for (auto& sp : Species) { + if(sp.nlccflag) is_core_correction = true; sp.fd_slopes.clear(); sp.fd_xint.clear(); sp.fd_yint.clear(); @@ -132,6 +132,16 @@ void GetFdFactor(int kpt) coarse_pwaves->FftInverse(gbptr, beptr); for (int idx = 0; idx < pbasis; idx++) orbital[idx] = std::real(beptr[idx]); + + // Make sure the orbital is normalized to 1.0 + double snorm = 0.0; + for(int idx=0;idx < pbasis;idx++) snorm += std::real(orbital[idx] * std::conj(orbital[idx])); + GlobalSums(&snorm, 1, pct.grid_comm); + snorm *= get_vel(); + snorm = 1.0 / sqrt(snorm); + for(int idx=0;idx < pbasis;idx++) orbital[idx] *= snorm; + if(ct.verbose && pct.gridpe==0 && pct.spinpe==0 && kpt==0) + printf("SNORM %d %d %14.8f\n",sp.num_orbitals,ip,snorm); /*Advance the fortward transform pointers */ fptr += pbasis; @@ -140,15 +150,6 @@ void GetFdFactor(int kpt) FftLaplacianCoarse(orbital, work); double fft_ke = ComputeKineticEnergy(orbital, work, pbasis); -#if 0 - // Debug code for checking normalization - double snorm = 0.0; - for(int idx=0;idx < pbasis;idx++) snorm += std::real(orbital[idx] * std::conj(orbital[idx])); - GlobalSums(&snorm, 1, pct.grid_comm); - snorm *= get_vel(); - snorm = 1.0 / sqrt(snorm); -if(pct.gridpe==0)printf("SNORM %d %d %14.8f\n",sp.num_orbitals,ip,snorm); -#endif // Now do the FFT Interpolation to the fine grid to use as // a reference standard for optimizing the prolongation operator. @@ -176,22 +177,21 @@ if(pct.gridpe==0)printf("SNORM %d %d %14.8f\n",sp.num_orbitals,ip,snorm); P.prolong(pwork2, orbital, ratio*pxdim, ratio*pydim, ratio*pzdim, pxdim, pydim, pzdim); -#if 1 - // Fix any normalization change from interpolation double snorm_f = 0.0; for(int idx=0;idx < fpbasis;idx++) snorm_f += std::real(pwork2[idx] * std::conj(pwork2[idx])); GlobalSums(&snorm_f, 1, pct.grid_comm); snorm_f *= get_vel_f(); snorm_f = 1.0 / sqrt(snorm_f); for(int idx=0;idx < fpbasis;idx++) pwork2[idx] *= snorm_f; -#endif - FftLaplacianFine(pwork2, pwork3); double rhogood = ComputeRhoGoodness(pwork1, pwork2, fpbasis); - if(ct.verbose && pct.gridpe==0)printf("rhogood %14.8f %14.8e\n",c2, rhogood); + if(ct.verbose && pct.gridpe==0 && pct.spinpe==0 && kpt==0) + printf("rhogood %14.8f %14.8e\n",c2, rhogood); yarr2.push_back(rhogood); c2 += dx; } + if(ct.verbose && pct.gridpe==0 && pct.spinpe==0 && kpt==0)printf("rhogood &&\n"); + // Setup data for adaptive finite differencing double m = (diffs[1] - diffs[0])/(cvals[1] - cvals[0]); double x_int = - diffs[0] / m; @@ -203,16 +203,19 @@ if(pct.gridpe==0)printf("SNORM %d %d %14.8f\n",sp.num_orbitals,ip,snorm); fprintf(ct.logfile,"IP=%d M = %e %e %e\n",ip,m,x_int,diffs[0]); // Linear fit for KE + MPI_Barrier(MPI_COMM_WORLD); static int korder = 1; static double coeffs[10]; // Fitted polynomial coefficients SimplePolyFit(cvals.data(), yarr1.data(), N, korder, coeffs); const int double_bits = std::numeric_limits::digits; - if(ct.verbose && pct.gridpe==0)printf("ke params %14.8f %14.8f\n",coeffs[0], coeffs[1]); + if(ct.verbose && pct.gridpe==0 && pct.spinpe==0 && kpt==0) + printf("ke params %14.8f %14.8f\n",coeffs[0], coeffs[1]); double fd_xint = -coeffs[0]/coeffs[1]; // Want y-intercept sp.fd_mins.push_back(fd_xint); - // Cubic fit for rho + // Quadratic fit for rho + MPI_Barrier(MPI_COMM_WORLD); korder = 4; SimplePolyFit(cvals.data(), yarr2.data(), N, korder, coeffs); @@ -231,7 +234,8 @@ if(pct.gridpe==0)printf("SNORM %d %d %14.8f\n",sp.num_orbitals,ip,snorm); } }; std::pair rhomin = brent_find_minima(func_rho(), 0.0, 4.0, double_bits); - if(ct.verbose && pct.gridpe==0)printf("rho params %14.8f %14.8f\n",rhomin.first, rhomin.second); + if(ct.verbose && pct.gridpe==0 && pct.spinpe==0 && kpt==0) + printf("rho params %14.8e %14.8e\n",rhomin.first, rhomin.second); sp.pd_mins.push_back(rhomin.first); } } @@ -258,12 +262,15 @@ if(pct.gridpe==0)printf("SNORM %d %d %14.8f\n",sp.num_orbitals,ip,snorm); if(ct.use_cmix && ct.prolong_order > 2 && std::abs(pweight) > 1.0e-8) { - if(ct.prolong_order > 2 && std::abs(pweight) > 1.0e-8) + if(is_core_correction == false && ct.norm_conserving_pp) { - if(ct.verbose && pct.gridpe == 0) - printf("cmix = %f\n", p/pweight); ct.cmix = p/pweight; } + else + { + if(pct.gridpe==0 && pct.spinpe==0 && kpt==0) + printf("Notice: Adaptive interpolation is disabled for USPP and NLCC pseudopotentials.\n"); + } } // If extrememly well converged then nothing to do here From 43749316bac9d9f21ea6ef19084fbb3e15e87d48 Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Sun, 16 Jun 2024 07:21:11 -0400 Subject: [PATCH 26/33] Cleanup and reorganization of adaptation code. --- Headers/species.h | 9 +- Misc/GetFdFactor.cpp | 231 ++++++++++++++++++++++++++----------------- 2 files changed, 147 insertions(+), 93 deletions(-) diff --git a/Headers/species.h b/Headers/species.h index 1d9f303ec..417c001fc 100644 --- a/Headers/species.h +++ b/Headers/species.h @@ -165,12 +165,13 @@ class SPECIES : Atomic std::vector atomic_wave_energy; /* Finite difference auto tuning factors. One for each atomic orbital (including m-dependence) */ - std::vector fd_slopes; - std::vector fd_xint; - std::vector fd_yint; + std::vector occ_weight; std::vector fd_mins; std::vector pd_mins; - std::vector pd_vals; + std::vector fd_rates; + std::vector pd_rates; + std::vector > fd_coeffs; + std::vector > pd_coeffs; std::vector atomic_wave_label; diff --git a/Misc/GetFdFactor.cpp b/Misc/GetFdFactor.cpp index 2726fce24..218fd6f31 100644 --- a/Misc/GetFdFactor.cpp +++ b/Misc/GetFdFactor.cpp @@ -2,6 +2,7 @@ #include #include #include +#include #include "main.h" #include "Atomic.h" #include "Pw.h" @@ -9,9 +10,65 @@ #include "transition.h" #include "GlobalSums.h" +/* + This routine is used to compute adaptive factors for the + kinetic energy and the charge density. The procedure used + for the kinetic energy is based on the method described in + + Adaptive finite differencing in high accuracy electronic structure calculations + E. L. Briggs, Wenchang Lu & J. Bernholc + npj Computational Materials volume 10, Article number: 17 (2024) + + but is modified to use the brent algorithm to find the value of M + which minimizes the error in the kinetic energy. + + +*/ + using boost::math::tools::brent_find_minima; +using namespace std::placeholders; +// Evaluates a polynomial of order up to 8 using coefficients in coeffs +double eval_poly(double x, int order, std::array &coeffs) +{ + double fv = 0.0; + for(int ik = order;ik > 0;ik--) + { + fv = x*(fv + coeffs[ik]); + } + fv += coeffs[0]; + return fv; +} + +// Evaluates the total kinetic energy error for use in the brent find minima routine +double eval_ke_error(double x) +{ + double kerr = 0.0; + for(auto& Atom : Atoms) + { + for(size_t i=0;i < Atom.Type->fd_coeffs.size();i++) + { + kerr += Atom.Type->occ_weight[i] * eval_poly(x, 2, Atom.Type->fd_coeffs[i]); + } + } + return kerr; +} + + +// Evaluates the total rho error for use in the brent find minima routine +double eval_rho_error(double x) +{ + double err = 0.0; + for(auto& Atom : Atoms) + { + for(size_t i=0;i < Atom.Type->fd_coeffs.size();i++) + { + err += Atom.Type->occ_weight[i] * eval_poly(x, 4, Atom.Type->pd_coeffs[i]); + } + } + return err; +} void SetCfacs(double *cf, double val) { @@ -30,6 +87,12 @@ double ComputeKineticEnergy(double *x, double *lapx, int pbasis) return ke; } +// Computes a measure of the effect on the charge density from +// interpolation errors. +// +// x1 = FFT interpolated orbital on fine grid +// x2 = Prolong interpolated orbital on fine grid +// double ComputeRhoGoodness(double *x1, double *x2, int pbasis) { double rg1 = 0.0; @@ -43,18 +106,41 @@ double ComputeRhoGoodness(double *x1, double *x2, int pbasis) return rg1; } +// Computes a measure of how strongly dependent the interpolated orbital +// is dependent on cmix. +// +// min = location of min for a specific orbital +// minval = the value at that minima +// coeffs = coefficients of the polynomial fit +// order = order of fitted polynomial +// +double ComputeRhoRate(double min, double minval, std::array &coeffs, int order) +{ + double fv1 = 0.0; + for(int ik = order;ik > 0;ik--) + { + fv1 = (min - 1.0)*(fv1 + coeffs[ik]); + } + fv1 += coeffs[0]; + fv1 = eval_poly(min - 1.0, order, coeffs); + double t1 = fv1 - minval; + return t1*t1; +} + + +// Main routine which is only for gamma right now but may be extended +// to compute a different value for different k-points at some time +// in the future. void GetFdFactor(int kpt) { + // For the boost brent algorithm + const int double_bits = std::numeric_limits::digits; FiniteDiff FD(&Rmg_L); - int is_core_correction = false; - if(ct.afd_cfac > 0.0) - { - FD.cfac[0] = ct.afd_cfac; - FD.cfac[1] = ct.afd_cfac; - return; - } + // cmix optimization for rho is currently not enabled for pseudopotentials + // with core corrections so we check later and disable it in that case. + int is_core_correction = false; std::complex I_t(0.0, 1.0); @@ -70,7 +156,7 @@ void GetFdFactor(int kpt) std::complex *fftw_phase = new std::complex[pbasis]; double *orbital = new double[pbasis]; - std::vector cvals, diffs; + std::vector cvals; std::vector occ_weight; std::complex *beptr = (std::complex *)fftw_malloc(sizeof(std::complex) * pbasis); std::complex *gbptr = (std::complex *)fftw_malloc(sizeof(std::complex) * pbasis); @@ -93,10 +179,10 @@ void GetFdFactor(int kpt) for (auto& sp : Species) { if(sp.nlccflag) is_core_correction = true; - sp.fd_slopes.clear(); - sp.fd_xint.clear(); - sp.fd_yint.clear(); sp.pd_mins.clear(); + sp.occ_weight.clear(); + sp.fd_coeffs.clear(); + sp.pd_coeffs.clear(); // Set up an occupation weight array for (int ip = 0; ip < sp.num_atomic_waves; ip++) @@ -108,6 +194,7 @@ void GetFdFactor(int kpt) for(int m = 0; m < 2*sp.atomic_wave_l[ip]+1; m++) { occ_weight.push_back(sp.atomic_wave_oc[ip] / (2*sp.atomic_wave_l[ip]+1)); + sp.occ_weight.push_back(sp.atomic_wave_oc[ip] / (2*sp.atomic_wave_l[ip]+1)); } } } @@ -157,7 +244,6 @@ void GetFdFactor(int kpt) double c2 = 0.0; cvals.clear(); - diffs.clear(); std::vector yarr1, yarr2; int N = 10; double dx = 4.0 / (double)N; @@ -170,8 +256,7 @@ void GetFdFactor(int kpt) if(ct.verbose && pct.gridpe == 0) fprintf(ct.logfile, "FFT-FD %e %e %e %e\n",c2, fft_ke, fd_ke, fft_ke - fd_ke); cvals.push_back(c2); - diffs.push_back(fft_ke - fd_ke); - yarr1.push_back(fft_ke - fd_ke); + yarr1.push_back((fft_ke - fd_ke)*(fft_ke - fd_ke)); Prolong P(ratio, ct.prolong_order, c2, *Rmg_T, Rmg_L, *Rmg_G); P.prolong(pwork2, orbital, ratio*pxdim, ratio*pydim, ratio*pzdim, @@ -192,107 +277,75 @@ void GetFdFactor(int kpt) } if(ct.verbose && pct.gridpe==0 && pct.spinpe==0 && kpt==0)printf("rhogood &&\n"); - // Setup data for adaptive finite differencing - double m = (diffs[1] - diffs[0])/(cvals[1] - cvals[0]); - double x_int = - diffs[0] / m; - sp.fd_slopes.push_back(m); - sp.fd_yint.push_back(diffs[0]); - x_int = std::max(x_int, 0.0); - sp.fd_xint.push_back(x_int); - if(ct.verbose && pct.gridpe==0) - fprintf(ct.logfile,"IP=%d M = %e %e %e\n",ip,m,x_int,diffs[0]); - - // Linear fit for KE + // Quadratic fit for KE + int order = 2; MPI_Barrier(MPI_COMM_WORLD); - static int korder = 1; - static double coeffs[10]; // Fitted polynomial coefficients + std::array coeffs; - SimplePolyFit(cvals.data(), yarr1.data(), N, korder, coeffs); - const int double_bits = std::numeric_limits::digits; + SimplePolyFit(cvals.data(), yarr1.data(), N, order, coeffs.data()); + std::pair kmin; + kmin = brent_find_minima(std::bind(eval_poly, _1, order, coeffs), 0.0, 4.0, double_bits); if(ct.verbose && pct.gridpe==0 && pct.spinpe==0 && kpt==0) - printf("ke params %14.8f %14.8f\n",coeffs[0], coeffs[1]); - double fd_xint = -coeffs[0]/coeffs[1]; // Want y-intercept - sp.fd_mins.push_back(fd_xint); + printf("ke params %14.8e %14.8e\n", kmin.first, kmin.second); + sp.fd_mins.push_back(kmin.first); + sp.fd_coeffs.push_back(coeffs); - // Quadratic fit for rho + // Quartic fit for rho MPI_Barrier(MPI_COMM_WORLD); - korder = 4; - SimplePolyFit(cvals.data(), yarr2.data(), N, korder, coeffs); + order = 4; + SimplePolyFit(cvals.data(), yarr2.data(), N, order, coeffs.data()); + sp.pd_coeffs.push_back(coeffs); - // Find minimum using brent algorithm from boost - struct func_rho - { - double operator()(double const& x) - { - double fv = 0.0; - for(int ik = korder;ik > 0;ik--) - { - fv = x*(fv + coeffs[ik]); - } - fv += coeffs[0]; - return fv; - } - }; - std::pair rhomin = brent_find_minima(func_rho(), 0.0, 4.0, double_bits); + std::pair rhomin; + rhomin = brent_find_minima(std::bind(eval_poly, _1, order, coeffs), 0.0, 4.0, double_bits); if(ct.verbose && pct.gridpe==0 && pct.spinpe==0 && kpt==0) printf("rho params %14.8e %14.8e\n",rhomin.first, rhomin.second); sp.pd_mins.push_back(rhomin.first); } } - // Loop over ions - double fweight=0.0, a=0.0; - double pweight=0.0, p=0.0; - for(auto& Atom : Atoms) + // Now we compute the M value that minimizes the total error in the KE. + // or if the user entered a non-zero value in the input file we use that + if(ct.afd_cfac > 0.0) { - for(size_t i=0;i < Atom.Type->fd_slopes.size();i++) - { - if(fabs(Atom.Type->fd_slopes[i]) > 1.0e-8) - { - a += Atom.Type->fd_slopes[i] * occ_weight[i] * - (Atom.Type->fd_xint[i] - Atom.Type->fd_yint[i]); - fweight += Atom.Type->fd_slopes[i] * occ_weight[i]; -// a += Atom.Type->fd_mins[i] * occ_weight[i]; -// fweight += occ_weight[i]; - } - p += Atom.Type->pd_mins[i] * occ_weight[i]; - pweight += occ_weight[i]; - } + FD.cfac[0] = ct.afd_cfac; + FD.cfac[1] = ct.afd_cfac; } - - if(ct.use_cmix && ct.prolong_order > 2 && std::abs(pweight) > 1.0e-8) + else { - if(is_core_correction == false && ct.norm_conserving_pp) - { - ct.cmix = p/pweight; - } - else - { - if(pct.gridpe==0 && pct.spinpe==0 && kpt==0) - printf("Notice: Adaptive interpolation is disabled for USPP and NLCC pseudopotentials.\n"); - } + std::pair mmin; + mmin = brent_find_minima(eval_ke_error, 0.0, 4.0, double_bits); + FD.cfac[0] = mmin.first; + FD.cfac[1] = mmin.first; } - // If extrememly well converged then nothing to do here - if(fweight == 0.0) - { - FD.cfac[0] = 0.0; - FD.cfac[1] = 0.0; - } - else + if(ct.verbose && pct.gridpe == 0 && pct.spinpe == 0 && kpt == 0) { - FD.cfac[0] = a / fweight; - FD.cfac[1] = a / fweight; + fprintf(ct.logfile,"NEWCFAC = %f %f\n",FD.cfac[0], FD.cfac[1]); } - if(ct.verbose && pct.gridpe == 0) fprintf(ct.logfile,"NEWCFAC = %f %f\n",FD.cfac[0], FD.cfac[1]); - if(FD.cfac[0] < 0.0) { rmg_error_handler (__FILE__, __LINE__, "CFAC < 0.0. This probably indicates an error in the cell setup:\n"); } + std::pair cmin; + cmin = brent_find_minima(eval_rho_error, 0.0, 4.0, double_bits); + + if(ct.use_cmix && ct.prolong_order) + { + if(is_core_correction == false && ct.norm_conserving_pp) + { + ct.cmix = cmin.first; + } + else + { + if(pct.gridpe==0 && pct.spinpe==0 && kpt==0) + printf("Notice: Adaptive interpolation is disabled for USPP and NLCC pseudopotentials.\n"); + } + } + delete [] pwork3; delete [] pwork2; delete [] pwork1; From 6ddbaee47a0a0b1ba15931377c0e562a34ed0523 Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Sun, 16 Jun 2024 18:28:49 -0400 Subject: [PATCH 27/33] Tweaked objective function interopolation. --- Misc/GetFdFactor.cpp | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/Misc/GetFdFactor.cpp b/Misc/GetFdFactor.cpp index 218fd6f31..2731b552b 100644 --- a/Misc/GetFdFactor.cpp +++ b/Misc/GetFdFactor.cpp @@ -99,7 +99,7 @@ double ComputeRhoGoodness(double *x1, double *x2, int pbasis) for(int idx=0;idx yarr1, yarr2; int N = 10; double dx = 4.0 / (double)N; + // In this loop we generate data for the polynomial fits to use for(int j=0;j < N;j++) { @@ -277,7 +278,7 @@ void GetFdFactor(int kpt) } if(ct.verbose && pct.gridpe==0 && pct.spinpe==0 && kpt==0)printf("rhogood &&\n"); - // Quadratic fit for KE + // Quadratic fit for KE. int order = 2; MPI_Barrier(MPI_COMM_WORLD); std::array coeffs; From 7ee0c902d618abcca2ef2bf9e8d4317cfb212a0e Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Mon, 17 Jun 2024 06:25:17 -0400 Subject: [PATCH 28/33] Fix compilation error on some systems. --- Misc/GetFdFactor.cpp | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/Misc/GetFdFactor.cpp b/Misc/GetFdFactor.cpp index 2731b552b..7d3ab4693 100644 --- a/Misc/GetFdFactor.cpp +++ b/Misc/GetFdFactor.cpp @@ -3,6 +3,7 @@ #include #include #include +#include #include "main.h" #include "Atomic.h" #include "Pw.h" @@ -26,7 +27,6 @@ */ using boost::math::tools::brent_find_minima; -using namespace std::placeholders; // Evaluates a polynomial of order up to 8 using coefficients in coeffs @@ -134,6 +134,8 @@ double ComputeRhoRate(double min, double minval, std::array &coeffs, // in the future. void GetFdFactor(int kpt) { + namespace ph = std::placeholders; + // For the boost brent algorithm const int double_bits = std::numeric_limits::digits; FiniteDiff FD(&Rmg_L); @@ -285,7 +287,7 @@ void GetFdFactor(int kpt) SimplePolyFit(cvals.data(), yarr1.data(), N, order, coeffs.data()); std::pair kmin; - kmin = brent_find_minima(std::bind(eval_poly, _1, order, coeffs), 0.0, 4.0, double_bits); + kmin = brent_find_minima(std::bind(eval_poly, ph::_1, order, coeffs), 0.0, 4.0, double_bits); if(ct.verbose && pct.gridpe==0 && pct.spinpe==0 && kpt==0) printf("ke params %14.8e %14.8e\n", kmin.first, kmin.second); sp.fd_mins.push_back(kmin.first); @@ -298,7 +300,7 @@ void GetFdFactor(int kpt) sp.pd_coeffs.push_back(coeffs); std::pair rhomin; - rhomin = brent_find_minima(std::bind(eval_poly, _1, order, coeffs), 0.0, 4.0, double_bits); + rhomin = brent_find_minima(std::bind(eval_poly, ph::_1, order, coeffs), 0.0, 4.0, double_bits); if(ct.verbose && pct.gridpe==0 && pct.spinpe==0 && kpt==0) printf("rho params %14.8e %14.8e\n",rhomin.first, rhomin.second); sp.pd_mins.push_back(rhomin.first); From e8a67787123b49587fd7f517781e4ee87b00a811 Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Mon, 17 Jun 2024 07:54:38 -0400 Subject: [PATCH 29/33] Some additional cleanup. --- Headers/species.h | 2 -- Misc/GetFdFactor.cpp | 31 +++++++------------------------ 2 files changed, 7 insertions(+), 26 deletions(-) diff --git a/Headers/species.h b/Headers/species.h index 417c001fc..1b07d2829 100644 --- a/Headers/species.h +++ b/Headers/species.h @@ -168,8 +168,6 @@ class SPECIES : Atomic std::vector occ_weight; std::vector fd_mins; std::vector pd_mins; - std::vector fd_rates; - std::vector pd_rates; std::vector > fd_coeffs; std::vector > pd_coeffs; diff --git a/Misc/GetFdFactor.cpp b/Misc/GetFdFactor.cpp index 7d3ab4693..69d1f54c6 100644 --- a/Misc/GetFdFactor.cpp +++ b/Misc/GetFdFactor.cpp @@ -42,6 +42,9 @@ double eval_poly(double x, int order, std::array &coeffs) } // Evaluates the total kinetic energy error for use in the brent find minima routine +// +// x is the mixing M from the NPJ paper. +// double eval_ke_error(double x) { double kerr = 0.0; @@ -57,6 +60,9 @@ double eval_ke_error(double x) // Evaluates the total rho error for use in the brent find minima routine +// +// x is the mixing parameter for the higher and lower order operators +// double eval_rho_error(double x) { double err = 0.0; @@ -75,6 +81,7 @@ void SetCfacs(double *cf, double val) for(int i=0;i < 13;i++) cf[i] = val; } +// Computes the kinetic energy of an orbital on the wavefunction grid double ComputeKineticEnergy(double *x, double *lapx, int pbasis) { double ke = 0.0; @@ -106,28 +113,6 @@ double ComputeRhoGoodness(double *x1, double *x2, int pbasis) return rg1; } -// Computes a measure of how strongly dependent the interpolated orbital -// is dependent on cmix. -// -// min = location of min for a specific orbital -// minval = the value at that minima -// coeffs = coefficients of the polynomial fit -// order = order of fitted polynomial -// -double ComputeRhoRate(double min, double minval, std::array &coeffs, int order) -{ - double fv1 = 0.0; - for(int ik = order;ik > 0;ik--) - { - fv1 = (min - 1.0)*(fv1 + coeffs[ik]); - } - fv1 += coeffs[0]; - - fv1 = eval_poly(min - 1.0, order, coeffs); - double t1 = fv1 - minval; - return t1*t1; -} - // Main routine which is only for gamma right now but may be extended // to compute a different value for different k-points at some time @@ -165,7 +150,6 @@ void GetFdFactor(int kpt) double *work = new double[pbasis]; double *pwork1 = new double[fpbasis]; double *pwork2 = new double[fpbasis]; - double *pwork3 = new double[fpbasis]; double vect[3], nlcrds[3], kvec[3]; /* Find nlcdrs, vector that gives shift of ion from center of its ionic box */ @@ -349,7 +333,6 @@ void GetFdFactor(int kpt) } } - delete [] pwork3; delete [] pwork2; delete [] pwork1; delete [] work; From 2267ef593d467661bbf87198c3b40bc7480d570c Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Mon, 17 Jun 2024 11:12:25 -0400 Subject: [PATCH 30/33] Additional cleanup. --- Misc/GetFdFactor.cpp | 2 -- 1 file changed, 2 deletions(-) diff --git a/Misc/GetFdFactor.cpp b/Misc/GetFdFactor.cpp index 69d1f54c6..41de7decd 100644 --- a/Misc/GetFdFactor.cpp +++ b/Misc/GetFdFactor.cpp @@ -144,7 +144,6 @@ void GetFdFactor(int kpt) std::complex *fftw_phase = new std::complex[pbasis]; double *orbital = new double[pbasis]; std::vector cvals; - std::vector occ_weight; std::complex *beptr = (std::complex *)fftw_malloc(sizeof(std::complex) * pbasis); std::complex *gbptr = (std::complex *)fftw_malloc(sizeof(std::complex) * pbasis); double *work = new double[pbasis]; @@ -179,7 +178,6 @@ void GetFdFactor(int kpt) { for(int m = 0; m < 2*sp.atomic_wave_l[ip]+1; m++) { - occ_weight.push_back(sp.atomic_wave_oc[ip] / (2*sp.atomic_wave_l[ip]+1)); sp.occ_weight.push_back(sp.atomic_wave_oc[ip] / (2*sp.atomic_wave_l[ip]+1)); } } From b40ab21bd8fd824dacaf19d869b01847de30ae2a Mon Sep 17 00:00:00 2001 From: WenchangLu Date: Mon, 17 Jun 2024 11:20:18 -0800 Subject: [PATCH 31/33] calculate kinetic part of stress in G space --- RMG/Common/Stress.cpp | 93 ++++++++++++++++++++++++++++++++++++++++--- RMG/Headers/Stress.h | 1 + 2 files changed, 88 insertions(+), 6 deletions(-) diff --git a/RMG/Common/Stress.cpp b/RMG/Common/Stress.cpp index 7dea06275..1322b5a4f 100644 --- a/RMG/Common/Stress.cpp +++ b/RMG/Common/Stress.cpp @@ -88,6 +88,8 @@ template Stress::Stress(Kpoint **Kpin, Lattice &L, BaseGrid &BG, RmgTimer *RT2; for(int i = 0; i < 9; i++) stress_tensor[i] = 0.0; RT2 = new RmgTimer("2-Stress: kinetic"); + Kinetic_term_FFT(Kpin, BG, L); +#if 0 if(ct.fast_density) { Kinetic_term_coarse(Kpin, BG, L); @@ -96,6 +98,7 @@ template Stress::Stress(Kpoint **Kpin, Lattice &L, BaseGrid &BG, { Kinetic_term_fine(Kpin, BG, L); } +#endif delete RT2; RT2 = new RmgTimer("2-Stress: Loc"); Local_term(atoms, species, rho_tot, pwaves); @@ -180,15 +183,94 @@ template Stress::Stress(Kpoint **Kpin, Lattice &L, BaseGrid &BG, delete [] rho_tot; } +template void Stress::Kinetic_term_FFT(Kpoint **Kpin, BaseGrid &BG, Lattice &L); +template void Stress>::Kinetic_term_FFT(Kpoint> **Kpin, BaseGrid &BG, Lattice &L); +template void Stress::Kinetic_term_FFT(Kpoint **Kpin, BaseGrid &BG, Lattice &L) +{ + + int P0_BASIS = Rmg_G->get_P0_BASIS(1); + int pbasis = P0_BASIS; + int pbasis_noncol = pbasis * ct.noncoll_factor; + double scale = sqrt(1.0 / (double)coarse_pwaves->global_basis); + + + std::complex *grad_psi = (std::complex *)RmgMallocHost(4*pbasis_noncol*sizeof(std::complex)); + std::complex *psi_x = grad_psi; + std::complex *psi_y = psi_x + pbasis_noncol; + std::complex *psi_z = psi_x + 2*pbasis_noncol; + std::complex *psi_fft = psi_x + 3*pbasis_noncol; + + double vel = L.get_omega() / ((double)(BG.get_NX_GRID(1) * BG.get_NY_GRID(1) * BG.get_NZ_GRID(1))); + std::complex alpha; + std::complex one(1.0); + std::complex I_t(0.0, 1.0); + std::complex stress_tensor_T[9]; + double stress_tensor_R[9]; + + + for(int i = 0; i < 9; i++) stress_tensor_T[i] = 0.0; + double tpiba = 2.0 * PI / Rmg_L.celldm[0]; + + for(int kpt = 0;kpt < ct.num_kpts_pe;kpt++) + { + Kpoint *kptr = Kpin[kpt]; + for(int st = 0; st < kptr->nstates; st++) + { + if (std::abs(kptr->Kstates[st].occupation[0]) < 1.0e-10) break; + + T *psi = kptr->Kstates[st].psi; + for(int i = 0; i < pbasis_noncol; i++) + { + psi_fft[i] = psi[i]; + } + coarse_pwaves->FftForward(psi_fft, psi_fft); + + if(ct.noncoll) + { + coarse_pwaves->FftForward(psi_fft+pbasis, psi_fft+pbasis); + } + + for(int i = 0;i < pbasis_noncol;i++) + { + if(coarse_pwaves->gmags[i] < coarse_pwaves->gcut) + { + double gx = kptr->kp.kvec[0] + tpiba * coarse_pwaves->g[i].a[0]; + double gy = kptr->kp.kvec[1] + tpiba * coarse_pwaves->g[i].a[1]; + double gz = kptr->kp.kvec[2] + tpiba * coarse_pwaves->g[i].a[2]; + psi_x[i] = I_t * psi_fft[i] * gx * scale; + psi_y[i] = I_t * psi_fft[i] * gy * scale; + psi_z[i] = I_t * psi_fft[i] * gz * scale; + } + else + { + psi_x[i] = 0.0; + psi_y[i] = 0.0; + psi_z[i] = 0.0; + } + + } + + + alpha = vel * kptr->Kstates[st].occupation[0] * kptr->kp.kweight; + RmgGemm("C", "N", 3, 3, pbasis_noncol, alpha, grad_psi, pbasis_noncol, + grad_psi, pbasis_noncol, one, stress_tensor_T, 3); + + } + } + + for(int i = 0; i < 9; i++) stress_tensor_R[i] = std::real(stress_tensor_T[i])/L.omega; + MPI_Allreduce(MPI_IN_PLACE, stress_tensor_R, 9, MPI_DOUBLE, MPI_SUM, pct.img_comm); + if(Rmg_Symm) Rmg_Symm->symmetrize_tensor(stress_tensor_R); + for(int i = 0; i < 9; i++) stress_tensor[i] += stress_tensor_R[i]; + + if(ct.verbose) print_stress("Kinetic term", stress_tensor_R); + RmgFreeHost(grad_psi); +} + template void Stress::Kinetic_term_coarse(Kpoint **Kpin, BaseGrid &BG, Lattice &L); template void Stress>::Kinetic_term_coarse(Kpoint> **Kpin, BaseGrid &BG, Lattice &L); template void Stress::Kinetic_term_coarse(Kpoint **Kpin, BaseGrid &BG, Lattice &L) { - int ratio = Rmg_G->default_FG_RATIO; - int half_dimx = Rmg_G->get_PX0_GRID(1); - int half_dimy = Rmg_G->get_PY0_GRID(1); - int half_dimz = Rmg_G->get_PZ0_GRID(1); - int P0_BASIS = Rmg_G->get_P0_BASIS(1); int pbasis = P0_BASIS; @@ -269,7 +351,6 @@ template void Stress::Kinetic_term_fine(Kpoint **Kpin, BaseGrid int half_dimz = Rmg_G->get_PZ0_GRID(1); - int P0_BASIS = Rmg_G->get_P0_BASIS(1); int FP0_BASIS = Rmg_G->get_P0_BASIS(ratio); static Prolong P(ratio, ct.prolong_order, ct.cmix, *Rmg_T, L, BG); int pbasis = FP0_BASIS; diff --git a/RMG/Headers/Stress.h b/RMG/Headers/Stress.h index 096289c28..696b28734 100644 --- a/RMG/Headers/Stress.h +++ b/RMG/Headers/Stress.h @@ -46,6 +46,7 @@ template class Stress void Ewald_term(std::vector &atoms, std::vector &species, Lattice &L, Pw &pwaves); void Kinetic_term_fine(Kpoint **Kpin, BaseGrid &BG, Lattice &L); void Kinetic_term_coarse(Kpoint **Kpin, BaseGrid &BG, Lattice &L); + void Kinetic_term_FFT(Kpoint **Kpin, BaseGrid &BG, Lattice &L); void Local_term(std::vector &atoms, std::vector &species, double *rho, Pw &pwaves); void Local_term1(double *rho, double *vnuc); void Hartree_term(double *rho, Pw &pwaves); From 97c024da295e995bb846f788ab8aac0f60d5f7ea Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Mon, 17 Jun 2024 16:28:43 -0400 Subject: [PATCH 32/33] Removed core correction restriction. --- Misc/GetFdFactor.cpp | 7 +------ 1 file changed, 1 insertion(+), 6 deletions(-) diff --git a/Misc/GetFdFactor.cpp b/Misc/GetFdFactor.cpp index 41de7decd..f1d937a61 100644 --- a/Misc/GetFdFactor.cpp +++ b/Misc/GetFdFactor.cpp @@ -125,10 +125,6 @@ void GetFdFactor(int kpt) const int double_bits = std::numeric_limits::digits; FiniteDiff FD(&Rmg_L); - // cmix optimization for rho is currently not enabled for pseudopotentials - // with core corrections so we check later and disable it in that case. - int is_core_correction = false; - std::complex I_t(0.0, 1.0); int nlxdim = get_NX_GRID(); @@ -163,7 +159,6 @@ void GetFdFactor(int kpt) // Loop over species for (auto& sp : Species) { - if(sp.nlccflag) is_core_correction = true; sp.pd_mins.clear(); sp.occ_weight.clear(); sp.fd_coeffs.clear(); @@ -320,7 +315,7 @@ void GetFdFactor(int kpt) if(ct.use_cmix && ct.prolong_order) { - if(is_core_correction == false && ct.norm_conserving_pp) + if(ct.norm_conserving_pp) { ct.cmix = cmin.first; } From e6aaed2d296c6e61b94e0b32058a6157a91e103d Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Thu, 20 Jun 2024 18:13:38 -0400 Subject: [PATCH 33/33] Update test results and version numbers for 6.1 release. --- CMakeCPackOptions.cmake.in | 2 +- CMakeLists.txt | 2 +- tests/RMG/AlN32/input | 2 +- tests/RMG/AlN32/input.ref.log | 451 +- tests/RMG/C60/input | 2 +- tests/RMG/C60/input.00.log | 944 ++ tests/RMG/CO_ccECP/input | 2 +- tests/RMG/CO_ccECP/input.00.log | 463 +- tests/RMG/Diamond16/input | 2 +- tests/RMG/Diamond16/input.ref.log | 401 +- tests/RMG/Diamond2/input | 2 +- tests/RMG/Diamond2/input.ref.log | 347 +- tests/RMG/Fe_2atom/input | 4 +- tests/RMG/Fe_2atom/input.ref.log | 9132 +++++------------ tests/RMG/Mg_2atom/input | 2 +- tests/RMG/Mg_2atom/input.ref.log | 447 +- tests/RMG/NiO8/input | 4 +- tests/RMG/NiO8/input.ref.log | 2095 ++-- tests/RMG/Ni_Semilocal/input | 2 +- tests/RMG/Ni_Semilocal/input.00.log | 427 +- tests/RMG/Re_2atom/input | 2 +- tests/RMG/Re_2atom/input.ref.log | 1959 ++-- tests/RMG/Si-8atoms_EXX_kpoints/input | 2 +- tests/RMG/Si-8atoms_EXX_kpoints/input.ref.log | 4031 ++++---- tests/RMG/atomO_polarized/input | 2 +- tests/RMG/atomO_polarized/input.ref.log | 405 +- tests/RMG/graphene/input | 4 +- tests/RMG/graphene/input.ref.log | 301 +- tests/RMG/graphite_stress/input.ref.log | 3170 +++--- 29 files changed, 11034 insertions(+), 13575 deletions(-) create mode 100644 tests/RMG/C60/input.00.log diff --git a/CMakeCPackOptions.cmake.in b/CMakeCPackOptions.cmake.in index c19fec0a8..28200da80 100644 --- a/CMakeCPackOptions.cmake.in +++ b/CMakeCPackOptions.cmake.in @@ -2,7 +2,7 @@ set(CPACK_GENERATOR "DEB") set(CPACK_PACKAGE_VERSION_MAJOR "6") -set(CPACK_PACKAGE_VERSION_MINOR "0") +set(CPACK_PACKAGE_VERSION_MINOR "1") set(CPACK_PACKAGE_VERSION_PATCH "0") set(COMPLETE_VERSION ${CPACK_PACKAGE_VERSION_MAJOR}.${CPACK_PACKAGE_VERSION_MINOR}.${CPACK_PACKAGE_VERSION_PATCH}) set(CPACK_PACKAGE_NAME "rmg") diff --git a/CMakeLists.txt b/CMakeLists.txt index e4a8faf11..75a943746 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -28,7 +28,7 @@ cmake_minimum_required (VERSION 3.17) set(RMG_VERSION_MAJOR "6") -set(RMG_VERSION_MINOR "0") +set(RMG_VERSION_MINOR "1") set(RMG_VERSION_PATCH "0") set(COMPLETE_VERSION ${RMG_VERSION_MAJOR}.${RMG_VERSION_MINOR}.${RMG_VERSION_PATCH}) diff --git a/tests/RMG/AlN32/input b/tests/RMG/AlN32/input index e076be891..b49e000b2 100644 --- a/tests/RMG/AlN32/input +++ b/tests/RMG/AlN32/input @@ -1,6 +1,6 @@ # Description of run. # Energy test -test_energy="-215.98790981" +test_energy="-215.98783697" test_steps = "14" test_steps_tolerance = "1" diff --git a/tests/RMG/AlN32/input.ref.log b/tests/RMG/AlN32/input.ref.log index 8316c1f7d..28426fc49 100644 --- a/tests/RMG/AlN32/input.ref.log +++ b/tests/RMG/AlN32/input.ref.log @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: 5.5.0-develop-221f9f12 -Build Date: May 6 2024 12:58:47 -Start time: Mon May 6 15:41:33 2024 +Code Revision: 6.1.0-develop-97c024da +Build Date: Jun 20 2024 17:43:18 +Start time: Thu Jun 20 17:49:41 2024 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -84,11 +84,14 @@ SCF Cycle Settings Hartree Solver: PFFT Interpolation type: FFT +Adaptive Interpolation + Off + Finite Difference parameters Kohn Sham FD Order: 8 Force Gradient Order: 8 Adaptive Finite Differencing: On - Adaptive CFAC: 0.169897317 + Adaptive CFAC: 0.185851140 Subspace Diagonalization Options Frequency: every 1 SCF step(s) @@ -219,48 +222,48 @@ Diagonalization using scalapack for step=0 count=0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 -1 0] -10.5711 [2.000] -10.0211 [2.000] -10.0211 [2.000] -9.3703 [2.000] -9.3702 [2.000] +[kpt 0 -1 0] -10.5711 [2.000] -10.0211 [2.000] -10.0211 [2.000] -9.3702 [2.000] -9.3702 [2.000] [kpt 0 -1 1] -9.3702 [2.000] -9.3385 [2.000] -9.1633 [2.000] -9.1633 [2.000] -9.1633 [2.000] [kpt 0 -1 2] -9.1633 [2.000] -9.1633 [2.000] -9.1633 [2.000] -8.9566 [2.000] -8.9566 [2.000] -[kpt 0 -1 3] -8.9566 [2.000] -0.7826 [2.000] -0.4410 [2.000] -0.4410 [2.000] -0.4410 [2.000] -[kpt 0 -1 4] -0.4410 [2.000] -0.4409 [2.000] -0.4409 [2.000] -0.3501 [2.000] -0.3501 [2.000] -[kpt 0 -1 5] -0.3501 [2.000] 0.4511 [2.000] 0.4511 [2.000] 0.4511 [2.000] 1.0623 [2.000] -[kpt 0 -1 6] 1.0623 [2.000] 1.0674 [2.000] 1.0674 [2.000] 1.0674 [2.000] 1.9582 [2.000] +[kpt 0 -1 3] -8.9566 [2.000] -0.7826 [2.000] -0.4410 [2.000] -0.4410 [2.000] -0.4409 [2.000] +[kpt 0 -1 4] -0.4409 [2.000] -0.4409 [2.000] -0.4409 [2.000] -0.3501 [2.000] -0.3501 [2.000] +[kpt 0 -1 5] -0.3501 [2.000] 0.4511 [2.000] 0.4511 [2.000] 0.4512 [2.000] 1.0623 [2.000] +[kpt 0 -1 6] 1.0623 [2.000] 1.0674 [2.000] 1.0674 [2.000] 1.0674 [2.000] 1.9583 [2.000] [kpt 0 -1 7] 1.9583 [2.000] 1.9583 [2.000] 2.2473 [2.000] 2.2473 [2.000] 2.2473 [2.000] -[kpt 0 -1 8] 2.3958 [2.000] 2.3958 [2.000] 2.3958 [2.000] 2.3958 [2.000] 2.3958 [2.000] -[kpt 0 -1 9] 2.3959 [2.000] 2.3982 [2.000] 2.3982 [2.000] 2.3982 [2.000] 2.3982 [2.000] -[kpt 0 -1 10] 2.3982 [2.000] 2.3982 [2.000] 2.8777 [2.000] 2.8778 [2.000] 2.9257 [2.000] -[kpt 0 -1 11] 2.9258 [2.000] 2.9258 [2.000] 3.1408 [2.000] 3.1408 [2.000] 3.1408 [2.000] -[kpt 0 -1 12] 3.1409 [2.000] 3.3716 [2.000] 3.4100 [2.000] 3.4100 [2.000] 8.4478 [0.000] +[kpt 0 -1 8] 2.3958 [2.000] 2.3958 [2.000] 2.3959 [2.000] 2.3959 [2.000] 2.3959 [2.000] +[kpt 0 -1 9] 2.3959 [2.000] 2.3982 [2.000] 2.3982 [2.000] 2.3983 [2.000] 2.3983 [2.000] +[kpt 0 -1 10] 2.3983 [2.000] 2.3983 [2.000] 2.8778 [2.000] 2.8778 [2.000] 2.9257 [2.000] +[kpt 0 -1 11] 2.9258 [2.000] 2.9258 [2.000] 3.1408 [2.000] 3.1408 [2.000] 3.1409 [2.000] +[kpt 0 -1 12] 3.1409 [2.000] 3.3716 [2.000] 3.4100 [2.000] 3.4101 [2.000] 8.4478 [0.000] [kpt 0 -1 13] 10.6041 [0.000] 10.6041 [0.000] 12.1739 [0.000] 12.1739 [0.000] 12.1741 [0.000] [kpt 0 -1 14] 12.1741 [0.000] 12.1742 [0.000] 12.1742 [0.000] 12.2505 [0.000] 12.5291 [0.000] -[kpt 0 -1 15] 12.5291 [0.000] 12.5292 [0.000] 13.4768 [0.000] 13.4768 [0.000] 13.4768 [0.000] -[kpt 0 -1 16] 14.2033 [0.000] 14.2034 [0.000] 14.2034 [0.000] 15.0163 [0.000] 15.6355 [0.000] -[kpt 0 -1 17] 15.6355 [0.000] 15.6355 [0.000] 15.6355 [0.000] 15.6356 [0.000] 15.6357 [0.000] -[kpt 0 -1 18] 15.7407 [0.000] 15.7407 [0.000] 15.7408 [0.000] 17.1692 [0.000] 17.1692 [0.000] +[kpt 0 -1 15] 12.5291 [0.000] 12.5292 [0.000] 13.4768 [0.000] 13.4768 [0.000] 13.4769 [0.000] +[kpt 0 -1 16] 14.2034 [0.000] 14.2034 [0.000] 14.2034 [0.000] 15.0164 [0.000] 15.6355 [0.000] +[kpt 0 -1 17] 15.6355 [0.000] 15.6356 [0.000] 15.6356 [0.000] 15.6357 [0.000] 15.6357 [0.000] +[kpt 0 -1 18] 15.7408 [0.000] 15.7408 [0.000] 15.7408 [0.000] 17.1693 [0.000] 17.1693 [0.000] [kpt 0 -1 19] 17.1892 [0.000] 17.1892 [0.000] 17.1892 [0.000] 17.9397 [0.000] 17.9399 [0.000] -[kpt 0 -1 20] 18.3567 [0.000] 18.3568 [0.000] 18.3569 [0.000] 18.3569 [0.000] 18.3569 [0.000] +[kpt 0 -1 20] 18.3568 [0.000] 18.3568 [0.000] 18.3569 [0.000] 18.3569 [0.000] 18.3569 [0.000] [kpt 0 -1 21] 18.3569 [0.000] 18.6813 [0.000] 18.6835 [0.000] 18.6835 [0.000] 18.6838 [0.000] [kpt 0 -1 22] 18.6838 [0.000] 19.0564 [0.000] 19.0565 [0.000] 19.0565 [0.000] 19.5663 [0.000] -[kpt 0 -1 23] 19.5663 [0.000] 19.5663 [0.000] 19.5664 [0.000] 19.5665 [0.000] 19.5665 [0.000] +[kpt 0 -1 23] 19.5663 [0.000] 19.5664 [0.000] 19.5664 [0.000] 19.5665 [0.000] 19.5666 [0.000] [kpt 0 -1 24] 19.7540 [0.000] 19.7541 [0.000] 20.0859 [0.000] 20.0860 [0.000] 20.0860 [0.000] [kpt 0 -1 25] 20.4486 [0.000] 20.4486 [0.000] 20.4486 [0.000] Davidson converged in 4 steps -FERMI ENERGY = 3.13346993 eV -@@ EIGENVALUE SUM = -5.827186 Ha +FERMI ENERGY = 3.13351161 eV +@@ EIGENVALUE SUM = -5.827087 Ha @@ ION_ION = -168.110824 Ha @@ ELECTROSTATIC = -36.817434 Ha @@ VXC = -69.323061 Ha @@ EXC = -76.012387 Ha -@@ TOTAL ENERGY = -217.444770 Ha +@@ TOTAL ENERGY = -217.444671 Ha @@ estimated error = **************** Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 3.8 Mb -WriteData: writing took 0.0 seconds, writing speed 95.585 Mbps +WriteData: writing took 0.0 seconds, writing speed 95.708 Mbps WriteRestart: writing took 0.0 seconds @@ -273,212 +276,212 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 [kpt 0 0 4] -0.6668 [2.000] -0.6668 [2.000] -0.6668 [2.000] -0.5641 [2.000] -0.5641 [2.000] [kpt 0 0 5] -0.5641 [2.000] 0.2656 [2.000] 0.2656 [2.000] 0.2656 [2.000] 0.8228 [2.000] [kpt 0 0 6] 0.8228 [2.000] 0.9470 [2.000] 0.9470 [2.000] 0.9470 [2.000] 1.8810 [2.000] -[kpt 0 0 7] 1.8811 [2.000] 1.8811 [2.000] 2.1144 [2.000] 2.1144 [2.000] 2.1145 [2.000] +[kpt 0 0 7] 1.8811 [2.000] 1.8811 [2.000] 2.1145 [2.000] 2.1145 [2.000] 2.1145 [2.000] [kpt 0 0 8] 2.2397 [2.000] 2.2397 [2.000] 2.2397 [2.000] 2.2397 [2.000] 2.2397 [2.000] -[kpt 0 0 9] 2.2397 [2.000] 2.2885 [2.000] 2.2885 [2.000] 2.2886 [2.000] 2.2886 [2.000] -[kpt 0 0 10] 2.2886 [2.000] 2.2886 [2.000] 2.7111 [2.000] 2.7112 [2.000] 2.7529 [2.000] -[kpt 0 0 11] 2.7530 [2.000] 2.7530 [2.000] 2.9183 [2.000] 2.9183 [2.000] 2.9183 [2.000] -[kpt 0 0 12] 2.9183 [2.000] 3.1126 [2.000] 3.1334 [2.000] 3.1335 [2.000] 8.1527 [0.000] -[kpt 0 0 13] 10.2289 [0.000] 10.2290 [0.000] 10.5784 [0.000] 10.5784 [0.000] 10.5785 [0.000] +[kpt 0 0 9] 2.2397 [2.000] 2.2886 [2.000] 2.2886 [2.000] 2.2886 [2.000] 2.2886 [2.000] +[kpt 0 0 10] 2.2886 [2.000] 2.2886 [2.000] 2.7112 [2.000] 2.7112 [2.000] 2.7529 [2.000] +[kpt 0 0 11] 2.7530 [2.000] 2.7530 [2.000] 2.9183 [2.000] 2.9183 [2.000] 2.9184 [2.000] +[kpt 0 0 12] 2.9184 [2.000] 3.1126 [2.000] 3.1334 [2.000] 3.1335 [2.000] 8.1527 [0.000] +[kpt 0 0 13] 10.2289 [0.000] 10.2290 [0.000] 10.5784 [0.000] 10.5785 [0.000] 10.5785 [0.000] [kpt 0 0 14] 10.5787 [0.000] 10.5807 [0.000] 10.5809 [0.000] 11.3835 [0.000] 11.4055 [0.000] -[kpt 0 0 15] 11.4058 [0.000] 11.4061 [0.000] 11.5559 [0.000] 11.5809 [0.000] 11.5811 [0.000] +[kpt 0 0 15] 11.4058 [0.000] 11.4062 [0.000] 11.5560 [0.000] 11.5810 [0.000] 11.5812 [0.000] -Total charge in supercell = 128.00002761 - quench: [md: 0/100 scf: 0/20 step time: 1.98 scf time: 2.24 secs RMS[dV]: ******** ] +Total charge in supercell = 127.99993050 + quench: [md: 0/100 scf: 0/20 step time: 1.87 scf time: 2.13 secs RMS[dV]: ******** ] -average potential = 6.69e-16 +average potential = -3.78e-16 Davidson converged in 4 steps -FERMI ENERGY = 6.97331157 eV -@@ EIGENVALUE SUM = 8.592326 Ha +FERMI ENERGY = 6.97328187 eV +@@ EIGENVALUE SUM = 8.592177 Ha @@ ION_ION = -168.110824 Ha -@@ ELECTROSTATIC = -50.969588 Ha -@@ VXC = -73.520745 Ha -@@ EXC = -79.192476 Ha -@@ TOTAL ENERGY = -216.159818 Ha +@@ ELECTROSTATIC = -50.969328 Ha +@@ VXC = -73.520663 Ha +@@ EXC = -79.192409 Ha +@@ TOTAL ENERGY = -216.159721 Ha @@ estimated error = 5.06e+00 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 1/20 step time: 1.72 scf time: 3.96 secs RMS[dV]: 1.06e-01 ] + quench: [md: 0/100 scf: 1/20 step time: 1.59 scf time: 3.72 secs RMS[dV]: 1.06e-01 ] -average potential = 9.87e-17 +average potential = 3.43e-16 Davidson converged in 3 steps -FERMI ENERGY = 6.09667289 eV -@@ EIGENVALUE SUM = 5.512432 Ha +FERMI ENERGY = 6.09668240 eV +@@ EIGENVALUE SUM = 5.512417 Ha @@ ION_ION = -168.110824 Ha -@@ ELECTROSTATIC = -47.517147 Ha -@@ VXC = -72.442988 Ha -@@ EXC = -78.313247 Ha -@@ TOTAL ENERGY = -215.985797 Ha +@@ ELECTROSTATIC = -47.517052 Ha +@@ VXC = -72.442951 Ha +@@ EXC = -78.313212 Ha +@@ TOTAL ENERGY = -215.985720 Ha @@ estimated error = 6.84e-01 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 2/20 step time: 1.23 scf time: 5.19 secs RMS[dV]: 3.40e-02 ] + quench: [md: 0/100 scf: 2/20 step time: 1.28 scf time: 5.00 secs RMS[dV]: 3.40e-02 ] -average potential = 2.15e-16 +average potential = -4.81e-16 Davidson converged in 1 steps -FERMI ENERGY = 6.18831686 eV -@@ EIGENVALUE SUM = 6.000808 Ha +FERMI ENERGY = 6.18826217 eV +@@ EIGENVALUE SUM = 6.000542 Ha @@ ION_ION = -168.110824 Ha -@@ ELECTROSTATIC = -48.104342 Ha -@@ VXC = -72.628679 Ha -@@ EXC = -78.401981 Ha -@@ TOTAL ENERGY = -215.987660 Ha +@@ ELECTROSTATIC = -48.103977 Ha +@@ VXC = -72.628573 Ha +@@ EXC = -78.401900 Ha +@@ TOTAL ENERGY = -215.987586 Ha @@ estimated error = 4.16e-02 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 3/20 step time: 0.72 scf time: 5.91 secs RMS[dV]: 1.46e-02 ] + quench: [md: 0/100 scf: 3/20 step time: 0.78 scf time: 5.78 secs RMS[dV]: 1.46e-02 ] -average potential = 2.49e-16 +average potential = -1.67e-16 Davidson converged in 4 steps -FERMI ENERGY = 6.19575284 eV -@@ EIGENVALUE SUM = 6.022772 Ha +FERMI ENERGY = 6.19571784 eV +@@ EIGENVALUE SUM = 6.022583 Ha @@ ION_ION = -168.110824 Ha -@@ ELECTROSTATIC = -48.124154 Ha -@@ VXC = -72.633667 Ha -@@ EXC = -78.409400 Ha -@@ TOTAL ENERGY = -215.987939 Ha +@@ ELECTROSTATIC = -48.123872 Ha +@@ VXC = -72.633584 Ha +@@ EXC = -78.409337 Ha +@@ TOTAL ENERGY = -215.987866 Ha @@ estimated error = 4.50e-04 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 4/20 step time: 1.47 scf time: 7.39 secs RMS[dV]: 7.20e-04 ] + quench: [md: 0/100 scf: 4/20 step time: 1.40 scf time: 7.18 secs RMS[dV]: 7.20e-04 ] -average potential = -6.01e-17 +average potential = -8.58e-17 Davidson converged in 2 steps -FERMI ENERGY = 6.21491347 eV -@@ EIGENVALUE SUM = 6.099455 Ha +FERMI ENERGY = 6.21500040 eV +@@ EIGENVALUE SUM = 6.099730 Ha @@ ION_ION = -168.110824 Ha -@@ ELECTROSTATIC = -48.206235 Ha -@@ VXC = -72.658473 Ha -@@ EXC = -78.428780 Ha -@@ TOTAL ENERGY = -215.987912 Ha -@@ estimated error = 2.24e-04 Ha +@@ ELECTROSTATIC = -48.206457 Ha +@@ VXC = -72.658541 Ha +@@ EXC = -78.428829 Ha +@@ TOTAL ENERGY = -215.987839 Ha +@@ estimated error = 2.25e-04 Ha Charge density mixing: Broyden KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 5 0] -8.3422 [2.000] -7.5701 [2.000] -7.5700 [2.000] -6.5698 [2.000] -6.5697 [2.000] -[kpt 0 5 1] -6.5697 [2.000] -6.4996 [2.000] -6.2550 [2.000] -6.2550 [2.000] -6.2550 [2.000] -[kpt 0 5 2] -6.2549 [2.000] -6.2549 [2.000] -6.2549 [2.000] -5.9716 [2.000] -5.9716 [2.000] -[kpt 0 5 3] -5.9716 [2.000] 0.5156 [2.000] 0.9865 [2.000] 0.9865 [2.000] 0.9865 [2.000] -[kpt 0 5 4] 0.9865 [2.000] 0.9868 [2.000] 0.9868 [2.000] 1.1124 [2.000] 1.1124 [2.000] -[kpt 0 5 5] 1.1127 [2.000] 2.2486 [2.000] 2.2486 [2.000] 2.2490 [2.000] 2.9376 [2.000] -[kpt 0 5 6] 2.9377 [2.000] 3.0515 [2.000] 3.0515 [2.000] 3.0515 [2.000] 4.4088 [2.000] -[kpt 0 5 7] 4.4090 [2.000] 4.4090 [2.000] 4.5411 [2.000] 4.5411 [2.000] 4.5411 [2.000] -[kpt 0 5 8] 4.8981 [2.000] 4.8981 [2.000] 4.8982 [2.000] 4.8982 [2.000] 4.8982 [2.000] -[kpt 0 5 9] 4.8982 [2.000] 4.9789 [2.000] 4.9790 [2.000] 4.9791 [2.000] 4.9791 [2.000] -[kpt 0 5 10] 4.9792 [2.000] 4.9792 [2.000] 5.6073 [2.000] 5.6077 [2.000] 5.6809 [2.000] -[kpt 0 5 11] 5.6811 [2.000] 5.6812 [2.000] 5.9026 [2.000] 5.9027 [2.000] 5.9030 [2.000] -[kpt 0 5 12] 5.9031 [2.000] 6.1611 [2.000] 6.2145 [2.000] 6.2149 [2.000] 9.5187 [0.000] +[kpt 0 5 0] -8.3422 [2.000] -7.5701 [2.000] -7.5700 [2.000] -6.5697 [2.000] -6.5697 [2.000] +[kpt 0 5 1] -6.5697 [2.000] -6.4996 [2.000] -6.2549 [2.000] -6.2549 [2.000] -6.2549 [2.000] +[kpt 0 5 2] -6.2549 [2.000] -6.2549 [2.000] -6.2549 [2.000] -5.9715 [2.000] -5.9715 [2.000] +[kpt 0 5 3] -5.9715 [2.000] 0.5157 [2.000] 0.9865 [2.000] 0.9865 [2.000] 0.9866 [2.000] +[kpt 0 5 4] 0.9866 [2.000] 0.9868 [2.000] 0.9868 [2.000] 1.1125 [2.000] 1.1125 [2.000] +[kpt 0 5 5] 1.1128 [2.000] 2.2487 [2.000] 2.2487 [2.000] 2.2490 [2.000] 2.9377 [2.000] +[kpt 0 5 6] 2.9377 [2.000] 3.0515 [2.000] 3.0516 [2.000] 3.0516 [2.000] 4.4089 [2.000] +[kpt 0 5 7] 4.4091 [2.000] 4.4091 [2.000] 4.5411 [2.000] 4.5411 [2.000] 4.5412 [2.000] +[kpt 0 5 8] 4.8982 [2.000] 4.8982 [2.000] 4.8982 [2.000] 4.8982 [2.000] 4.8982 [2.000] +[kpt 0 5 9] 4.8983 [2.000] 4.9790 [2.000] 4.9790 [2.000] 4.9792 [2.000] 4.9792 [2.000] +[kpt 0 5 10] 4.9793 [2.000] 4.9793 [2.000] 5.6074 [2.000] 5.6078 [2.000] 5.6810 [2.000] +[kpt 0 5 11] 5.6812 [2.000] 5.6812 [2.000] 5.9027 [2.000] 5.9027 [2.000] 5.9031 [2.000] +[kpt 0 5 12] 5.9031 [2.000] 6.1612 [2.000] 6.2146 [2.000] 6.2150 [2.000] 9.5188 [0.000] [kpt 0 5 13] 11.0173 [0.000] 11.0174 [0.000] 11.0176 [0.000] 11.0176 [0.000] 11.0176 [0.000] -[kpt 0 5 14] 11.0176 [0.000] 11.5816 [0.000] 11.5816 [0.000] 11.5816 [0.000] 11.6726 [0.000] -[kpt 0 5 15] 11.6737 [0.000] 11.6738 [0.000] 11.8439 [0.000] 11.8439 [0.000] 12.0924 [0.000] +[kpt 0 5 14] 11.0176 [0.000] 11.5816 [0.000] 11.5816 [0.000] 11.5817 [0.000] 11.6726 [0.000] +[kpt 0 5 15] 11.6737 [0.000] 11.6738 [0.000] 11.8440 [0.000] 11.8440 [0.000] 12.0925 [0.000] -Total charge in supercell = 128.00002038 - quench: [md: 0/100 scf: 5/20 step time: 1.11 scf time: 8.50 secs RMS[dV]: 8.07e-04 ] +Total charge in supercell = 127.99994840 + quench: [md: 0/100 scf: 5/20 step time: 1.01 scf time: 8.19 secs RMS[dV]: 8.09e-04 ] -average potential = 5.15e-17 +average potential = 7.21e-16 Davidson converged in 3 steps -FERMI ENERGY = 6.21643623 eV -@@ EIGENVALUE SUM = 6.103846 Ha +FERMI ENERGY = 6.21635621 eV +@@ EIGENVALUE SUM = 6.103489 Ha @@ ION_ION = -168.110824 Ha -@@ ELECTROSTATIC = -48.209458 Ha -@@ VXC = -72.659237 Ha -@@ EXC = -78.430721 Ha -@@ TOTAL ENERGY = -215.987920 Ha -@@ estimated error = 2.34e-05 Ha +@@ ELECTROSTATIC = -48.209000 Ha +@@ VXC = -72.659098 Ha +@@ EXC = -78.430610 Ha +@@ TOTAL ENERGY = -215.987847 Ha +@@ estimated error = 2.38e-05 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 6/20 step time: 1.05 scf time: 9.55 secs RMS[dV]: 3.51e-04 ] + quench: [md: 0/100 scf: 6/20 step time: 1.14 scf time: 9.33 secs RMS[dV]: 3.54e-04 ] -average potential = 2.79e-16 +average potential = 6.87e-17 Davidson converged in 2 steps -FERMI ENERGY = 6.21025364 eV -@@ EIGENVALUE SUM = 6.082172 Ha +FERMI ENERGY = 6.21049512 eV +@@ EIGENVALUE SUM = 6.082983 Ha @@ ION_ION = -168.110824 Ha -@@ ELECTROSTATIC = -48.186144 Ha -@@ VXC = -72.652536 Ha -@@ EXC = -78.425649 Ha -@@ TOTAL ENERGY = -215.987910 Ha -@@ estimated error = 3.37e-05 Ha +@@ ELECTROSTATIC = -48.186939 Ha +@@ VXC = -72.652772 Ha +@@ EXC = -78.425829 Ha +@@ TOTAL ENERGY = -215.987837 Ha +@@ estimated error = 3.24e-05 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 7/20 step time: 0.98 scf time: 10.54 secs RMS[dV]: 2.97e-04 ] + quench: [md: 0/100 scf: 7/20 step time: 1.03 scf time: 10.36 secs RMS[dV]: 2.94e-04 ] -average potential = 1.33e-16 +average potential = 6.44e-17 Davidson converged in 3 steps -FERMI ENERGY = 6.20968080 eV -@@ EIGENVALUE SUM = 6.080287 Ha +FERMI ENERGY = 6.20968334 eV +@@ EIGENVALUE SUM = 6.080294 Ha @@ ION_ION = -168.110824 Ha -@@ ELECTROSTATIC = -48.184105 Ha -@@ VXC = -72.652018 Ha -@@ EXC = -78.425286 Ha -@@ TOTAL ENERGY = -215.987910 Ha -@@ estimated error = 1.13e-06 Ha +@@ ELECTROSTATIC = -48.184023 Ha +@@ VXC = -72.652023 Ha +@@ EXC = -78.425308 Ha +@@ TOTAL ENERGY = -215.987837 Ha +@@ estimated error = 1.64e-06 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 8/20 step time: 1.08 scf time: 11.62 secs RMS[dV]: 6.27e-05 ] + quench: [md: 0/100 scf: 8/20 step time: 1.14 scf time: 11.49 secs RMS[dV]: 7.33e-05 ] -average potential = 4.51e-16 +average potential = -1.46e-16 Davidson converged in 3 steps -FERMI ENERGY = 6.20933026 eV -@@ EIGENVALUE SUM = 6.079169 Ha +FERMI ENERGY = 6.20925060 eV +@@ EIGENVALUE SUM = 6.078847 Ha @@ ION_ION = -168.110824 Ha -@@ ELECTROSTATIC = -48.182923 Ha -@@ VXC = -72.651714 Ha -@@ EXC = -78.425046 Ha -@@ TOTAL ENERGY = -215.987910 Ha -@@ estimated error = 1.50e-07 Ha +@@ ELECTROSTATIC = -48.182500 Ha +@@ VXC = -72.651599 Ha +@@ EXC = -78.424959 Ha +@@ TOTAL ENERGY = -215.987837 Ha +@@ estimated error = 1.63e-07 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 9/20 step time: 1.18 scf time: 12.79 secs RMS[dV]: 2.05e-05 ] + quench: [md: 0/100 scf: 9/20 step time: 1.30 scf time: 12.79 secs RMS[dV]: 1.70e-05 ] -average potential = 4.72e-17 +average potential = -2.40e-16 Davidson converged in 2 steps -FERMI ENERGY = 6.20948265 eV -@@ EIGENVALUE SUM = 6.079726 Ha +FERMI ENERGY = 6.20945674 eV +@@ EIGENVALUE SUM = 6.079584 Ha @@ ION_ION = -168.110824 Ha -@@ ELECTROSTATIC = -48.183522 Ha -@@ VXC = -72.651892 Ha -@@ EXC = -78.425182 Ha -@@ TOTAL ENERGY = -215.987910 Ha -@@ estimated error = 1.43e-08 Ha +@@ ELECTROSTATIC = -48.183294 Ha +@@ VXC = -72.651825 Ha +@@ EXC = -78.425128 Ha +@@ TOTAL ENERGY = -215.987837 Ha +@@ estimated error = 3.30e-08 Ha Charge density mixing: Broyden KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 10 0] -8.3464 [2.000] -7.5746 [2.000] -7.5746 [2.000] -6.5748 [2.000] -6.5748 [2.000] -[kpt 0 10 1] -6.5748 [2.000] -6.5048 [2.000] -6.2601 [2.000] -6.2601 [2.000] -6.2601 [2.000] -[kpt 0 10 2] -6.2601 [2.000] -6.2601 [2.000] -6.2601 [2.000] -5.9769 [2.000] -5.9769 [2.000] -[kpt 0 10 3] -5.9769 [2.000] 0.5136 [2.000] 0.9839 [2.000] 0.9839 [2.000] 0.9839 [2.000] -[kpt 0 10 4] 0.9839 [2.000] 0.9839 [2.000] 0.9839 [2.000] 1.1099 [2.000] 1.1099 [2.000] -[kpt 0 10 5] 1.1099 [2.000] 2.2453 [2.000] 2.2453 [2.000] 2.2453 [2.000] 2.9347 [2.000] -[kpt 0 10 6] 2.9347 [2.000] 3.0483 [2.000] 3.0483 [2.000] 3.0483 [2.000] 4.4046 [2.000] -[kpt 0 10 7] 4.4046 [2.000] 4.4046 [2.000] 4.5378 [2.000] 4.5378 [2.000] 4.5378 [2.000] -[kpt 0 10 8] 4.8941 [2.000] 4.8941 [2.000] 4.8941 [2.000] 4.8941 [2.000] 4.8941 [2.000] -[kpt 0 10 9] 4.8941 [2.000] 4.9745 [2.000] 4.9745 [2.000] 4.9745 [2.000] 4.9745 [2.000] -[kpt 0 10 10] 4.9745 [2.000] 4.9745 [2.000] 5.6026 [2.000] 5.6026 [2.000] 5.6760 [2.000] -[kpt 0 10 11] 5.6760 [2.000] 5.6760 [2.000] 5.8977 [2.000] 5.8978 [2.000] 5.8978 [2.000] -[kpt 0 10 12] 5.8978 [2.000] 6.1566 [2.000] 6.2095 [2.000] 6.2095 [2.000] 9.5183 [0.000] +[kpt 0 10 0] -8.3465 [2.000] -7.5746 [2.000] -7.5746 [2.000] -6.5748 [2.000] -6.5748 [2.000] +[kpt 0 10 1] -6.5748 [2.000] -6.5048 [2.000] -6.2602 [2.000] -6.2602 [2.000] -6.2602 [2.000] +[kpt 0 10 2] -6.2602 [2.000] -6.2602 [2.000] -6.2602 [2.000] -5.9769 [2.000] -5.9769 [2.000] +[kpt 0 10 3] -5.9769 [2.000] 0.5135 [2.000] 0.9839 [2.000] 0.9839 [2.000] 0.9839 [2.000] +[kpt 0 10 4] 0.9839 [2.000] 0.9839 [2.000] 0.9839 [2.000] 1.1098 [2.000] 1.1098 [2.000] +[kpt 0 10 5] 1.1098 [2.000] 2.2453 [2.000] 2.2453 [2.000] 2.2453 [2.000] 2.9347 [2.000] +[kpt 0 10 6] 2.9347 [2.000] 3.0483 [2.000] 3.0483 [2.000] 3.0483 [2.000] 4.4045 [2.000] +[kpt 0 10 7] 4.4045 [2.000] 4.4045 [2.000] 4.5377 [2.000] 4.5377 [2.000] 4.5377 [2.000] +[kpt 0 10 8] 4.8940 [2.000] 4.8940 [2.000] 4.8940 [2.000] 4.8941 [2.000] 4.8941 [2.000] +[kpt 0 10 9] 4.8941 [2.000] 4.9744 [2.000] 4.9744 [2.000] 4.9744 [2.000] 4.9744 [2.000] +[kpt 0 10 10] 4.9744 [2.000] 4.9745 [2.000] 5.6025 [2.000] 5.6026 [2.000] 5.6760 [2.000] +[kpt 0 10 11] 5.6760 [2.000] 5.6760 [2.000] 5.8977 [2.000] 5.8977 [2.000] 5.8977 [2.000] +[kpt 0 10 12] 5.8977 [2.000] 6.1565 [2.000] 6.2094 [2.000] 6.2095 [2.000] 9.5182 [0.000] [kpt 0 10 13] 11.0175 [0.000] 11.0175 [0.000] 11.0175 [0.000] 11.0175 [0.000] 11.0175 [0.000] [kpt 0 10 14] 11.0175 [0.000] 11.5790 [0.000] 11.5790 [0.000] 11.5790 [0.000] 11.6716 [0.000] [kpt 0 10 15] 11.6716 [0.000] 11.6716 [0.000] 11.8430 [0.000] 11.8430 [0.000] 12.0917 [0.000] @@ -486,34 +489,34 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 -Total charge in supercell = 128.00002037 - quench: [md: 0/100 scf: 10/20 step time: 1.11 scf time: 13.90 secs RMS[dV]: 6.93e-06 ] +Total charge in supercell = 127.99994838 + quench: [md: 0/100 scf: 10/20 step time: 1.11 scf time: 13.90 secs RMS[dV]: 9.61e-06 ] - Convergence criterion reached: Energy variation (3.22e-10) is lower than threshold (1.00e-09) + Convergence criterion reached: Energy variation (9.23e-10) is lower than threshold (1.00e-09) potential convergence has been achieved. stopping ... [ 0 11 11 17 ] common_prototypes1.h: -final total energy from eig sum = -215.98790981 Ha +final total energy from eig sum = -215.98783697 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 11 0] -8.3464 [2.000] -7.5746 [2.000] -7.5746 [2.000] -6.5748 [2.000] -6.5748 [2.000] -[kpt 0 11 1] -6.5748 [2.000] -6.5048 [2.000] -6.2601 [2.000] -6.2601 [2.000] -6.2601 [2.000] -[kpt 0 11 2] -6.2601 [2.000] -6.2601 [2.000] -6.2601 [2.000] -5.9769 [2.000] -5.9769 [2.000] -[kpt 0 11 3] -5.9769 [2.000] 0.5136 [2.000] 0.9839 [2.000] 0.9839 [2.000] 0.9839 [2.000] -[kpt 0 11 4] 0.9839 [2.000] 0.9839 [2.000] 0.9839 [2.000] 1.1099 [2.000] 1.1099 [2.000] -[kpt 0 11 5] 1.1099 [2.000] 2.2453 [2.000] 2.2453 [2.000] 2.2453 [2.000] 2.9347 [2.000] -[kpt 0 11 6] 2.9347 [2.000] 3.0483 [2.000] 3.0483 [2.000] 3.0483 [2.000] 4.4046 [2.000] -[kpt 0 11 7] 4.4046 [2.000] 4.4046 [2.000] 4.5378 [2.000] 4.5378 [2.000] 4.5378 [2.000] -[kpt 0 11 8] 4.8941 [2.000] 4.8941 [2.000] 4.8941 [2.000] 4.8941 [2.000] 4.8941 [2.000] -[kpt 0 11 9] 4.8941 [2.000] 4.9745 [2.000] 4.9745 [2.000] 4.9745 [2.000] 4.9745 [2.000] -[kpt 0 11 10] 4.9745 [2.000] 4.9745 [2.000] 5.6026 [2.000] 5.6026 [2.000] 5.6760 [2.000] -[kpt 0 11 11] 5.6760 [2.000] 5.6760 [2.000] 5.8977 [2.000] 5.8978 [2.000] 5.8978 [2.000] -[kpt 0 11 12] 5.8978 [2.000] 6.1566 [2.000] 6.2095 [2.000] 6.2095 [2.000] 9.5183 [0.000] +[kpt 0 11 0] -8.3465 [2.000] -7.5746 [2.000] -7.5746 [2.000] -6.5748 [2.000] -6.5748 [2.000] +[kpt 0 11 1] -6.5748 [2.000] -6.5048 [2.000] -6.2602 [2.000] -6.2602 [2.000] -6.2602 [2.000] +[kpt 0 11 2] -6.2602 [2.000] -6.2602 [2.000] -6.2602 [2.000] -5.9769 [2.000] -5.9769 [2.000] +[kpt 0 11 3] -5.9769 [2.000] 0.5135 [2.000] 0.9839 [2.000] 0.9839 [2.000] 0.9839 [2.000] +[kpt 0 11 4] 0.9839 [2.000] 0.9839 [2.000] 0.9839 [2.000] 1.1098 [2.000] 1.1098 [2.000] +[kpt 0 11 5] 1.1098 [2.000] 2.2453 [2.000] 2.2453 [2.000] 2.2453 [2.000] 2.9347 [2.000] +[kpt 0 11 6] 2.9347 [2.000] 3.0483 [2.000] 3.0483 [2.000] 3.0483 [2.000] 4.4045 [2.000] +[kpt 0 11 7] 4.4045 [2.000] 4.4045 [2.000] 4.5377 [2.000] 4.5377 [2.000] 4.5377 [2.000] +[kpt 0 11 8] 4.8940 [2.000] 4.8940 [2.000] 4.8940 [2.000] 4.8941 [2.000] 4.8941 [2.000] +[kpt 0 11 9] 4.8941 [2.000] 4.9744 [2.000] 4.9744 [2.000] 4.9744 [2.000] 4.9744 [2.000] +[kpt 0 11 10] 4.9744 [2.000] 4.9745 [2.000] 5.6025 [2.000] 5.6026 [2.000] 5.6760 [2.000] +[kpt 0 11 11] 5.6760 [2.000] 5.6760 [2.000] 5.8977 [2.000] 5.8977 [2.000] 5.8977 [2.000] +[kpt 0 11 12] 5.8977 [2.000] 6.1565 [2.000] 6.2094 [2.000] 6.2095 [2.000] 9.5182 [0.000] [kpt 0 11 13] 11.0175 [0.000] 11.0175 [0.000] 11.0175 [0.000] 11.0175 [0.000] 11.0175 [0.000] [kpt 0 11 14] 11.0175 [0.000] 11.5790 [0.000] 11.5790 [0.000] 11.5790 [0.000] 11.6716 [0.000] [kpt 0 11 15] 11.6716 [0.000] 11.6716 [0.000] 11.8430 [0.000] 11.8430 [0.000] 12.0917 [0.000] @@ -521,13 +524,13 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 -Total charge in supercell = 128.00002037 - volume and energy per atom = 11.58457564 -183.66656441 eV +Total charge in supercell = 127.99994838 + volume and energy per atom = 11.58457564 -183.66650247 eV - Vdd took 0.000180 seconds + Vdd took 0.000406 seconds WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 3.7 Mb -WriteData: writing took 0.0 seconds, writing speed 92.882 Mbps +WriteData: writing took 0.0 seconds, writing speed 94.857 Mbps WriteRestart: writing took 0.0 seconds @@ -536,62 +539,62 @@ WriteRestart: writing took 0.0 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 Al 3.3258500 8.7280927 18.8237441 0.497 -0.0000003 0.0000003 0.0087407 1 1 1 +@ION 1 Al 3.3258500 8.7280927 18.8237441 0.497 -0.0000002 0.0000002 0.0087409 1 1 1 @ION 2 Al 3.3258500 5.2368556 13.8863686 0.497 -0.0000000 -0.0000002 0.0087409 1 1 1 -@ION 3 Al 0.3023500 3.4912371 18.8237441 0.497 -0.0000003 0.0000003 0.0087407 1 1 1 +@ION 3 Al 0.3023500 3.4912371 18.8237441 0.497 -0.0000002 0.0000002 0.0087409 1 1 1 @ION 4 Al 0.3023500 0.0000000 13.8863686 0.497 -0.0000000 -0.0000002 0.0087409 1 1 1 -@ION 5 Al -2.7211500 8.7280927 18.8237441 0.497 -0.0000003 0.0000003 0.0087407 1 1 1 +@ION 5 Al -2.7211500 8.7280927 18.8237441 0.497 -0.0000002 0.0000002 0.0087409 1 1 1 @ION 6 Al -2.7211500 5.2368556 13.8863686 0.497 -0.0000000 -0.0000002 0.0087409 1 1 1 -@ION 7 Al 6.3493500 3.4912371 18.8237441 0.497 -0.0000003 0.0000003 0.0087407 1 1 1 +@ION 7 Al 6.3493500 3.4912371 18.8237441 0.497 -0.0000002 0.0000002 0.0087409 1 1 1 @ION 8 Al 6.3493500 0.0000000 13.8863686 0.497 -0.0000000 -0.0000002 0.0087409 1 1 1 -@ION 9 Al 3.3258500 8.7280927 8.9489931 0.497 -0.0000003 0.0000003 0.0087407 1 1 1 +@ION 9 Al 3.3258500 8.7280927 8.9489931 0.497 -0.0000002 0.0000002 0.0087409 1 1 1 @ION 10 Al 3.3258500 5.2368556 4.0116176 0.497 -0.0000000 -0.0000002 0.0087409 1 1 1 -@ION 11 Al 0.3023500 3.4912371 8.9489931 0.497 -0.0000003 0.0000003 0.0087407 1 1 1 +@ION 11 Al 0.3023500 3.4912371 8.9489931 0.497 -0.0000002 0.0000002 0.0087409 1 1 1 @ION 12 Al 0.3023500 0.0000000 4.0116176 0.497 -0.0000000 -0.0000002 0.0087409 1 1 1 -@ION 13 Al -2.7211500 8.7280927 8.9489931 0.497 -0.0000003 0.0000003 0.0087407 1 1 1 +@ION 13 Al -2.7211500 8.7280927 8.9489931 0.497 -0.0000002 0.0000002 0.0087409 1 1 1 @ION 14 Al -2.7211500 5.2368556 4.0116176 0.497 -0.0000000 -0.0000002 0.0087409 1 1 1 -@ION 15 Al 6.3493500 3.4912371 8.9489931 0.497 -0.0000003 0.0000003 0.0087407 1 1 1 +@ION 15 Al 6.3493500 3.4912371 8.9489931 0.497 -0.0000002 0.0000002 0.0087409 1 1 1 @ION 16 Al 6.3493500 0.0000000 4.0116176 0.497 -0.0000000 -0.0000002 0.0087409 1 1 1 -@ION 17 N 3.3258500 8.7280927 15.1207125 -0.497 0.0000001 -0.0000000 -0.0087407 1 1 1 +@ION 17 N 3.3258500 8.7280927 15.1207125 -0.497 0.0000000 0.0000001 -0.0087409 1 1 1 @ION 18 N 3.3258500 5.2368556 10.1833370 -0.497 0.0000002 -0.0000001 -0.0087409 1 1 1 -@ION 19 N 0.3023500 3.4912371 15.1207125 -0.497 0.0000001 -0.0000000 -0.0087407 1 1 1 +@ION 19 N 0.3023500 3.4912371 15.1207125 -0.497 0.0000000 0.0000000 -0.0087409 1 1 1 @ION 20 N 0.3023500 0.0000000 10.1833370 -0.497 0.0000002 -0.0000001 -0.0087409 1 1 1 -@ION 21 N -2.7211500 8.7280927 15.1207125 -0.497 0.0000001 -0.0000000 -0.0087407 1 1 1 +@ION 21 N -2.7211500 8.7280927 15.1207125 -0.497 0.0000000 0.0000001 -0.0087409 1 1 1 @ION 22 N -2.7211500 5.2368556 10.1833370 -0.497 0.0000002 -0.0000001 -0.0087409 1 1 1 -@ION 23 N 6.3493500 3.4912371 15.1207125 -0.497 0.0000001 -0.0000000 -0.0087407 1 1 1 +@ION 23 N 6.3493500 3.4912371 15.1207125 -0.497 0.0000000 0.0000000 -0.0087409 1 1 1 @ION 24 N 6.3493500 0.0000000 10.1833370 -0.497 0.0000002 -0.0000001 -0.0087409 1 1 1 -@ION 25 N 3.3258500 8.7280927 5.2459615 -0.497 0.0000001 -0.0000000 -0.0087407 1 1 1 +@ION 25 N 3.3258500 8.7280927 5.2459615 -0.497 0.0000000 0.0000001 -0.0087408 1 1 1 @ION 26 N 3.3258500 5.2368556 0.3085860 -0.497 0.0000002 -0.0000001 -0.0087409 1 1 1 -@ION 27 N 0.3023500 3.4912371 5.2459615 -0.497 0.0000001 -0.0000000 -0.0087407 1 1 1 +@ION 27 N 0.3023500 3.4912371 5.2459615 -0.497 0.0000000 0.0000000 -0.0087408 1 1 1 @ION 28 N 0.3023500 0.0000000 0.3085860 -0.497 0.0000002 -0.0000001 -0.0087409 1 1 1 -@ION 29 N -2.7211500 8.7280927 5.2459615 -0.497 0.0000001 -0.0000000 -0.0087407 1 1 1 +@ION 29 N -2.7211500 8.7280927 5.2459615 -0.497 0.0000000 0.0000001 -0.0087408 1 1 1 @ION 30 N -2.7211500 5.2368556 0.3085860 -0.497 0.0000002 -0.0000001 -0.0087409 1 1 1 -@ION 31 N 6.3493500 3.4912371 5.2459615 -0.497 0.0000001 -0.0000000 -0.0087407 1 1 1 +@ION 31 N 6.3493500 3.4912371 5.2459615 -0.497 0.0000000 0.0000000 -0.0087408 1 1 1 @ION 32 N 6.3493500 0.0000000 0.3085860 -0.497 0.0000002 -0.0000001 -0.0087409 1 1 1 - mean FX = 0.00000016 Ha/a0 - mean FY = 0.00000014 Ha/a0 - mean FZ = 0.00874080 Ha/a0 + mean FX = 0.00000012 Ha/a0 + mean FY = 0.00000013 Ha/a0 + mean FZ = 0.00874088 Ha/a0 - max FX = 0.00000030 Ha/a0 (ion 1) - max FY = 0.00000029 Ha/a0 (ion 7) - max FZ = 0.00874095 Ha/a0 (ion 30) + max FX = 0.00000024 Ha/a0 (ion 18) + max FY = 0.00000022 Ha/a0 (ion 7) + max FZ = 0.00874095 Ha/a0 (ion 24) max F[x,y,z] = 0.00874095 Ha/a0 - max |F| = 0.00874095 Ha/a0 (ion 30) + max |F| = 0.00874095 Ha/a0 (ion 24) WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 3.7 Mb -WriteData: writing took 0.0 seconds, writing speed 93.683 Mbps +WriteData: writing took 0.0 seconds, writing speed 94.527 Mbps WriteRestart: writing took 0.1 seconds --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 18.54 1.69 +1-TOTAL 18.85 1.71 ----------------------------------------------------------------------------- - 1-TOTAL: Init 3.28 0.30 - 1-TOTAL: run 15.26 1.39 + 1-TOTAL: Init 3.56 0.32 + 1-TOTAL: run 15.29 1.39 --------------------------------------------------------------------------- 1-TOTAL: run: Force 1.04 0.09 1-TOTAL: run: Scf steps 13.63 1.24 @@ -603,7 +606,7 @@ WriteRestart: writing took 0.1 seconds 2-Force: ion-ion 0.17 0.02 2-Force: local 0.20 0.02 2-Force: non-local 0.21 0.02 - 2-Force: non-local-betaxpsi 0.05 0.00 + 2-Force: non-local-betaxpsi 0.06 0.01 2-Force: non-local-get gamma 0.00 0.00 2-Force: non-local-nlforce_par_Q 0.13 0.01 2-Force: non-local-nlforce_par_gamma 0.00 0.00 @@ -611,38 +614,38 @@ WriteRestart: writing took 0.1 seconds 2-Force: non-local-partial gamma 0.00 0.00 2-Force: non-local-veff grad 0.00 0.00 -2-Init 3.28 0.30 +2-Init 3.56 0.32 ----------------------------------------------------------------------------- - 2-Init: KpointClass 0.32 0.03 + 2-Init: KpointClass 0.39 0.04 2-Init: LcaoGetPsi 0.09 0.01 2-Init: LcaoGetRho 0.21 0.02 - 2-Init: ReinitIonicPotentials 1.55 0.14 + 2-Init: ReinitIonicPotentials 1.57 0.14 2-Init: betaxpsi 0.05 0.00 2-Init: exchange/correlation 0.05 0.00 2-Init: hartree 0.03 0.00 2-Init: normalization 0.00 0.00 - 2-Init: qfunct 0.10 0.01 - 2-Init: radial potentials 0.16 0.01 - 2-Init: subdiag 0.20 0.02 + 2-Init: qfunct 0.11 0.01 + 2-Init: radial potentials 0.17 0.02 + 2-Init: subdiag 0.21 0.02 2-Init: weights 0.01 0.00 2-Scf steps 13.63 1.24 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 10.12 0.92 - 2-Scf steps: GetNewRho 1.71 0.16 - 2-Scf steps: Hartree 0.42 0.04 + 2-Scf steps: Davidson 9.74 0.89 + 2-Scf steps: GetNewRho 2.11 0.19 + 2-Scf steps: Hartree 0.41 0.04 2-Scf steps: MixRho 0.17 0.02 - 2-Scf steps: exchange/correlation 0.51 0.05 + 2-Scf steps: exchange/correlation 0.50 0.05 -3-ReinitIonicPotentials 1.55 0.14 +3-ReinitIonicPotentials 1.57 0.14 ----------------------------------------------------------------------------- 3-ReinitIonicPotentials: GetNlop 0.01 0.00 3-ReinitIonicPotentials: GetWeight 0.17 0.02 3-ReinitIonicPotentials: get_QI 0.28 0.03 - 3-ReinitIonicPotentials: get_qqq 1.02 0.09 + 3-ReinitIonicPotentials: get_qqq 1.03 0.09 3-ReinitIonicPotentials: init_nuc 0.07 0.01 -4-Diagonalization 0.20 0.02 +4-Diagonalization 0.21 0.02 ----------------------------------------------------------------------------- 4-Diagonalization: ELPA/PDSYGVX/PZHEGVX 0.00 0.00 4-Diagonalization: Hpsi 0.13 0.01 @@ -650,7 +653,7 @@ WriteRestart: writing took 0.1 seconds 4-Diagonalization: Update orbitals 0.02 0.00 --------------------------------------------------------------------------- 4-Diagonalization: Update orbitals: gather 0.00 0.00 - 4-Diagonalization: Update orbitals: gemm 0.01 0.00 + 4-Diagonalization: Update orbitals: gemm 0.02 0.00 4-Diagonalization: matrix 0.02 0.00 --------------------------------------------------------------------------- 4-Diagonalization: matrix: Allreduce 0.00 0.00 @@ -666,18 +669,18 @@ WriteRestart: writing took 0.1 seconds 5-Functional: vxc local 0.08 0.01 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 10.12 0.92 +6-Davidson 9.74 0.89 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 1.00 0.09 - 6-Davidson: apply hamiltonian 2.51 0.23 - 6-Davidson: diagonalization 0.19 0.02 - 6-Davidson: generate residuals 0.38 0.03 + 6-Davidson: Betaxpsi 0.84 0.08 + 6-Davidson: apply hamiltonian 2.47 0.22 + 6-Davidson: diagonalization 0.20 0.02 + 6-Davidson: generate residuals 0.41 0.04 6-Davidson: matrix setup/reduce 0.81 0.07 - 6-Davidson: normalization 0.87 0.08 - 6-Davidson: precondition 4.04 0.37 + 6-Davidson: normalization 0.99 0.09 + 6-Davidson: precondition 3.73 0.34 6-Davidson: refresh h_psi and s_psi 0.07 0.01 6-Davidson: reset hr,sr,vr 0.00 0.00 - 6-Davidson: rotate orbitals 0.19 0.02 + 6-Davidson: rotate orbitals 0.18 0.02 AppNls 1.23 0.11 ----------------------------------------------------------------------------- @@ -696,17 +699,17 @@ App_gradient 0.09 0.01 Compute Hpsi 0.13 0.01 ----------------------------------------------------------------------------- Compute Hpsi: AppNls 0.05 0.00 - Compute Hpsi: Threaded Apply H 0.08 0.01 + Compute Hpsi: Threaded Apply H 0.07 0.01 -GlobalSums 0.10 0.01 +GlobalSums 0.11 0.01 -Init 2.96 0.27 +Init 3.17 0.29 Init Voronoi 0.23 0.02 Mix rho 0.17 0.02 ----------------------------------------------------------------------------- - Mix rho: Broyden 0.17 0.02 + Mix rho: Broyden 0.16 0.01 Orbital 0.00 0.00 ----------------------------------------------------------------------------- @@ -717,11 +720,11 @@ VhPfft 0.22 0.02 Weight 0.01 0.00 -radial beta 0.07 0.01 +radial beta 0.08 0.01 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 2.38 2.38 2.38 +GlobalSums 2.07 2.07 2.07 ----------------------------------------------------------------------------- diff --git a/tests/RMG/C60/input b/tests/RMG/C60/input index 939766b0d..9377a071f 100644 --- a/tests/RMG/C60/input +++ b/tests/RMG/C60/input @@ -2,7 +2,7 @@ description="C60 test example using Davidson diagonalization" # Used to compare test energy -test_energy="-343.84808207" +test_energy="-343.84786143" test_steps = "15" test_steps_tolerance = "1" diff --git a/tests/RMG/C60/input.00.log b/tests/RMG/C60/input.00.log new file mode 100644 index 000000000..cdcd8d4ee --- /dev/null +++ b/tests/RMG/C60/input.00.log @@ -0,0 +1,944 @@ +RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thread level 2. + + + * * * * * * * * * * + * R M G * + * * * * * * * * * * + + -- A Real Space Multigrid Electronic structure code -- + -- More information at www.rmgdft.org -- + +Code Revision: 6.1.0-develop-97c024da +Build Date: Jun 20 2024 17:43:18 +Start time: Thu Jun 20 17:46:14 2024 + +NOTICE: RMG internal pseudopotentials have switched to +ONCVP from Ultrasoft. You can revert to Ultrasoft by +adding the input tag internal_pseudo_type="ultrasoft" to +your input files. + + +Files + Control input file: input + Data output file: Waves/wave.out + +Run Setup + Calculation type: Quench electrons - Fixed ions SCF calculation + Description: C60 test example using Davidson diagonalization + Orbital Initialization: LCAO (240 LCAO and 0 random orbitals) + Exchange Correlation: pbe + Spin Polarization: OFF + System charge: Neutral + +Processor Topology + Total PEs: 16 + X direction: 4 + Y direction: 2 + Z direction: 2 + MG Threads/PE: 1 + OMP Threads/PE: 1 + +Grid Points (Linear Anisotropy: 1.000) + X: Total: 48 Per PE: 12 Spacing:0.375 a0 + Y: Total: 48 Per PE: 24 Spacing:0.375 a0 + Z: Total: 48 Per PE: 24 Spacing:0.375 a0 + + Equivalent energy cutoffs (psi,rho): 70.184 280.735 Ry + + Charge density grid: 2 times finer + +Coordinate planes + Planar Anisotropy: 1.000 + A0-A1 density: 7.111 + A0-A2 density: 7.111 + A1-A2 density: 7.111 + + +Lattice (Cell) Setup + Type: Cubic_primitive + Volume (a0^3): 5832.00 + Boundary conditions: Periodic + + X Basis Vector: 18.000 0.000 0.000 a0 + Y Basis Vector: 0.000 18.000 0.000 a0 + Z Basis Vector: 0.000 0.000 18.000 a0 + X Reci Vector: 0.056 -0.000 0.000 a0 + Y Reci Vector: 0.000 0.056 0.000 a0 + Z Reci Vector: 0.000 -0.000 0.056 a0 + +K-points + Gamma Point Only (real orbitals) + +Atoms and States + Number of ions: 60 + Number of species: 1 + Number of states: 138 + +Run Parameters + SCF Convergence criterion (potential): 1.00e-07 + SCF Convergence criterion (energy): 1.00e-09 + Max SCF steps: 20 + +SCF Cycle Settings + Charge density mixing: Broyden + Hartree Solver: PFFT + Interpolation type: FFT + +Adaptive Interpolation + Off + +Finite Difference parameters + Kohn Sham FD Order: 8 + Force Gradient Order: 8 + Adaptive Finite Differencing: On + Adaptive CFAC: 0.295662421 + +Subspace Diagonalization Options + Frequency: every 1 SCF step(s) + Driver: ScaLapack + Initial diagonalization: ON + Folded spectrum: OFF + +Filtering Cutoff Parameters + Wavefunction grid (cparm): 0.800 + Charge density grid (rhocparm): 1.000 + Filter factor: 1.000 + +Multigrid (MG) Parameters + Psi MG levels: 3 + Psi global step: 0.660 + Psi pre: 2 + Psi post: 2 + +Davidson Parameters + Davidson multiplier: 4 + Davidson max step: 8 + Davidson unocc tol factor: 1000.000 + +Blas Libraries + CPU support with openblas-parallel. + + +Atomic Species Information +(PP = Pseudopotential, US = Ultrasoft, NC = Norm Conserving) +--------------------------------------------------------------------------------- +|Index|Symbol| Mass|Valence| PP | Comp |Local| Local|Nlocal| PP | +| | | | |Type|Gaussian| l |Radius|Radius| Functional | +--------------------------------------------------------------------------------- +| 1| C| 12.0| 4.00| US| 0.62| 0| 8.34| 6.19|SLA PW PBE PBE| +--------------------------------------------------------------------------------- + +Pseudopotential generation information: + C pseudopotential file: ./@Internal + Generation info : Generated by new atomic code, or converted to UPF format + Author info : + + +Memory usage (Mbytes): Min Max Total + wave functions 30.52 30.52 488.39 + beta-functions 22.12 25.66 378.68 + q-functions 0.40 20.92 181.53 + + + +Initial Ionic Positions And Displacements (Bohr) +Species X Y Z dX dY dZ + C 15.3293 12.9600 1.2070 0.0000 0.0000 0.0000 + C 17.5363 12.9600 17.7857 0.0000 0.0000 0.0000 + C 13.7313 15.1732 1.2251 0.0000 0.0000 0.0000 + C 14.4083 17.2893 17.8251 0.0000 0.0000 0.0000 + C 11.1292 14.3262 1.2527 0.0000 0.0000 0.0000 + C 9.3055 15.6378 17.8881 0.0000 0.0000 0.0000 + C 11.1292 11.5939 1.2527 0.0000 0.0000 0.0000 + C 9.3055 10.2823 17.8881 0.0000 0.0000 0.0000 + C 13.7313 10.7469 1.2251 0.0000 0.0000 0.0000 + C 14.4083 8.6308 17.8251 0.0000 0.0000 0.0000 + C 0.2386 15.1636 16.3387 0.0000 0.0000 0.0000 + C 16.7171 17.2920 16.3627 0.0000 0.0000 0.0000 + C 0.2386 10.7565 16.3387 0.0000 0.0000 0.0000 + C 16.7170 8.6281 16.3627 0.0000 0.0000 0.0000 + C 1.3641 14.3200 13.9962 0.0000 0.0000 0.0000 + C 0.9522 15.6335 11.7652 0.0000 0.0000 0.0000 + C 1.3641 11.6000 13.9962 0.0000 0.0000 0.0000 + C 0.9522 10.2865 11.7652 0.0000 0.0000 0.0000 + C 12.5141 0.6398 16.4036 0.0000 0.0000 0.0000 + C 10.0138 17.8435 16.4390 0.0000 0.0000 0.0000 + C 16.2562 0.6408 14.0355 0.0000 0.0000 0.0000 + C 17.3583 17.8445 11.7869 0.0000 0.0000 0.0000 + C 13.6568 1.4834 14.0698 0.0000 0.0000 0.0000 + C 12.2629 1.4836 11.8500 0.0000 0.0000 0.0000 + C 7.4102 14.2728 16.4751 0.0000 0.0000 0.0000 + C 7.4102 11.6472 16.4751 0.0000 0.0000 0.0000 + C 8.5614 17.8446 14.1329 0.0000 0.0000 0.0000 + C 9.6634 0.6411 11.8843 0.0000 0.0000 0.0000 + C 6.9677 15.6335 14.1547 0.0000 0.0000 0.0000 + C 6.5558 14.3200 11.9237 0.0000 0.0000 0.0000 + C 10.0138 8.0765 16.4390 0.0000 0.0000 0.0000 + C 12.5141 7.2802 16.4036 0.0000 0.0000 0.0000 + C 6.9677 10.2865 14.1547 0.0000 0.0000 0.0000 + C 6.5558 11.6000 11.9237 0.0000 0.0000 0.0000 + C 8.5614 8.0754 14.1329 0.0000 0.0000 0.0000 + C 9.6635 7.2790 11.8844 0.0000 0.0000 0.0000 + C 13.6568 6.4367 14.0698 0.0000 0.0000 0.0000 + C 12.2629 6.4364 11.8500 0.0000 0.0000 0.0000 + C 16.2562 7.2793 14.0355 0.0000 0.0000 0.0000 + C 17.3583 8.0755 11.7869 0.0000 0.0000 0.0000 + C 15.9060 17.8435 9.4808 0.0000 0.0000 0.0000 + C 13.4057 0.6398 9.5163 0.0000 0.0000 0.0000 + C 0.5097 14.2728 9.4447 0.0000 0.0000 0.0000 + C 0.5097 11.6472 9.4447 0.0000 0.0000 0.0000 + C 16.6144 15.6378 8.0317 0.0000 0.0000 0.0000 + C 14.7907 14.3262 6.6672 0.0000 0.0000 0.0000 + C 9.2027 17.2921 9.5572 0.0000 0.0000 0.0000 + C 7.6813 15.1636 9.5812 0.0000 0.0000 0.0000 + C 11.5115 17.2892 8.0948 0.0000 0.0000 0.0000 + C 12.1885 15.1732 6.6948 0.0000 0.0000 0.0000 + C 7.6813 10.7564 9.5812 0.0000 0.0000 0.0000 + C 9.2027 8.6279 9.5572 0.0000 0.0000 0.0000 + C 8.3836 12.9600 8.1343 0.0000 0.0000 0.0000 + C 10.5906 12.9600 6.7129 0.0000 0.0000 0.0000 + C 13.4057 7.2802 9.5163 0.0000 0.0000 0.0000 + C 15.9060 8.0765 9.4808 0.0000 0.0000 0.0000 + C 11.5115 8.6308 8.0948 0.0000 0.0000 0.0000 + C 12.1885 10.7468 6.6948 0.0000 0.0000 0.0000 + C 16.6144 10.2823 8.0317 0.0000 0.0000 0.0000 + C 14.7907 11.5939 6.6672 0.0000 0.0000 0.0000 + + +Initial Ionic Positions And Displacements (Angstrom) +Species X Y Z dX dY dZ + C 8.1119 6.8581 0.6387 0.0000 0.0000 0.0000 + C 9.2798 6.8581 9.4118 0.0000 0.0000 0.0000 + C 7.2663 8.0293 0.6483 0.0000 0.0000 0.0000 + C 7.6245 9.1491 9.4326 0.0000 0.0000 0.0000 + C 5.8893 7.5811 0.6629 0.0000 0.0000 0.0000 + C 4.9243 8.2752 9.4660 0.0000 0.0000 0.0000 + C 5.8893 6.1352 0.6629 0.0000 0.0000 0.0000 + C 4.9243 5.4412 9.4660 0.0000 0.0000 0.0000 + C 7.2663 5.6870 0.6483 0.0000 0.0000 0.0000 + C 7.6245 4.5672 9.4326 0.0000 0.0000 0.0000 + C 0.1263 8.0242 8.6461 0.0000 0.0000 0.0000 + C 8.8463 9.1505 8.6588 0.0000 0.0000 0.0000 + C 0.1263 5.6921 8.6461 0.0000 0.0000 0.0000 + C 8.8463 4.5658 8.6588 0.0000 0.0000 0.0000 + C 0.7219 7.5778 7.4065 0.0000 0.0000 0.0000 + C 0.5039 8.2729 6.2259 0.0000 0.0000 0.0000 + C 0.7219 6.1385 7.4065 0.0000 0.0000 0.0000 + C 0.5039 5.4434 6.2259 0.0000 0.0000 0.0000 + C 6.6222 0.3386 8.6804 0.0000 0.0000 0.0000 + C 5.2991 9.4424 8.6991 0.0000 0.0000 0.0000 + C 8.6024 0.3391 7.4273 0.0000 0.0000 0.0000 + C 9.1856 9.4429 6.2374 0.0000 0.0000 0.0000 + C 7.2269 0.7850 7.4454 0.0000 0.0000 0.0000 + C 6.4892 0.7851 6.2707 0.0000 0.0000 0.0000 + C 3.9213 7.5528 8.7182 0.0000 0.0000 0.0000 + C 3.9213 6.1634 8.7182 0.0000 0.0000 0.0000 + C 4.5305 9.4430 7.4788 0.0000 0.0000 0.0000 + C 5.1137 0.3393 6.2889 0.0000 0.0000 0.0000 + C 3.6871 8.2729 7.4903 0.0000 0.0000 0.0000 + C 3.4692 7.5778 6.3098 0.0000 0.0000 0.0000 + C 5.2991 4.2739 8.6991 0.0000 0.0000 0.0000 + C 6.6222 3.8525 8.6804 0.0000 0.0000 0.0000 + C 3.6871 5.4434 7.4903 0.0000 0.0000 0.0000 + C 3.4692 6.1385 6.3098 0.0000 0.0000 0.0000 + C 4.5305 4.2733 7.4788 0.0000 0.0000 0.0000 + C 5.1137 3.8519 6.2890 0.0000 0.0000 0.0000 + C 7.2269 3.4062 7.4454 0.0000 0.0000 0.0000 + C 6.4892 3.4060 6.2707 0.0000 0.0000 0.0000 + C 8.6024 3.8520 7.4273 0.0000 0.0000 0.0000 + C 9.1856 4.2734 6.2374 0.0000 0.0000 0.0000 + C 8.4171 9.4424 5.0170 0.0000 0.0000 0.0000 + C 7.0940 0.3386 5.0358 0.0000 0.0000 0.0000 + C 0.2697 7.5528 4.9979 0.0000 0.0000 0.0000 + C 0.2697 6.1634 4.9979 0.0000 0.0000 0.0000 + C 8.7920 8.2752 4.2502 0.0000 0.0000 0.0000 + C 7.8269 7.5811 3.5281 0.0000 0.0000 0.0000 + C 4.8699 9.1506 5.0575 0.0000 0.0000 0.0000 + C 4.0648 8.0242 5.0702 0.0000 0.0000 0.0000 + C 6.0916 9.1491 4.2836 0.0000 0.0000 0.0000 + C 6.4499 8.0293 3.5427 0.0000 0.0000 0.0000 + C 4.0648 5.6920 5.0702 0.0000 0.0000 0.0000 + C 4.8699 4.5657 5.0575 0.0000 0.0000 0.0000 + C 4.4364 6.8581 4.3045 0.0000 0.0000 0.0000 + C 5.6043 6.8581 3.5523 0.0000 0.0000 0.0000 + C 7.0940 3.8525 5.0358 0.0000 0.0000 0.0000 + C 8.4171 4.2739 5.0170 0.0000 0.0000 0.0000 + C 6.0916 4.5672 4.2836 0.0000 0.0000 0.0000 + C 6.4499 5.6870 3.5427 0.0000 0.0000 0.0000 + C 8.7920 5.4412 4.2502 0.0000 0.0000 0.0000 + C 7.8269 6.1352 3.5281 0.0000 0.0000 0.0000 + +Diagonalization using scalapack for step=0 count=0 + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 + +[kpt 0 -1 0] -21.0510 [2.000] -20.6101 [2.000] -20.5853 [2.000] -20.5722 [2.000] -19.8021 [2.000] +[kpt 0 -1 1] -19.7893 [2.000] -19.7305 [2.000] -19.7278 [2.000] -19.7128 [2.000] -18.8399 [2.000] +[kpt 0 -1 2] -18.8247 [2.000] -18.8070 [2.000] -17.8991 [2.000] -17.8923 [2.000] -17.8824 [2.000] +[kpt 0 -1 3] -17.8723 [2.000] -16.7953 [2.000] -16.7213 [2.000] -16.7161 [2.000] -16.7042 [2.000] +[kpt 0 -1 4] -16.6926 [2.000] -16.3448 [2.000] -16.3125 [2.000] -16.2977 [2.000] -16.2772 [2.000] +[kpt 0 -1 5] -15.1124 [2.000] -15.1040 [2.000] -15.0628 [2.000] -15.0465 [2.000] -15.0385 [2.000] +[kpt 0 -1 6] -14.5214 [2.000] -14.5150 [2.000] -14.4691 [2.000] -13.2710 [2.000] -13.2543 [2.000] +[kpt 0 -1 7] -13.2117 [2.000] -12.6887 [2.000] -12.6378 [2.000] -12.6363 [2.000] -12.6265 [2.000] +[kpt 0 -1 8] -12.6213 [2.000] -12.6170 [2.000] -12.5914 [2.000] -12.5302 [2.000] -11.7724 [2.000] +[kpt 0 -1 9] -10.6957 [2.000] -10.6479 [2.000] -10.6016 [2.000] -10.6014 [2.000] -10.4393 [2.000] +[kpt 0 -1 10] -10.4318 [2.000] -10.4045 [2.000] -10.3761 [2.000] -10.3686 [2.000] -10.0319 [2.000] +[kpt 0 -1 11] -10.0246 [2.000] -9.9934 [2.000] -9.2444 [2.000] -9.2306 [2.000] -9.2011 [2.000] +[kpt 0 -1 12] -8.6052 [2.000] -8.5903 [2.000] -8.5695 [2.000] -8.5546 [2.000] -8.3993 [2.000] +[kpt 0 -1 13] -8.3930 [2.000] -8.3864 [2.000] -8.3455 [2.000] -8.3385 [2.000] -8.0876 [2.000] +[kpt 0 -1 14] -8.0566 [2.000] -8.0431 [2.000] -8.0302 [2.000] -7.6810 [2.000] -7.6782 [2.000] +[kpt 0 -1 15] -7.6296 [2.000] -7.4206 [2.000] -7.4058 [2.000] -7.3933 [2.000] -7.3916 [2.000] +[kpt 0 -1 16] -7.3555 [2.000] -6.8625 [2.000] -6.8528 [2.000] -6.8302 [2.000] -6.7935 [2.000] +[kpt 0 -1 17] -6.7466 [2.000] -6.2860 [2.000] -6.2838 [2.000] -6.2567 [2.000] -6.1997 [2.000] +[kpt 0 -1 18] -6.1797 [2.000] -6.1129 [2.000] -6.1055 [2.000] -6.0763 [2.000] -6.0265 [2.000] +[kpt 0 -1 19] -6.0247 [2.000] -6.0019 [2.000] -5.9946 [2.000] -5.9895 [2.000] -5.2036 [2.000] +[kpt 0 -1 20] -5.1260 [2.000] -4.8495 [2.000] -4.8015 [2.000] -4.7910 [2.000] -4.5373 [2.000] +[kpt 0 -1 21] -4.4960 [2.000] -3.8793 [2.000] -3.4774 [2.000] -3.3717 [2.000] -3.2491 [2.000] +[kpt 0 -1 22] -3.2168 [2.000] -3.1356 [2.000] -2.8394 [2.000] -2.8230 [2.000] -2.7478 [2.000] +[kpt 0 -1 23] -2.3605 [2.000] -2.2516 [2.000] -2.2163 [2.000] -2.1310 [2.000] -1.7989 [2.000] +[kpt 0 -1 24] -0.6540 [0.000] -0.3856 [0.000] -0.3006 [0.000] 0.6982 [0.000] 0.9458 [0.000] +[kpt 0 -1 25] 1.1611 [0.000] 1.7267 [0.000] 1.9239 [0.000] 1.9345 [0.000] 1.9773 [0.000] +[kpt 0 -1 26] 1.9963 [0.000] 2.1484 [0.000] 2.3006 [0.000] 2.5124 [0.000] 3.1800 [0.000] +[kpt 0 -1 27] 3.3499 [0.000] 3.4202 [0.000] 3.5621 [0.000] 3.6795 [0.000] 3.8840 [0.000] +[kpt 0 -1 28] 4.0615 [0.000] 4.0808 [0.000] 4.2472 [0.000] 4.5237 [0.000] 4.8679 [0.000] +[kpt 0 -1 29] 4.9218 [0.000] 4.9628 [0.000] 4.9938 [0.000] 5.0474 [0.000] 5.5752 [0.000] +[kpt 0 -1 30] 6.7219 [0.000] 6.8130 [0.000] 6.8541 [0.000] 7.7941 [0.000] 7.8977 [0.000] +[kpt 0 -1 31] 7.9455 [0.000] 8.0240 [0.000] 8.1271 [0.000] 8.2075 [0.000] 8.2495 [0.000] +[kpt 0 -1 32] 8.3983 [0.000] 9.4291 [0.000] 9.4821 [0.000] 9.5459 [0.000] 9.5732 [0.000] +[kpt 0 -1 33] 9.8188 [0.000] 9.8357 [0.000] 10.0221 [0.000] 10.5401 [0.000] 10.5908 [0.000] +[kpt 0 -1 34] 10.6380 [0.000] 10.6426 [0.000] 10.6749 [0.000] 10.6880 [0.000] 10.7167 [0.000] +[kpt 0 -1 35] 10.7316 [0.000] 10.8220 [0.000] 10.9820 [0.000] 11.3713 [0.000] 11.4270 [0.000] +[kpt 0 -1 36] 11.4974 [0.000] 11.7098 [0.000] 12.4421 [0.000] 12.4865 [0.000] 12.5101 [0.000] +[kpt 0 -1 37] 12.8251 [0.000] 12.8665 [0.000] 12.9054 [0.000] 13.0387 [0.000] 13.0501 [0.000] +[kpt 0 -1 38] 13.0549 [0.000] 13.1165 [0.000] 13.2510 [0.000] 14.3405 [0.000] 14.4398 [0.000] +[kpt 0 -1 39] 14.5338 [0.000] 14.5391 [0.000] 14.5439 [0.000] 14.6762 [0.000] 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TOTAL ENERGY = -345.191458 Ha +@@ estimated error = **************** +Charge density mixing: Broyden +WriteRestart: Restart file Waves/wave.out opened... +WriteData: total size of each of the 16 files = 2.5 Mb +WriteData: writing took 0.0 seconds, writing speed 91.558 Mbps +WriteRestart: writing took 0.0 seconds + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 + +[kpt 0 0 0] -22.0159 [2.000] -21.4741 [2.000] -21.4464 [2.000] -21.4244 [2.000] -20.5969 [2.000] +[kpt 0 0 1] -20.5817 [2.000] -20.5135 [2.000] -20.5078 [2.000] -20.4891 [2.000] -19.5279 [2.000] +[kpt 0 0 2] -19.5144 [2.000] -19.4633 [2.000] -18.6579 [2.000] -18.6578 [2.000] -18.6369 [2.000] +[kpt 0 0 3] -18.6122 [2.000] -17.5074 [2.000] -17.4132 [2.000] -17.4060 [2.000] -17.3910 [2.000] +[kpt 0 0 4] -17.3228 [2.000] -16.9933 [2.000] -16.9406 [2.000] -16.9175 [2.000] -16.8723 [2.000] +[kpt 0 0 5] -15.5292 [2.000] -15.5240 [2.000] -15.4697 [2.000] -15.4614 [2.000] -15.4395 [2.000] +[kpt 0 0 6] 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[0.000] 3.0383 [0.000] 3.1623 [0.000] + + + +Total charge in supercell = 239.99739348 + quench: [md: 0/100 scf: 0/20 step time: 2.96 scf time: 3.08 secs RMS[dV]: ******** ] + + +average potential = -2.96e-16 +Davidson converged in 4 steps + +FERMI ENERGY = 1.01031703 eV +@@ EIGENVALUE SUM = -66.881434 Ha +@@ ION_ION = -619.580013 Ha +@@ ELECTROSTATIC = 313.748979 Ha +@@ VXC = -137.728967 Ha +@@ EXC = -108.943770 Ha +@@ TOTAL ENERGY = -343.927270 Ha +@@ estimated error = 3.22e+00 Ha +Charge density mixing: Broyden + quench: [md: 0/100 scf: 1/20 step time: 1.56 scf time: 4.64 secs RMS[dV]: 6.74e-02 ] + + +average potential = -8.22e-18 +Davidson converged in 3 steps + +FERMI ENERGY = 0.60849786 eV +@@ EIGENVALUE SUM = -70.961476 Ha +@@ ION_ION = -619.580013 Ha +@@ ELECTROSTATIC = 317.912442 Ha +@@ VXC = -137.596144 Ha +@@ EXC = -108.826640 Ha +@@ TOTAL ENERGY = -343.859541 Ha +@@ estimated error = 2.93e-01 Ha +Charge density mixing: Broyden + quench: [md: 0/100 scf: 2/20 step time: 0.98 scf time: 5.62 secs RMS[dV]: 4.12e-02 ] + + +average potential = -1.11e-16 +Davidson converged in 2 steps + +FERMI ENERGY = 0.78443139 eV +@@ EIGENVALUE SUM = -69.105183 Ha +@@ ION_ION = -619.580013 Ha +@@ ELECTROSTATIC = 316.019945 Ha +@@ VXC = -137.798682 Ha +@@ EXC = -108.981087 Ha +@@ TOTAL ENERGY = -343.847655 Ha +@@ estimated error = 4.93e-02 Ha +Charge density mixing: Broyden + quench: [md: 0/100 scf: 3/20 step time: 0.92 scf time: 6.54 secs RMS[dV]: 2.02e-02 ] + + +average potential = -1.56e-16 +Davidson converged in 6 steps + +FERMI ENERGY = 0.77144698 eV +@@ EIGENVALUE SUM = -69.027297 Ha +@@ ION_ION = -619.580013 Ha +@@ ELECTROSTATIC = 315.936576 Ha +@@ VXC = -137.809568 Ha +@@ EXC = -108.987212 Ha +@@ TOTAL ENERGY = -343.848378 Ha +@@ estimated error = 1.81e-03 Ha +Charge density mixing: Broyden + quench: [md: 0/100 scf: 4/20 step time: 1.46 scf time: 8.00 secs RMS[dV]: 3.86e-03 ] + + +average potential = -7.81e-17 +Davidson converged in 3 steps + +FERMI ENERGY = 0.78960867 eV +@@ EIGENVALUE SUM = -69.028079 Ha +@@ ION_ION = -619.580013 Ha +@@ ELECTROSTATIC = 315.935911 Ha +@@ VXC = -137.814175 Ha +@@ EXC = -108.989828 Ha +@@ TOTAL ENERGY = -343.847834 Ha +@@ estimated error = 3.62e-03 Ha +Charge density mixing: Broyden + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 + +[kpt 0 5 0] -18.8637 [2.000] -18.2890 [2.000] -18.2493 [2.000] -18.2386 [2.000] -17.4463 [2.000] +[kpt 0 5 1] -17.4039 [2.000] -17.3202 [2.000] -17.3026 [2.000] -17.2715 [2.000] -16.2862 [2.000] +[kpt 0 5 2] -16.2801 [2.000] -16.2254 [2.000] -15.4677 [2.000] -15.4639 [2.000] -15.4339 [2.000] +[kpt 0 5 3] -15.3818 [2.000] -14.3116 [2.000] -14.1719 [2.000] -14.1634 [2.000] -14.1576 [2.000] +[kpt 0 5 4] -14.0440 [2.000] -13.7760 [2.000] -13.7051 [2.000] -13.6749 [2.000] -13.6089 [2.000] +[kpt 0 5 5] -12.2604 [2.000] -12.2367 [2.000] -12.1842 [2.000] -12.1733 [2.000] -12.1099 [2.000] +[kpt 0 5 6] -12.0423 [2.000] -11.9684 [2.000] -11.9550 [2.000] -10.9449 [2.000] 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quench: [md: 0/100 scf: 5/20 step time: 0.84 scf time: 8.84 secs RMS[dV]: 7.45e-03 ] + + +average potential = -1.19e-16 +Davidson converged in 5 steps + +FERMI ENERGY = 0.78381360 eV +@@ EIGENVALUE SUM = -69.035254 Ha +@@ ION_ION = -619.580013 Ha +@@ ELECTROSTATIC = 315.942715 Ha +@@ VXC = -137.815869 Ha +@@ EXC = -108.991180 Ha +@@ TOTAL ENERGY = -343.847864 Ha +@@ estimated error = 6.32e-05 Ha +Charge density mixing: Broyden + quench: [md: 0/100 scf: 6/20 step time: 1.64 scf time: 10.48 secs RMS[dV]: 9.93e-04 ] + + +average potential = 6.33e-16 +Davidson converged in 3 steps + +FERMI ENERGY = 0.78544779 eV +@@ EIGENVALUE SUM = -69.037558 Ha +@@ ION_ION = -619.580013 Ha +@@ ELECTROSTATIC = 315.944983 Ha +@@ VXC = -137.816067 Ha +@@ EXC = -108.991339 Ha +@@ TOTAL ENERGY = -343.847859 Ha +@@ estimated error = 3.89e-05 Ha +Charge density mixing: Broyden + quench: [md: 0/100 scf: 7/20 step time: 1.32 scf time: 11.79 secs RMS[dV]: 7.63e-04 ] + + +average potential = 1.07e-16 +Davidson converged in 4 steps + +FERMI ENERGY = 0.78597340 eV +@@ EIGENVALUE SUM = -69.030569 Ha +@@ ION_ION = -619.580013 Ha +@@ ELECTROSTATIC = 315.937854 Ha +@@ VXC = -137.816533 Ha +@@ EXC = -108.991666 Ha +@@ TOTAL ENERGY = -343.847861 Ha +@@ estimated error = 4.66e-06 Ha +Charge density mixing: Broyden + quench: [md: 0/100 scf: 8/20 step time: 1.21 scf time: 13.00 secs RMS[dV]: 5.04e-04 ] + + +average potential = -3.29e-17 +Davidson converged in 4 steps + +FERMI ENERGY = 0.78581642 eV +@@ EIGENVALUE SUM = -69.028715 Ha +@@ ION_ION = -619.580013 Ha +@@ ELECTROSTATIC = 315.935957 Ha +@@ VXC = -137.816729 Ha +@@ EXC = -108.991818 Ha +@@ TOTAL ENERGY = -343.847861 Ha +@@ estimated error = 1.22e-06 Ha +Charge density mixing: Broyden + quench: [md: 0/100 scf: 9/20 step time: 1.12 scf time: 14.13 secs RMS[dV]: 1.56e-04 ] + + +average potential = -2.96e-16 +Davidson converged in 4 steps + +FERMI ENERGY = 0.78605414 eV +@@ EIGENVALUE SUM = -69.027660 Ha +@@ ION_ION = -619.580013 Ha +@@ ELECTROSTATIC = 315.934873 Ha +@@ VXC = -137.816805 Ha +@@ EXC = -108.991867 Ha +@@ TOTAL ENERGY = -343.847861 Ha +@@ estimated error = 1.32e-07 Ha +Charge density mixing: Broyden + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 + +[kpt 0 10 0] -18.8652 [2.000] -18.2891 [2.000] -18.2466 [2.000] -18.2460 [2.000] -17.4407 [2.000] +[kpt 0 10 1] -17.4110 [2.000] -17.3181 [2.000] -17.3061 [2.000] -17.2756 [2.000] -16.2874 [2.000] +[kpt 0 10 2] -16.2848 [2.000] -16.2231 [2.000] -15.4679 [2.000] -15.4637 [2.000] -15.4335 [2.000] +[kpt 0 10 3] -15.3851 [2.000] -14.3113 [2.000] -14.1734 [2.000] -14.1652 [2.000] -14.1576 [2.000] +[kpt 0 10 4] -14.0463 [2.000] -13.7771 [2.000] -13.7038 [2.000] -13.6745 [2.000] -13.6087 [2.000] +[kpt 0 10 5] -12.2571 [2.000] -12.2346 [2.000] -12.1862 [2.000] -12.1716 [2.000] -12.1150 [2.000] +[kpt 0 10 6] -12.0425 [2.000] -11.9700 [2.000] -11.9547 [2.000] -10.9458 [2.000] -10.9266 [2.000] +[kpt 0 10 7] -10.9046 [2.000] -10.0355 [2.000] 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time: 15.43 secs RMS[dV]: 2.13e-04 ] + + +average potential = -2.10e-16 +Davidson converged in 4 steps + +FERMI ENERGY = 0.78605121 eV +@@ EIGENVALUE SUM = -69.027007 Ha +@@ ION_ION = -619.580013 Ha +@@ ELECTROSTATIC = 315.934204 Ha +@@ VXC = -137.816865 Ha +@@ EXC = -108.991911 Ha +@@ TOTAL ENERGY = -343.847861 Ha +@@ estimated error = 3.82e-08 Ha +Charge density mixing: Broyden + quench: [md: 0/100 scf: 11/20 step time: 1.15 scf time: 16.58 secs RMS[dV]: 1.15e-04 ] + + +average potential = 2.38e-16 +Davidson converged in 2 steps + +FERMI ENERGY = 0.78613777 eV +@@ EIGENVALUE SUM = -69.026451 Ha +@@ ION_ION = -619.580013 Ha +@@ ELECTROSTATIC = 315.933636 Ha +@@ VXC = -137.816909 Ha +@@ EXC = -108.991942 Ha +@@ TOTAL ENERGY = -343.847861 Ha +@@ estimated error = 2.87e-08 Ha +Charge density mixing: Broyden + quench: [md: 0/100 scf: 12/20 step time: 0.89 scf time: 17.47 secs RMS[dV]: 8.32e-05 ] + + +average potential = -2.67e-16 +Davidson converged in 5 steps + +FERMI ENERGY = 0.78616298 eV +@@ EIGENVALUE SUM = -69.026073 Ha +@@ ION_ION = -619.580013 Ha +@@ ELECTROSTATIC = 315.933250 Ha +@@ VXC = -137.816934 Ha +@@ EXC = -108.991961 Ha +@@ TOTAL ENERGY = -343.847861 Ha +@@ estimated error = 1.51e-09 Ha +Charge density mixing: Broyden + quench: [md: 0/100 scf: 13/20 step time: 1.51 scf time: 18.98 secs RMS[dV]: 6.07e-05 ] + + +average potential = -1.48e-16 +Davidson converged in 2 steps + +FERMI ENERGY = 0.78617366 eV +@@ EIGENVALUE SUM = -69.026092 Ha +@@ ION_ION = -619.580013 Ha +@@ ELECTROSTATIC = 315.933270 Ha +@@ VXC = -137.816933 Ha +@@ EXC = -108.991960 Ha +@@ TOTAL ENERGY = -343.847861 Ha +@@ estimated error = 2.03e-09 Ha +Charge density mixing: Broyden + quench: [md: 0/100 scf: 14/20 step time: 0.91 scf time: 19.89 secs RMS[dV]: 5.76e-06 ] + + + + Convergence criterion reached: Energy variation (1.34e-10) is lower than threshold (1.00e-09) + +potential convergence has been achieved. stopping ... + +[ 0 15 15 22 ] common_prototypes1.h: +final total energy from eig sum = -343.84786143 Ha + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 + +[kpt 0 15 0] -18.8650 [2.000] -18.2888 [2.000] -18.2465 [2.000] -18.2459 [2.000] -17.4405 [2.000] +[kpt 0 15 1] -17.4108 [2.000] -17.3179 [2.000] -17.3059 [2.000] -17.2755 [2.000] -16.2872 [2.000] +[kpt 0 15 2] -16.2847 [2.000] -16.2230 [2.000] -15.4677 [2.000] -15.4634 [2.000] -15.4333 [2.000] +[kpt 0 15 3] -15.3850 [2.000] -14.3111 [2.000] -14.1732 [2.000] -14.1650 [2.000] -14.1574 [2.000] +[kpt 0 15 4] -14.0462 [2.000] -13.7769 [2.000] -13.7037 [2.000] -13.6744 [2.000] -13.6085 [2.000] +[kpt 0 15 5] -12.2569 [2.000] -12.2344 [2.000] -12.1860 [2.000] -12.1715 [2.000] -12.1149 [2.000] +[kpt 0 15 6] -12.0423 [2.000] -11.9698 [2.000] -11.9545 [2.000] -10.9456 [2.000] -10.9264 [2.000] +[kpt 0 15 7] -10.9045 [2.000] -10.0354 [2.000] -9.9864 [2.000] -9.9287 [2.000] -9.9130 [2.000] +[kpt 0 15 8] -9.8187 [2.000] -9.7374 [2.000] -9.7072 [2.000] -9.6005 [2.000] -9.4442 [2.000] +[kpt 0 15 9] -8.2487 [2.000] -8.2130 [2.000] -8.1961 [2.000] -8.1150 [2.000] -7.5423 [2.000] +[kpt 0 15 10] -7.4905 [2.000] -7.4636 [2.000] -7.4421 [2.000] -7.4010 [2.000] -7.2263 [2.000] +[kpt 0 15 11] -7.1480 [2.000] -7.1414 [2.000] -6.9298 [2.000] -6.5710 [2.000] -6.5668 [2.000] +[kpt 0 15 12] -6.5545 [2.000] -5.9195 [2.000] -5.8804 [2.000] -5.8462 [2.000] -5.8189 [2.000] +[kpt 0 15 13] -5.7138 [2.000] -5.6665 [2.000] -5.6647 [2.000] -5.6115 [2.000] -5.5449 [2.000] +[kpt 0 15 14] -5.3808 [2.000] -5.3464 [2.000] -5.3403 [2.000] -5.3001 [2.000] -5.2777 [2.000] +[kpt 0 15 15] -4.9964 [2.000] -4.9612 [2.000] -4.9335 [2.000] -4.8867 [2.000] -4.7719 [2.000] +[kpt 0 15 16] -4.7078 [2.000] -4.6824 [2.000] -4.6428 [2.000] -4.6398 [2.000] -4.5849 [2.000] +[kpt 0 15 17] -4.2482 [2.000] -4.2106 [2.000] -4.1997 [2.000] -4.1194 [2.000] -3.6590 [2.000] +[kpt 0 15 18] -3.4781 [2.000] -3.2070 [2.000] -3.1956 [2.000] -3.1858 [2.000] -3.1572 [2.000] +[kpt 0 15 19] -3.1354 [2.000] -3.1150 [2.000] -3.1126 [2.000] -3.0425 [2.000] -2.8826 [2.000] +[kpt 0 15 20] -2.8770 [2.000] -2.8417 [2.000] -2.8212 [2.000] -2.7829 [2.000] -2.7458 [2.000] +[kpt 0 15 21] -2.6676 [2.000] -2.0390 [2.000] -1.6818 [2.000] -1.5746 [2.000] -1.3721 [2.000] +[kpt 0 15 22] -1.3490 [2.000] -1.2053 [2.000] -0.7341 [2.000] -0.7257 [2.000] -0.6222 [2.000] +[kpt 0 15 23] -0.3448 [2.000] -0.2135 [2.000] -0.1143 [2.000] -0.0541 [2.000] 0.3727 [2.000] +[kpt 0 15 24] 1.1997 [0.000] 1.5261 [0.000] 1.6551 [0.000] 2.6976 [0.000] 2.9948 [0.000] +[kpt 0 15 25] 3.2902 [0.000] 3.3263 [0.000] 3.4281 [0.000] 3.5313 [0.000] 3.6261 [0.000] +[kpt 0 15 26] 3.6711 [0.000] 3.6931 [0.000] 3.8848 [0.000] 4.3374 [0.000] 4.3812 [0.000] +[kpt 0 15 27] 4.9866 [0.000] 5.1547 [0.000] 5.3248 [0.000] + + + +Total charge in supercell = 239.99771497 + volume and energy per atom = 14.40355395 -155.94293945 eV + + Vdd took 0.000169 seconds +WriteRestart: Restart file Waves/wave.out opened... +WriteData: total size of each of the 16 files = 2.4 Mb +WriteData: writing took 0.0 seconds, writing speed 89.164 Mbps +WriteRestart: writing took 0.0 seconds + + + + IONIC POSITIONS [a0] AND FORCES [Ha/a0] + Charge analysis using: Voronoi Deformation Density + +@ION Ion Species X Y Z Charge FX FY FZ Movable +@ION 1 C 15.3293000 12.9600000 1.2070000 0.006 -0.0015392 0.0000139 -0.0019786 1 1 1 +@ION 2 C 17.5363000 12.9600000 17.7857000 0.001 0.0051174 0.0000354 0.0012191 1 1 1 +@ION 3 C 13.7313000 15.1732000 1.2251000 -0.008 -0.0020602 -0.0016213 0.0005349 1 1 1 +@ION 4 C 14.4083000 17.2893000 17.8251000 -0.001 0.0009911 0.0043216 0.0021184 1 1 1 +@ION 5 C 11.1292000 14.3262000 1.2527000 0.002 0.0008341 0.0047135 -0.0021493 1 1 1 +@ION 6 C 9.3055000 15.6378000 17.8881000 -0.003 -0.0023680 -0.0015806 0.0059577 1 1 1 +@ION 7 C 11.1292000 11.5939000 1.2527000 0.002 0.0008716 -0.0047453 -0.0021712 1 1 1 +@ION 8 C 9.3055000 10.2823000 17.8881000 -0.002 -0.0023417 0.0015589 0.0059621 1 1 1 +@ION 9 C 13.7313000 10.7469000 1.2251000 -0.004 -0.0020956 0.0016172 0.0005063 1 1 1 +@ION 10 C 14.4083000 8.6308000 17.8251000 -0.002 0.0009599 -0.0043336 0.0021271 1 1 1 +@ION 11 C 0.2386000 15.1636000 16.3387000 0.004 0.0053859 -0.0028681 0.0003414 1 1 1 +@ION 12 C 16.7171000 17.2920000 16.3627000 -0.001 -0.0031402 0.0049903 0.0009475 1 1 1 +@ION 13 C 0.2386000 10.7565000 16.3387000 -0.000 0.0054020 0.0028323 0.0003900 1 1 1 +@ION 14 C 16.7170000 8.6281000 16.3627000 0.000 -0.0031185 -0.0050010 0.0009153 1 1 1 +@ION 15 C 1.3641000 14.3200000 13.9962000 0.000 0.0013460 0.0024735 0.0053785 1 1 1 +@ION 16 C 0.9522000 15.6335000 11.7652000 0.001 -0.0010464 0.0026131 0.0004138 1 1 1 +@ION 17 C 1.3641000 11.6000000 13.9962000 0.002 0.0013411 -0.0023980 0.0053267 1 1 1 +@ION 18 C 0.9522000 10.2865000 11.7652000 0.001 -0.0010123 -0.0025970 0.0004013 1 1 1 +@ION 19 C 12.5141000 0.6398000 16.4036000 0.007 0.0056823 0.0018338 0.0003607 1 1 1 +@ION 20 C 10.0138000 17.8435000 16.4390000 0.004 -0.0035064 0.0038149 -0.0011473 1 1 1 +@ION 21 C 16.2562000 0.6408000 14.0355000 0.001 -0.0076840 0.0056088 0.0054461 1 1 1 +@ION 22 C 17.3583000 17.8445000 11.7869000 -0.006 0.0028746 0.0023378 -0.0041311 1 1 1 +@ION 23 C 13.6568000 1.4834000 14.0698000 0.003 0.0090742 -0.0139614 0.0040252 1 1 1 +@ION 24 C 12.2629000 1.4836000 11.8500000 0.004 -0.0090306 -0.0139046 -0.0040527 1 1 1 +@ION 25 C 7.4102000 14.2728000 16.4751000 0.002 -0.0009179 0.0054697 0.0019707 1 1 1 +@ION 26 C 7.4102000 11.6472000 16.4751000 0.000 -0.0008977 -0.0054513 0.0019491 1 1 1 +@ION 27 C 8.5614000 17.8446000 14.1329000 -0.005 -0.0028114 0.0023135 0.0041764 1 1 1 +@ION 28 C 9.6634000 0.6411000 11.8843000 -0.001 0.0076939 0.0056086 -0.0054475 1 1 1 +@ION 29 C 6.9677000 15.6335000 14.1547000 0.001 0.0009884 0.0025759 -0.0005043 1 1 1 +@ION 30 C 6.5558000 14.3200000 11.9237000 -0.000 -0.0013241 0.0024332 -0.0053437 1 1 1 +@ION 31 C 10.0138000 8.0765000 16.4390000 0.000 -0.0035352 -0.0037986 -0.0011311 1 1 1 +@ION 32 C 12.5141000 7.2802000 16.4036000 0.006 0.0056962 -0.0018110 0.0003984 1 1 1 +@ION 33 C 6.9677000 10.2865000 14.1547000 -0.001 0.0009630 -0.0025476 -0.0004960 1 1 1 +@ION 34 C 6.5558000 11.6000000 11.9237000 0.003 -0.0013087 -0.0024000 -0.0052986 1 1 1 +@ION 35 C 8.5614000 8.0754000 14.1329000 -0.005 -0.0028069 -0.0023707 0.0042233 1 1 1 +@ION 36 C 9.6635000 7.2790000 11.8844000 0.001 0.0076946 -0.0055985 -0.0055096 1 1 1 +@ION 37 C 13.6568000 6.4367000 14.0698000 -0.004 0.0091025 0.0139332 0.0040014 1 1 1 +@ION 38 C 12.2629000 6.4364000 11.8500000 -0.009 -0.0090470 0.0139139 -0.0040280 1 1 1 +@ION 39 C 16.2562000 7.2793000 14.0355000 -0.004 -0.0077250 -0.0056053 0.0054746 1 1 1 +@ION 40 C 17.3583000 8.0755000 11.7869000 -0.006 0.0028769 -0.0024179 -0.0041577 1 1 1 +@ION 41 C 15.9060000 17.8435000 9.4808000 0.005 0.0035119 0.0037597 0.0011746 1 1 1 +@ION 42 C 13.4057000 0.6398000 9.5163000 0.005 -0.0057207 0.0018371 -0.0003850 1 1 1 +@ION 43 C 0.5097000 14.2728000 9.4447000 0.002 0.0009258 0.0054590 -0.0019182 1 1 1 +@ION 44 C 0.5097000 11.6472000 9.4447000 -0.001 0.0009016 -0.0054322 -0.0019035 1 1 1 +@ION 45 C 16.6144000 15.6378000 8.0317000 -0.002 0.0023364 -0.0015827 -0.0059378 1 1 1 +@ION 46 C 14.7907000 14.3262000 6.6672000 0.002 -0.0008032 0.0046758 0.0021750 1 1 1 +@ION 47 C 9.2027000 17.2921000 9.5572000 0.000 0.0031084 0.0049820 -0.0010032 1 1 1 +@ION 48 C 7.6813000 15.1636000 9.5812000 0.001 -0.0054526 -0.0028999 -0.0003441 1 1 1 +@ION 49 C 11.5115000 17.2892000 8.0948000 -0.002 -0.0009277 0.0043229 -0.0021037 1 1 1 +@ION 50 C 12.1885000 15.1732000 6.6948000 -0.006 0.0020331 -0.0016005 -0.0005380 1 1 1 +@ION 51 C 7.6813000 10.7564000 9.5812000 0.000 -0.0054745 0.0029058 -0.0003597 1 1 1 +@ION 52 C 9.2027000 8.6279000 9.5572000 0.001 0.0031392 -0.0050002 -0.0009641 1 1 1 +@ION 53 C 8.3836000 12.9600000 8.1343000 0.006 -0.0051651 0.0000079 -0.0012063 1 1 1 +@ION 54 C 10.5906000 12.9600000 6.7129000 0.000 0.0016102 -0.0000171 0.0019090 1 1 1 +@ION 55 C 13.4057000 7.2802000 9.5163000 0.004 -0.0057232 -0.0018160 -0.0004157 1 1 1 +@ION 56 C 15.9060000 8.0765000 9.4808000 0.001 0.0035238 -0.0037416 0.0011452 1 1 1 +@ION 57 C 11.5115000 8.6308000 8.0948000 -0.006 -0.0009260 -0.0043059 -0.0021203 1 1 1 +@ION 58 C 12.1885000 10.7468000 6.6948000 -0.002 0.0020847 0.0016211 -0.0004884 1 1 1 +@ION 59 C 16.6144000 10.2823000 8.0317000 0.000 0.0023024 0.0015591 -0.0059342 1 1 1 +@ION 60 C 14.7907000 11.5939000 6.6672000 0.004 -0.0008629 -0.0047358 0.0021993 1 1 1 + + mean FX = 0.00334577 Ha/a0 + mean FY = 0.00387145 Ha/a0 + mean FZ = 0.00243897 Ha/a0 + + max FX = 0.00910250 Ha/a0 (ion 37) + max FY = 0.01396141 Ha/a0 (ion 23) + max FZ = 0.00596214 Ha/a0 (ion 8) + max F[x,y,z] = 0.01396141 Ha/a0 + max |F| = 0.01713081 Ha/a0 (ion 23) + +WriteRestart: Restart file Waves/wave.out opened... +WriteData: total size of each of the 16 files = 2.4 Mb +WriteData: writing took 0.0 seconds, writing speed 88.611 Mbps +WriteRestart: writing took 0.0 seconds + + +--------TIMING INFORMATION FOR Processor owned the most atoms---------------- + Total time Per SCF/step + +1-TOTAL 22.81 1.52 +----------------------------------------------------------------------------- + 1-TOTAL: Init 2.23 0.15 + 1-TOTAL: run 20.57 1.37 + --------------------------------------------------------------------------- + 1-TOTAL: run: Force 0.44 0.03 + 1-TOTAL: run: Scf steps 19.77 1.32 + +2-Force 0.44 0.03 +----------------------------------------------------------------------------- + 2-Force: core correction 0.06 0.00 + 2-Force: corrections 0.11 0.01 + 2-Force: ion-ion 0.00 0.00 + 2-Force: local 0.13 0.01 + 2-Force: non-local 0.15 0.01 + 2-Force: non-local-betaxpsi 0.08 0.01 + 2-Force: non-local-nlforce_par_Q 0.02 0.00 + 2-Force: non-local-partial gamma 0.00 0.00 + 2-Force: non-local-veff grad 0.00 0.00 + +2-Init 2.23 0.15 +----------------------------------------------------------------------------- + 2-Init: KpointClass 0.36 0.02 + 2-Init: LcaoGetPsi 0.10 0.01 + 2-Init: LcaoGetRho 0.07 0.00 + 2-Init: ReinitIonicPotentials 0.75 0.05 + 2-Init: betaxpsi 0.07 0.00 + 2-Init: exchange/correlation 0.03 0.00 + 2-Init: hartree 0.01 0.00 + 2-Init: normalization 0.00 0.00 + 2-Init: qfunct 0.03 0.00 + 2-Init: radial potentials 0.30 0.02 + 2-Init: subdiag 0.26 0.02 + 2-Init: weights 0.01 0.00 + +2-Scf steps 19.77 1.32 +----------------------------------------------------------------------------- + 2-Scf steps: Davidson 16.11 1.07 + 2-Scf steps: GetNewRho 2.30 0.15 + 2-Scf steps: Hartree 0.30 0.02 + 2-Scf steps: MixRho 0.11 0.01 + 2-Scf steps: exchange/correlation 0.33 0.02 + +3-ReinitIonicPotentials 0.75 0.05 +----------------------------------------------------------------------------- + 3-ReinitIonicPotentials: GetNlop 0.01 0.00 + 3-ReinitIonicPotentials: GetWeight 0.19 0.01 + 3-ReinitIonicPotentials: get_QI 0.07 0.00 + 3-ReinitIonicPotentials: get_qqq 0.31 0.02 + 3-ReinitIonicPotentials: init_nuc 0.17 0.01 + +4-Diagonalization 0.25 0.02 +----------------------------------------------------------------------------- + 4-Diagonalization: ELPA/PDSYGVX/PZHEGVX 0.01 0.00 + 4-Diagonalization: Hpsi 0.15 0.01 + 4-Diagonalization: MPI_Bcast 0.00 0.00 + 4-Diagonalization: Update orbitals 0.03 0.00 + --------------------------------------------------------------------------- + 4-Diagonalization: Update orbitals: gather 0.00 0.00 + 4-Diagonalization: Update orbitals: gemm 0.03 0.00 + 4-Diagonalization: matrix 0.03 0.00 + --------------------------------------------------------------------------- + 4-Diagonalization: matrix: Allreduce 0.00 0.00 + 4-Diagonalization: matrix: Gemm 0.03 0.00 + +5-Functional 0.35 0.02 +----------------------------------------------------------------------------- + 5-Functional: apply gradient 0.06 0.00 + 5-Functional: apply laplacian 0.01 0.00 + 5-Functional: libxc 0.15 0.01 + 5-Functional: vxc 0.35 0.02 + 5-Functional: vxc grad 0.22 0.01 + 5-Functional: vxc local 0.05 0.00 + 5-Functional: vxc nonlocal 0.00 0.00 + +6-Davidson 16.11 1.07 +----------------------------------------------------------------------------- + 6-Davidson: Betaxpsi 1.67 0.11 + 6-Davidson: apply hamiltonian 3.50 0.23 + 6-Davidson: diagonalization 0.87 0.06 + 6-Davidson: generate residuals 0.75 0.05 + 6-Davidson: matrix setup/reduce 1.55 0.10 + 6-Davidson: normalization 1.35 0.09 + 6-Davidson: precondition 5.94 0.40 + 6-Davidson: refresh h_psi and s_psi 0.05 0.00 + 6-Davidson: reset hr,sr,vr 0.00 0.00 + 6-Davidson: rotate orbitals 0.32 0.02 + +AppNls 1.95 0.13 +----------------------------------------------------------------------------- + AppNls: data_rearrange 0.01 0.00 + --------------------------------------------------------------------------- + AppNls: data_rearrange: alloc and zeros 0.00 0.00 + AppNls: data_rearrange: dnm 0.00 0.00 + AppNls: data_rearrange: sint 0.01 0.00 + AppNls: ns 0.86 0.06 + AppNls: ns_work 0.01 0.00 + AppNls: nv 0.92 0.06 + AppNls: nv_work 0.01 0.00 + +App_gradient 0.12 0.01 + +Compute Hpsi 0.15 0.01 +----------------------------------------------------------------------------- + Compute Hpsi: AppNls 0.07 0.00 + Compute Hpsi: Threaded Apply H 0.08 0.01 + +GlobalSums 0.16 0.01 + +Init 1.87 0.12 + +Init Voronoi 0.09 0.01 + +Mix rho 0.11 0.01 +----------------------------------------------------------------------------- + Mix rho: Broyden 0.11 0.01 + +Orbital 0.00 0.00 +----------------------------------------------------------------------------- + Orbital: phase and set 0.00 0.00 + Orbital: proj cal 0.00 0.00 + +VhPfft 0.14 0.01 + +Weight 0.01 0.00 +----------------------------------------------------------------------------- + Weight: bcast 0.00 0.00 + Weight: phase and set 0.00 0.00 + Weight: proj cal 0.00 0.00 + +radial beta 0.03 0.00 + +weight fft_forward 0.00 0.00 + +weight fft_nldim 0.00 0.00 + +weight fold 0.00 0.00 + + +------------------------- TIMING INFORMATION FOR THREADS ------------------- + + Min Max Avg +GlobalSums 3.62 3.62 3.62 +----------------------------------------------------------------------------- diff --git a/tests/RMG/CO_ccECP/input b/tests/RMG/CO_ccECP/input index ad483b0d1..5f2bec4fc 100644 --- a/tests/RMG/CO_ccECP/input +++ b/tests/RMG/CO_ccECP/input @@ -12,7 +12,7 @@ occupations_type = "Fixed" renormalize_forces = "false" #write_pseudopotential_plots = "true" -test_energy="-21.70728982" +test_energy="-21.70720978" #verbose="true" diff --git a/tests/RMG/CO_ccECP/input.00.log b/tests/RMG/CO_ccECP/input.00.log index fea833e59..c2c75727c 100644 --- a/tests/RMG/CO_ccECP/input.00.log +++ b/tests/RMG/CO_ccECP/input.00.log @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: 5.5.0-develop-221f9f12 -Build Date: May 6 2024 12:58:47 -Start time: Mon May 6 15:39:58 2024 +Code Revision: 6.1.0-develop-97c024da +Build Date: Jun 20 2024 17:43:18 +Start time: Thu Jun 20 17:47:19 2024 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -84,11 +84,14 @@ SCF Cycle Settings Hartree Solver: PFFT Interpolation type: FFT +Adaptive Interpolation + On: cmix 1.868516679 + Finite Difference parameters Kohn Sham FD Order: 8 Force Gradient Order: FFT Adaptive Finite Differencing: On - Adaptive CFAC: 0.429686703 + Adaptive CFAC: 0.469822129 Subspace Diagonalization Options Frequency: every 1 SCF step(s) @@ -158,302 +161,302 @@ Diagonalization using lapack for step=0 count=1 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 -1 0] -31.3487 [2.000] -15.9398 [2.000] -13.3844 [2.000] -13.3844 [2.000] -10.1943 [2.000] -[kpt 0 -1 1] -3.3524 [0.000] -3.3524 [0.000] -0.0807 [0.000] 14.9628 [0.000] +[kpt 0 -1 0] -31.3486 [2.000] -15.9396 [2.000] -13.3841 [2.000] -13.3841 [2.000] -10.1941 [2.000] +[kpt 0 -1 1] -3.3522 [0.000] -3.3522 [0.000] -0.0807 [0.000] 14.9633 [0.000] Davidson converged in 6 steps -FERMI ENERGY = -10.74749836 eV -@@ EIGENVALUE SUM = -6.483735 Ha +FERMI ENERGY = -10.74741284 eV +@@ EIGENVALUE SUM = -6.483646 Ha @@ ION_ION = -41.489781 Ha @@ ELECTROSTATIC = 24.769153 Ha @@ VXC = -6.350017 Ha @@ EXC = -4.893561 Ha -@@ TOTAL ENERGY = -21.747907 Ha +@@ TOTAL ENERGY = -21.747818 Ha @@ estimated error = **************** Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -6.150069e-06 - minimum charge density with core charge added is -6.150069e-06 + charge density is NEGATIVE after interpolation, minimum is -6.148065e-06 + minimum charge density with core charge added is -6.148065e-06 WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 6.8 Mb -WriteData: writing took 0.1 seconds, writing speed 70.902 Mbps +WriteData: writing took 0.1 seconds, writing speed 72.505 Mbps WriteRestart: writing took 0.1 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -32.7044 [2.000] -16.6356 [2.000] -14.0641 [2.000] -14.0641 [2.000] -10.7475 [2.000] -[kpt 0 0 1] -3.4691 [0.000] -3.4691 [0.000] -0.2507 [0.000] 1.6047 [0.000] +[kpt 0 0 0] -32.7043 [2.000] -16.6353 [2.000] -14.0637 [2.000] -14.0637 [2.000] -10.7474 [2.000] +[kpt 0 0 1] -3.4689 [0.000] -3.4689 [0.000] -0.2507 [0.000] 1.6053 [0.000] Total charge in supercell = 10.00000000 - quench: [md: 0/100 scf: 0/30 step time: 2.38 scf time: 2.57 secs RMS[dV]: ******** ] + quench: [md: 0/100 scf: 0/30 step time: 3.18 scf time: 3.36 secs RMS[dV]: ******** ] -average potential = 5.18e-17 +average potential = 9.67e-17 Davidson converged in 5 steps -FERMI ENERGY = -8.94098043 eV -@@ EIGENVALUE SUM = -5.159886 Ha +FERMI ENERGY = -8.94089651 eV +@@ EIGENVALUE SUM = -5.159937 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.374164 Ha -@@ VXC = -6.689937 Ha -@@ EXC = -5.155369 Ha -@@ TOTAL ENERGY = -21.740934 Ha +@@ ELECTROSTATIC = 23.374315 Ha +@@ VXC = -6.689874 Ha +@@ EXC = -5.155317 Ha +@@ TOTAL ENERGY = -21.740846 Ha @@ estimated error = 1.22e-01 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -4.125210e-06 - minimum charge density with core charge added is -4.125210e-06 - quench: [md: 0/100 scf: 1/30 step time: 2.12 scf time: 4.69 secs RMS[dV]: 1.53e-02 ] + charge density is NEGATIVE after interpolation, minimum is -4.125639e-06 + minimum charge density with core charge added is -4.125639e-06 + quench: [md: 0/100 scf: 1/30 step time: 3.10 scf time: 6.46 secs RMS[dV]: 1.53e-02 ] -average potential = 4.25e-17 +average potential = 1.18e-16 Davidson converged in 3 steps -FERMI ENERGY = -8.55100632 eV -@@ EIGENVALUE SUM = -5.602948 Ha +FERMI ENERGY = -8.55090253 eV +@@ EIGENVALUE SUM = -5.602918 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.872842 Ha -@@ VXC = -6.580654 Ha -@@ EXC = -5.071317 Ha -@@ TOTAL ENERGY = -21.710549 Ha +@@ ELECTROSTATIC = 23.872901 Ha +@@ VXC = -6.580611 Ha +@@ EXC = -5.071280 Ha +@@ TOTAL ENERGY = -21.710468 Ha @@ estimated error = 1.65e-01 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -2.253434e-06 - minimum charge density with core charge added is -2.253434e-06 - quench: [md: 0/100 scf: 2/30 step time: 2.11 scf time: 6.80 secs RMS[dV]: 1.81e-02 ] + charge density is NEGATIVE after interpolation, minimum is -2.254069e-06 + minimum charge density with core charge added is -2.254069e-06 + quench: [md: 0/100 scf: 2/30 step time: 3.03 scf time: 9.49 secs RMS[dV]: 1.81e-02 ] -average potential = 4.47e-17 +average potential = 7.68e-17 Davidson converged in 1 steps -FERMI ENERGY = -8.91666763 eV -@@ EIGENVALUE SUM = -5.582264 Ha +FERMI ENERGY = -8.91659389 eV +@@ EIGENVALUE SUM = -5.582259 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.855015 Ha -@@ VXC = -6.582118 Ha -@@ EXC = -5.072370 Ha -@@ TOTAL ENERGY = -21.707282 Ha +@@ ELECTROSTATIC = 23.855100 Ha +@@ VXC = -6.582062 Ha +@@ EXC = -5.072323 Ha +@@ TOTAL ENERGY = -21.707201 Ha @@ estimated error = 1.42e-02 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -6.176437e-07 - minimum charge density with core charge added is -6.176437e-07 - quench: [md: 0/100 scf: 3/30 step time: 1.94 scf time: 8.75 secs RMS[dV]: 7.82e-03 ] + charge density is NEGATIVE after interpolation, minimum is -6.174610e-07 + minimum charge density with core charge added is -6.174610e-07 + quench: [md: 0/100 scf: 3/30 step time: 2.78 scf time: 12.27 secs RMS[dV]: 7.82e-03 ] -average potential = 1.21e-17 +average potential = 1.11e-16 Davidson converged in 2 steps -FERMI ENERGY = -8.93543764 eV -@@ EIGENVALUE SUM = -5.560479 Ha +FERMI ENERGY = -8.93540352 eV +@@ EIGENVALUE SUM = -5.560475 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.831947 Ha -@@ VXC = -6.587636 Ha -@@ EXC = -5.076605 Ha -@@ TOTAL ENERGY = -21.707282 Ha +@@ ELECTROSTATIC = 23.832032 Ha +@@ VXC = -6.587578 Ha +@@ EXC = -5.076556 Ha +@@ TOTAL ENERGY = -21.707202 Ha @@ estimated error = 3.94e-04 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -5.885554e-08 - minimum charge density with core charge added is -5.885554e-08 - quench: [md: 0/100 scf: 4/30 step time: 2.08 scf time: 10.83 secs RMS[dV]: 3.59e-03 ] + charge density is NEGATIVE after interpolation, minimum is -5.875037e-08 + minimum charge density with core charge added is -5.875037e-08 + quench: [md: 0/100 scf: 4/30 step time: 2.99 scf time: 15.27 secs RMS[dV]: 3.59e-03 ] -average potential = -1.36e-16 +average potential = -8.07e-17 Davidson incomplete convergence steps = 8 -FERMI ENERGY = -8.91771002 eV -@@ EIGENVALUE SUM = -5.556731 Ha +FERMI ENERGY = -8.91765135 eV +@@ EIGENVALUE SUM = -5.556725 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.828011 Ha -@@ VXC = -6.588408 Ha -@@ EXC = -5.077198 Ha -@@ TOTAL ENERGY = -21.707291 Ha +@@ ELECTROSTATIC = 23.828094 Ha +@@ VXC = -6.588352 Ha +@@ EXC = -5.077151 Ha +@@ TOTAL ENERGY = -21.707211 Ha @@ estimated error = 9.07e-06 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.532652e-08 - minimum charge density with core charge added is -1.532652e-08 + charge density is NEGATIVE after interpolation, minimum is -1.536272e-08 + minimum charge density with core charge added is -1.536272e-08 WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 6.1 Mb -WriteData: writing took 0.1 seconds, writing speed 64.381 Mbps +WriteData: writing took 0.1 seconds, writing speed 65.418 Mbps WriteRestart: writing took 0.1 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 5 0] -29.3711 [2.000] -13.9848 [2.000] -11.6647 [2.000] -11.6647 [2.000] -8.9177 [2.000] -[kpt 0 5 1] -1.8076 [0.000] -1.8076 [0.000] -0.2306 [0.000] 1.1857 [0.000] +[kpt 0 5 0] -29.3713 [2.000] -13.9849 [2.000] -11.6647 [2.000] -11.6647 [2.000] -8.9177 [2.000] +[kpt 0 5 1] -1.8075 [0.000] -1.8075 [0.000] -0.2306 [0.000] 1.1858 [0.000] Total charge in supercell = 10.00000000 - quench: [md: 0/100 scf: 5/30 step time: 2.37 scf time: 13.30 secs RMS[dV]: 2.16e-03 ] + quench: [md: 0/100 scf: 5/30 step time: 3.19 scf time: 18.56 secs RMS[dV]: 2.16e-03 ] -average potential = 3.62e-17 +average potential = -9.11e-17 Davidson converged in 1 steps -FERMI ENERGY = -8.91819152 eV -@@ EIGENVALUE SUM = -5.556293 Ha +FERMI ENERGY = -8.91812700 eV +@@ EIGENVALUE SUM = -5.556286 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.827552 Ha -@@ VXC = -6.588494 Ha -@@ EXC = -5.077261 Ha -@@ TOTAL ENERGY = -21.707290 Ha -@@ estimated error = 4.08e-06 Ha +@@ ELECTROSTATIC = 23.827633 Ha +@@ VXC = -6.588438 Ha +@@ EXC = -5.077214 Ha +@@ TOTAL ENERGY = -21.707210 Ha +@@ estimated error = 4.09e-06 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 6/30 step time: 1.95 scf time: 15.25 secs RMS[dV]: 9.99e-04 ] + quench: [md: 0/100 scf: 6/30 step time: 2.92 scf time: 21.48 secs RMS[dV]: 9.96e-04 ] -average potential = 1.91e-16 +average potential = 3.47e-17 Davidson converged in 2 steps -FERMI ENERGY = -8.91838906 eV -@@ EIGENVALUE SUM = -5.555997 Ha +FERMI ENERGY = -8.91832222 eV +@@ EIGENVALUE SUM = -5.555984 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.827244 Ha -@@ VXC = -6.588533 Ha -@@ EXC = -5.077289 Ha -@@ TOTAL ENERGY = -21.707290 Ha -@@ estimated error = 6.92e-07 Ha +@@ ELECTROSTATIC = 23.827319 Ha +@@ VXC = -6.588478 Ha +@@ EXC = -5.077242 Ha +@@ TOTAL ENERGY = -21.707210 Ha +@@ estimated error = 7.00e-07 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 7/30 step time: 2.00 scf time: 17.25 secs RMS[dV]: 1.50e-03 ] + quench: [md: 0/100 scf: 7/30 step time: 3.01 scf time: 24.49 secs RMS[dV]: 1.51e-03 ] -average potential = 1.24e-16 +average potential = 5.42e-17 Davidson converged in 5 steps -FERMI ENERGY = -8.91833594 eV -@@ EIGENVALUE SUM = -5.555918 Ha +FERMI ENERGY = -8.91827512 eV +@@ EIGENVALUE SUM = -5.555908 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.827161 Ha -@@ VXC = -6.588547 Ha -@@ EXC = -5.077299 Ha -@@ TOTAL ENERGY = -21.707290 Ha -@@ estimated error = 9.45e-09 Ha +@@ ELECTROSTATIC = 23.827241 Ha +@@ VXC = -6.588491 Ha +@@ EXC = -5.077252 Ha +@@ TOTAL ENERGY = -21.707210 Ha +@@ estimated error = 9.63e-09 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 8/30 step time: 2.27 scf time: 19.52 secs RMS[dV]: 2.56e-04 ] + quench: [md: 0/100 scf: 8/30 step time: 3.14 scf time: 27.63 secs RMS[dV]: 2.54e-04 ] -average potential = 1.33e-16 +average potential = -7.37e-17 Davidson converged in 1 steps -FERMI ENERGY = -8.91829152 eV -@@ EIGENVALUE SUM = -5.555957 Ha +FERMI ENERGY = -8.91822888 eV +@@ EIGENVALUE SUM = -5.555947 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.827203 Ha -@@ VXC = -6.588535 Ha -@@ EXC = -5.077290 Ha -@@ TOTAL ENERGY = -21.707290 Ha -@@ estimated error = 1.35e-08 Ha +@@ ELECTROSTATIC = 23.827282 Ha +@@ VXC = -6.588479 Ha +@@ EXC = -5.077243 Ha +@@ TOTAL ENERGY = -21.707210 Ha +@@ estimated error = 1.33e-08 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 9/30 step time: 1.99 scf time: 21.51 secs RMS[dV]: 8.82e-05 ] + quench: [md: 0/100 scf: 9/30 step time: 2.88 scf time: 30.51 secs RMS[dV]: 8.95e-05 ] -average potential = 1.74e-16 +average potential = -2.93e-16 Davidson converged in 4 steps -FERMI ENERGY = -8.91826023 eV -@@ EIGENVALUE SUM = -5.555950 Ha +FERMI ENERGY = -8.91819737 eV +@@ EIGENVALUE SUM = -5.555940 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.827197 Ha -@@ VXC = -6.588532 Ha -@@ EXC = -5.077288 Ha -@@ TOTAL ENERGY = -21.707290 Ha -@@ estimated error = 5.77e-10 Ha +@@ ELECTROSTATIC = 23.827276 Ha +@@ VXC = -6.588477 Ha +@@ EXC = -5.077241 Ha +@@ TOTAL ENERGY = -21.707210 Ha +@@ estimated error = 5.68e-10 Ha Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 5.8 Mb -WriteData: writing took 0.1 seconds, writing speed 61.458 Mbps -WriteRestart: writing took 0.2 seconds +WriteData: writing took 0.1 seconds, writing speed 62.478 Mbps +WriteRestart: writing took 0.1 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 10 0] -29.3682 [2.000] -13.9835 [2.000] -11.6613 [2.000] -11.6613 [2.000] -8.9183 [2.000] -[kpt 0 10 1] -1.8077 [0.000] -1.8077 [0.000] -0.2067 [0.000] 1.1922 [0.000] +[kpt 0 10 0] -29.3683 [2.000] -13.9835 [2.000] -11.6612 [2.000] -11.6612 [2.000] -8.9182 [2.000] +[kpt 0 10 1] -1.8076 [0.000] -1.8076 [0.000] -0.2067 [0.000] 1.1922 [0.000] Total charge in supercell = 10.00000000 - quench: [md: 0/100 scf: 10/30 step time: 2.09 scf time: 23.77 secs RMS[dV]: 2.59e-04 ] + quench: [md: 0/100 scf: 10/30 step time: 3.04 scf time: 33.65 secs RMS[dV]: 2.59e-04 ] -average potential = 3.84e-17 +average potential = -2.92e-16 Davidson converged in 1 steps -FERMI ENERGY = -8.91827688 eV -@@ EIGENVALUE SUM = -5.555950 Ha +FERMI ENERGY = -8.91821410 eV +@@ EIGENVALUE SUM = -5.555939 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.827196 Ha -@@ VXC = -6.588534 Ha -@@ EXC = -5.077289 Ha -@@ TOTAL ENERGY = -21.707290 Ha -@@ estimated error = 3.53e-10 Ha +@@ ELECTROSTATIC = 23.827275 Ha +@@ VXC = -6.588478 Ha +@@ EXC = -5.077242 Ha +@@ TOTAL ENERGY = -21.707210 Ha +@@ estimated error = 3.55e-10 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 11/30 step time: 2.00 scf time: 25.77 secs RMS[dV]: 7.74e-06 ] + quench: [md: 0/100 scf: 11/30 step time: 2.93 scf time: 36.58 secs RMS[dV]: 7.92e-06 ] -average potential = 1.14e-16 +average potential = 3.11e-16 Davidson converged in 4 steps -FERMI ENERGY = -8.91827691 eV -@@ EIGENVALUE SUM = -5.555949 Ha +FERMI ENERGY = -8.91821426 eV +@@ EIGENVALUE SUM = -5.555939 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.827196 Ha -@@ VXC = -6.588534 Ha -@@ EXC = -5.077289 Ha -@@ TOTAL ENERGY = -21.707290 Ha -@@ estimated error = 9.47e-12 Ha +@@ ELECTROSTATIC = 23.827274 Ha +@@ VXC = -6.588478 Ha +@@ EXC = -5.077242 Ha +@@ TOTAL ENERGY = -21.707210 Ha +@@ estimated error = 9.50e-12 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 12/30 step time: 2.13 scf time: 27.90 secs RMS[dV]: 3.21e-05 ] + quench: [md: 0/100 scf: 12/30 step time: 3.04 scf time: 39.62 secs RMS[dV]: 3.21e-05 ] -average potential = 5.68e-17 +average potential = 2.19e-16 Davidson converged in 1 steps -FERMI ENERGY = -8.91827592 eV -@@ EIGENVALUE SUM = -5.555950 Ha +FERMI ENERGY = -8.91821321 eV +@@ EIGENVALUE SUM = -5.555939 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.827196 Ha -@@ VXC = -6.588534 Ha -@@ EXC = -5.077289 Ha -@@ TOTAL ENERGY = -21.707290 Ha +@@ ELECTROSTATIC = 23.827275 Ha +@@ VXC = -6.588478 Ha +@@ EXC = -5.077242 Ha +@@ TOTAL ENERGY = -21.707210 Ha @@ estimated error = 3.39e-12 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 13/30 step time: 2.41 scf time: 30.31 secs RMS[dV]: 2.26e-05 ] + quench: [md: 0/100 scf: 13/30 step time: 3.28 scf time: 42.90 secs RMS[dV]: 2.23e-05 ] - Convergence criterion reached: Energy variation (7.91e-15) is lower than threshold (1.00e-14) + Convergence criterion reached: Energy variation (6.99e-15) is lower than threshold (1.00e-14) potential convergence has been achieved. stopping ... -[ 0 14 14 79 ] common_prototypes1.h: -final total energy from eig sum = -21.70728982 Ha +[ 0 14 14 88 ] common_prototypes1.h: +final total energy from eig sum = -21.70720978 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 14 0] -29.3682 [2.000] -13.9835 [2.000] -11.6613 [2.000] -11.6613 [2.000] -8.9183 [2.000] -[kpt 0 14 1] -1.8078 [0.000] -1.8078 [0.000] -0.2065 [0.000] 1.1904 [0.000] +[kpt 0 14 0] -29.3683 [2.000] -13.9835 [2.000] -11.6612 [2.000] -11.6612 [2.000] -8.9182 [2.000] +[kpt 0 14 1] -1.8076 [0.000] -1.8076 [0.000] -0.2065 [0.000] 1.1904 [0.000] Total charge in supercell = 10.00000000 - volume and energy per atom = 432.10661840 -295.34270486 eV + volume and energy per atom = 432.10661840 -295.34161586 eV - Vdd took 0.003255 seconds + Vdd took 0.003937 seconds WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 5.7 Mb -WriteData: writing took 0.1 seconds, writing speed 61.404 Mbps +WriteData: writing took 0.1 seconds, writing speed 61.771 Mbps WriteRestart: writing took 0.1 seconds @@ -462,159 +465,159 @@ WriteRestart: writing took 0.1 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 7.9316601 9.0000000 9.0000000 0.069 0.0000729 0.0000000 0.0000000 1 1 1 -@ION 2 O 10.0683399 9.0000000 9.0000000 -0.069 -0.0006069 -0.0000000 -0.0000000 1 1 1 +@ION 1 C 7.9316601 9.0000000 9.0000000 0.069 0.0000675 0.0000000 -0.0000000 1 1 1 +@ION 2 O 10.0683399 9.0000000 9.0000000 -0.069 -0.0006593 0.0000000 -0.0000000 1 1 1 - mean FX = 0.00033990 Ha/a0 + mean FX = 0.00036339 Ha/a0 mean FY = 0.00000000 Ha/a0 mean FZ = 0.00000000 Ha/a0 - max FX = 0.00060694 Ha/a0 (ion 2) - max FY = 0.00000000 Ha/a0 (ion 2) - max FZ = 0.00000000 Ha/a0 (ion 1) - max F[x,y,z] = 0.00060694 Ha/a0 - max |F| = 0.00060694 Ha/a0 (ion 2) + max FX = 0.00065928 Ha/a0 (ion 2) + max FY = 0.00000000 Ha/a0 (ion 1) + max FZ = 0.00000000 Ha/a0 (ion 2) + max F[x,y,z] = 0.00065928 Ha/a0 + max |F| = 0.00065928 Ha/a0 (ion 2) - sum FX = -0.00053407 Ha/a0 - sum FY = -0.00000000 Ha/a0 - sum FZ = 0.00000000 Ha/a0 - Average = 0.00017802 Ha/a0 - sqrt < F^2 > = 0.00024956 Ha/a0 + sum FX = -0.00059178 Ha/a0 + sum FY = 0.00000000 Ha/a0 + sum FZ = -0.00000000 Ha/a0 + Average = 0.00019726 Ha/a0 + sqrt < F^2 > = 0.00027056 Ha/a0 WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 5.7 Mb -WriteData: writing took 0.1 seconds, writing speed 61.058 Mbps -WriteRestart: writing took 0.3 seconds +WriteData: writing took 0.1 seconds, writing speed 62.071 Mbps +WriteRestart: writing took 0.1 seconds --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 81.28 5.81 +1-TOTAL 91.59 6.54 ----------------------------------------------------------------------------- - 1-TOTAL: Init 48.32 3.45 - 1-TOTAL: run 32.96 2.35 + 1-TOTAL: Init 45.33 3.24 + 1-TOTAL: run 46.26 3.30 --------------------------------------------------------------------------- - 1-TOTAL: run: Force 2.14 0.15 - 1-TOTAL: run: Scf steps 29.86 2.13 + 1-TOTAL: run: Force 2.15 0.15 + 1-TOTAL: run: Scf steps 42.53 3.04 -2-Force 2.14 0.15 +2-Force 2.15 0.15 ----------------------------------------------------------------------------- 2-Force: core correction 0.00 0.00 2-Force: corrections 0.50 0.04 2-Force: ion-ion 0.00 0.00 - 2-Force: local 0.96 0.07 - 2-Force: non-local 0.67 0.05 + 2-Force: local 0.94 0.07 + 2-Force: non-local 0.70 0.05 2-Force: non-local-betaxpsi 0.01 0.00 - 2-Force: non-local-nlforce_par_Q 0.42 0.03 + 2-Force: non-local-nlforce_par_Q 0.43 0.03 2-Force: non-local-partial gamma 0.00 0.00 - 2-Force: non-local-veff grad 0.41 0.03 + 2-Force: non-local-veff grad 0.43 0.03 -2-Init 48.32 3.45 +2-Init 45.33 3.24 ----------------------------------------------------------------------------- - 2-Init: KpointClass 0.34 0.02 - 2-Init: LcaoGetPsi 28.91 2.07 + 2-Init: KpointClass 0.36 0.03 + 2-Init: LcaoGetPsi 28.78 2.06 2-Init: LcaoGetRho 0.05 0.00 - 2-Init: ReinitIonicPotentials 0.50 0.04 + 2-Init: ReinitIonicPotentials 0.49 0.03 2-Init: betaxpsi 0.02 0.00 - 2-Init: exchange/correlation 0.59 0.04 - 2-Init: hartree 0.59 0.04 - 2-Init: normalization 0.38 0.03 - 2-Init: radial potentials 10.16 0.73 - 2-Init: subdiag 0.08 0.01 - 2-Init: weights 0.47 0.03 - -2-Scf steps 29.86 2.13 + 2-Init: exchange/correlation 0.61 0.04 + 2-Init: hartree 0.57 0.04 + 2-Init: normalization 0.18 0.01 + 2-Init: radial potentials 10.35 0.74 + 2-Init: subdiag 0.07 0.00 + 2-Init: weights 0.46 0.03 + +2-Scf steps 42.53 3.04 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 4.17 0.30 - 2-Scf steps: GetNewRho 1.64 0.12 - 2-Scf steps: Hartree 10.92 0.78 - 2-Scf steps: MixRho 3.94 0.28 - 2-Scf steps: exchange/correlation 5.80 0.41 + 2-Scf steps: Davidson 4.79 0.34 + 2-Scf steps: GetNewRho 13.52 0.97 + 2-Scf steps: Hartree 11.06 0.79 + 2-Scf steps: MixRho 3.96 0.28 + 2-Scf steps: exchange/correlation 5.85 0.42 -3-ReinitIonicPotentials 0.50 0.04 +3-ReinitIonicPotentials 0.49 0.03 ----------------------------------------------------------------------------- 3-ReinitIonicPotentials: GetNlop 0.01 0.00 - 3-ReinitIonicPotentials: GetWeight 0.37 0.03 + 3-ReinitIonicPotentials: GetWeight 0.35 0.03 3-ReinitIonicPotentials: get_QI 0.00 0.00 3-ReinitIonicPotentials: get_qqq 0.00 0.00 - 3-ReinitIonicPotentials: init_nuc 0.13 0.01 + 3-ReinitIonicPotentials: init_nuc 0.12 0.01 -4-Diagonalization 0.08 0.01 +4-Diagonalization 0.07 0.00 ----------------------------------------------------------------------------- 4-Diagonalization: Eigensolver 0.00 0.00 - 4-Diagonalization: Hpsi 0.06 0.00 + 4-Diagonalization: Hpsi 0.05 0.00 4-Diagonalization: Update orbitals 0.01 0.00 4-Diagonalization: dsygvx/zhegvx/folded 0.00 0.00 4-Diagonalization: lapack 0.00 0.00 4-Diagonalization: matrix setup/reduce 0.01 0.00 -5-Functional 6.21 0.44 +5-Functional 6.26 0.45 ----------------------------------------------------------------------------- - 5-Functional: apply gradient 1.36 0.10 - 5-Functional: apply laplacian 0.18 0.01 + 5-Functional: apply gradient 1.35 0.10 + 5-Functional: apply laplacian 0.17 0.01 5-Functional: libxc 0.33 0.02 - 5-Functional: vxc 6.12 0.44 - 5-Functional: vxc grad 2.16 0.15 - 5-Functional: vxc local 0.89 0.06 + 5-Functional: vxc 6.17 0.44 + 5-Functional: vxc grad 2.14 0.15 + 5-Functional: vxc local 0.88 0.06 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 4.17 0.30 +6-Davidson 4.79 0.34 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 0.37 0.03 - 6-Davidson: apply hamiltonian 0.91 0.06 - 6-Davidson: diagonalization 0.00 0.00 + 6-Davidson: Betaxpsi 0.44 0.03 + 6-Davidson: apply hamiltonian 0.89 0.06 + 6-Davidson: diagonalization 0.15 0.01 6-Davidson: generate residuals 0.25 0.02 - 6-Davidson: matrix setup/reduce 0.41 0.03 - 6-Davidson: normalization 0.20 0.01 - 6-Davidson: precondition 1.50 0.11 - 6-Davidson: refresh h_psi and s_psi 0.25 0.02 + 6-Davidson: matrix setup/reduce 0.38 0.03 + 6-Davidson: normalization 0.33 0.02 + 6-Davidson: precondition 1.83 0.13 + 6-Davidson: refresh h_psi and s_psi 0.24 0.02 6-Davidson: reset hr,sr,vr 0.00 0.00 - 6-Davidson: rotate orbitals 0.27 0.02 + 6-Davidson: rotate orbitals 0.28 0.02 -AppNls 0.26 0.02 +AppNls 0.25 0.02 ----------------------------------------------------------------------------- AppNls: data_rearrange 0.00 0.00 --------------------------------------------------------------------------- AppNls: data_rearrange: alloc and zeros 0.00 0.00 AppNls: data_rearrange: dnm 0.00 0.00 AppNls: data_rearrange: sint 0.00 0.00 - AppNls: nv 0.19 0.01 + AppNls: nv 0.18 0.01 AppNls: nv_work 0.00 0.00 -App_gradient 1.36 0.10 +App_gradient 1.35 0.10 -Compute Hpsi 0.06 0.00 +Compute Hpsi 0.05 0.00 ----------------------------------------------------------------------------- - Compute Hpsi: AppNls 0.00 0.00 - Compute Hpsi: Threaded Apply H 0.06 0.00 + Compute Hpsi: AppNls 0.01 0.00 + Compute Hpsi: Threaded Apply H 0.04 0.00 -GlobalSums 0.74 0.05 +GlobalSums 0.85 0.06 -Init 47.98 3.43 +Init 44.97 3.21 -Init Voronoi 0.09 0.01 +Init Voronoi 0.08 0.01 -Mix rho 3.94 0.28 +Mix rho 3.96 0.28 ----------------------------------------------------------------------------- - Mix rho: Broyden 3.77 0.27 + Mix rho: Broyden 3.82 0.27 Orbital 0.06 0.00 ----------------------------------------------------------------------------- Orbital: phase and set 0.06 0.00 Orbital: proj cal 0.06 0.00 -VhPfft 5.42 0.39 +VhPfft 5.51 0.39 -Weight 0.41 0.03 +Weight 0.40 0.03 ----------------------------------------------------------------------------- Weight: bcast 0.23 0.02 Weight: phase and set 0.02 0.00 - Weight: proj cal 0.16 0.01 + Weight: proj cal 0.15 0.01 -radial beta 0.98 0.07 +radial beta 1.17 0.08 -weight fft_forward 0.04 0.00 +weight fft_forward 0.03 0.00 weight fft_nldim 0.03 0.00 @@ -624,5 +627,5 @@ weight fold 0.01 0.00 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 0.40 0.40 0.40 +GlobalSums 0.66 0.66 0.66 ----------------------------------------------------------------------------- diff --git a/tests/RMG/Diamond16/input b/tests/RMG/Diamond16/input index d4273c8ff..589ba8370 100644 --- a/tests/RMG/Diamond16/input +++ b/tests/RMG/Diamond16/input @@ -9,7 +9,7 @@ # Description of run. Default: "QMD run" description="Diamond 16 atom test cell" -test_energy = "-91.81044576" +test_energy = "-91.81043899" test_steps = "9" test_steps_tolerance = "2" diff --git a/tests/RMG/Diamond16/input.ref.log b/tests/RMG/Diamond16/input.ref.log index f2aab2d91..e5a721c94 100644 --- a/tests/RMG/Diamond16/input.ref.log +++ b/tests/RMG/Diamond16/input.ref.log @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: 5.5.0-develop-221f9f12 -Build Date: May 6 2024 12:58:47 -Start time: Mon May 6 15:38:37 2024 +Code Revision: 6.1.0-develop-97c024da +Build Date: Jun 20 2024 17:43:18 +Start time: Thu Jun 20 17:45:59 2024 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -94,11 +94,14 @@ SCF Cycle Settings Hartree Solver: PFFT Interpolation type: FFT +Adaptive Interpolation + Off + Finite Difference parameters Kohn Sham FD Order: 8 Force Gradient Order: FFT Adaptive Finite Differencing: On - Adaptive CFAC: 0.187795460 + Adaptive CFAC: 0.190302635 Subspace Diagonalization Options Frequency: every 1 SCF step(s) @@ -224,13 +227,13 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 [kpt 1 -1 3] 5.8116 [2.000] 5.8116 [2.000] 5.8116 [2.000] 5.8116 [2.000] 5.8116 [2.000] [kpt 1 -1 4] 6.1004 [2.000] 6.1005 [2.000] 7.5366 [2.000] 7.5366 [2.000] 7.5367 [2.000] [kpt 1 -1 5] 7.5367 [2.000] 7.5367 [2.000] 7.5367 [2.000] 10.5980 [2.000] 10.5980 [2.000] -[kpt 1 -1 6] 10.5980 [2.000] 10.5980 [2.000] 21.1862 [0.000] 21.1862 [0.000] 21.1862 [0.000] +[kpt 1 -1 6] 10.5980 [2.000] 10.5980 [2.000] 21.1863 [0.000] 21.1863 [0.000] 21.1863 [0.000] [kpt 1 -1 7] 21.1863 [0.000] 21.1863 [0.000] 21.1863 [0.000] 21.2331 [0.000] 21.2332 [0.000] [kpt 1 -1 8] 21.2332 [0.000] 21.2332 [0.000] 21.6266 [0.000] 21.6267 [0.000] 25.6767 [0.000] -[kpt 1 -1 9] 25.6767 [0.000] 25.6767 [0.000] 25.6768 [0.000] 25.6768 [0.000] 25.6768 [0.000] -[kpt 1 -1 10] 26.3181 [0.000] 26.3181 [0.000] 26.3181 [0.000] 26.3182 [0.000] 26.3182 [0.000] -[kpt 1 -1 11] 26.3182 [0.000] 28.0534 [0.000] 28.0536 [0.000] 28.6073 [0.000] 28.6073 [0.000] -[kpt 1 -1 12] 28.6073 [0.000] 28.6074 [0.000] 28.6074 [0.000] 28.6074 [0.000] +[kpt 1 -1 9] 25.6768 [0.000] 25.6768 [0.000] 25.6768 [0.000] 25.6768 [0.000] 25.6768 [0.000] +[kpt 1 -1 10] 26.3182 [0.000] 26.3182 [0.000] 26.3182 [0.000] 26.3182 [0.000] 26.3182 [0.000] +[kpt 1 -1 11] 26.3182 [0.000] 28.0534 [0.000] 28.0536 [0.000] 28.6074 [0.000] 28.6074 [0.000] +[kpt 1 -1 12] 28.6074 [0.000] 28.6074 [0.000] 28.6074 [0.000] 28.6074 [0.000] @@ -243,8 +246,8 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0 [kpt 2 -1 3] 4.4317 [2.000] 4.4318 [2.000] 4.4318 [2.000] 5.1590 [2.000] 5.1590 [2.000] [kpt 2 -1 4] 5.1590 [2.000] 5.1590 [2.000] 7.8647 [2.000] 7.8648 [2.000] 8.2886 [2.000] [kpt 2 -1 5] 8.2886 [2.000] 8.2886 [2.000] 8.2886 [2.000] 9.3356 [2.000] 9.3356 [2.000] -[kpt 2 -1 6] 9.3356 [2.000] 9.3356 [2.000] 18.1599 [0.000] 18.1600 [0.000] 22.5729 [0.000] -[kpt 2 -1 7] 22.5729 [0.000] 22.5729 [0.000] 22.5729 [0.000] 23.3668 [0.000] 23.3668 [0.000] +[kpt 2 -1 6] 9.3356 [2.000] 9.3356 [2.000] 18.1600 [0.000] 18.1600 [0.000] 22.5729 [0.000] +[kpt 2 -1 7] 22.5729 [0.000] 22.5729 [0.000] 22.5729 [0.000] 23.3669 [0.000] 23.3669 [0.000] [kpt 2 -1 8] 23.3669 [0.000] 23.3669 [0.000] 24.8037 [0.000] 24.8037 [0.000] 24.8037 [0.000] [kpt 2 -1 9] 24.8037 [0.000] 25.6597 [0.000] 25.6597 [0.000] 25.6597 [0.000] 25.6597 [0.000] [kpt 2 -1 10] 26.0256 [0.000] 26.0256 [0.000] 26.0256 [0.000] 26.0256 [0.000] 26.3209 [0.000] @@ -256,18 +259,18 @@ Davidson converged in 4 steps Davidson converged in 5 steps Davidson converged in 5 steps -FERMI ENERGY = 12.06962847 eV -@@ EIGENVALUE SUM = 8.017335 Ha +FERMI ENERGY = 12.06963643 eV +@@ EIGENVALUE SUM = 8.017343 Ha @@ ION_ION = -102.605677 Ha @@ ELECTROSTATIC = -5.079293 Ha @@ VXC = -36.249686 Ha @@ EXC = -28.581956 Ha -@@ TOTAL ENERGY = -91.999904 Ha +@@ TOTAL ENERGY = -91.999897 Ha @@ estimated error = **************** Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 1.8 Mb -WriteData: writing took 0.0 seconds, writing speed 96.736 Mbps +WriteData: writing took 0.0 seconds, writing speed 96.684 Mbps WriteRestart: writing took 0.0 seconds @@ -280,8 +283,8 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 [kpt 0 0 4] 6.0284 [2.000] 9.3695 [2.000] 9.3695 [2.000] 9.3695 [2.000] 9.3695 [2.000] [kpt 0 0 5] 9.3695 [2.000] 9.3696 [2.000] 9.3696 [2.000] 9.3696 [2.000] 12.0695 [2.000] [kpt 0 0 6] 12.0695 [2.000] 12.0696 [2.000] 17.7157 [0.000] 17.7157 [0.000] 17.7157 [0.000] -[kpt 0 0 7] 17.7175 [0.000] 17.7175 [0.000] 17.7175 [0.000] 18.0631 [0.000] 18.0631 [0.000] -[kpt 0 0 8] 18.0660 [0.000] 21.0572 [0.000] 21.0572 [0.000] 21.0573 [0.000] 21.3705 [0.000] +[kpt 0 0 7] 17.7176 [0.000] 17.7176 [0.000] 17.7176 [0.000] 18.0631 [0.000] 18.0631 [0.000] +[kpt 0 0 8] 18.0660 [0.000] 21.0573 [0.000] 21.0573 [0.000] 21.0573 [0.000] 21.3705 [0.000] [kpt 0 0 9] 21.3705 [0.000] 21.3705 [0.000] 21.3757 [0.000] @@ -295,10 +298,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 [kpt 1 0 3] 5.6361 [2.000] 5.6361 [2.000] 5.6361 [2.000] 5.6361 [2.000] 5.6361 [2.000] [kpt 1 0 4] 5.7743 [2.000] 5.7743 [2.000] 7.4031 [2.000] 7.4031 [2.000] 7.4032 [2.000] [kpt 1 0 5] 7.4032 [2.000] 7.4032 [2.000] 7.4032 [2.000] 10.4073 [2.000] 10.4073 [2.000] -[kpt 1 0 6] 10.4074 [2.000] 10.4075 [2.000] 18.9426 [0.000] 18.9491 [0.000] 18.9492 [0.000] -[kpt 1 0 7] 18.9526 [0.000] 18.9578 [0.000] 18.9761 [0.000] 20.2256 [0.000] 20.2271 [0.000] -[kpt 1 0 8] 20.2374 [0.000] 20.2407 [0.000] 20.6112 [0.000] 20.6160 [0.000] 24.6292 [0.000] -[kpt 1 0 9] 24.6294 [0.000] 24.6467 [0.000] 24.7149 [0.000] +[kpt 1 0 6] 10.4074 [2.000] 10.4075 [2.000] 18.9426 [0.000] 18.9492 [0.000] 18.9492 [0.000] +[kpt 1 0 7] 18.9525 [0.000] 18.9578 [0.000] 18.9761 [0.000] 20.2256 [0.000] 20.2271 [0.000] +[kpt 1 0 8] 20.2375 [0.000] 20.2407 [0.000] 20.6115 [0.000] 20.6160 [0.000] 24.6292 [0.000] +[kpt 1 0 9] 24.6293 [0.000] 24.6466 [0.000] 24.7149 [0.000] @@ -307,118 +310,118 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0 [kpt 2 0 0] -6.6489 [2.000] -6.6489 [2.000] -4.5106 [2.000] -4.5105 [2.000] -4.5105 [2.000] [kpt 2 0 1] -4.5104 [2.000] 0.3717 [2.000] 0.3717 [2.000] 0.3718 [2.000] 0.3718 [2.000] -[kpt 2 0 2] 3.6465 [2.000] 3.6465 [2.000] 3.6465 [2.000] 3.6466 [2.000] 4.1969 [2.000] +[kpt 2 0 2] 3.6465 [2.000] 3.6465 [2.000] 3.6466 [2.000] 3.6466 [2.000] 4.1969 [2.000] [kpt 2 0 3] 4.1969 [2.000] 4.1969 [2.000] 4.1970 [2.000] 4.8512 [2.000] 4.8512 [2.000] [kpt 2 0 4] 4.8512 [2.000] 4.8513 [2.000] 7.6800 [2.000] 7.6800 [2.000] 8.1543 [2.000] -[kpt 2 0 5] 8.1543 [2.000] 8.1543 [2.000] 8.1544 [2.000] 9.1838 [2.000] 9.1838 [2.000] +[kpt 2 0 5] 8.1543 [2.000] 8.1544 [2.000] 8.1544 [2.000] 9.1838 [2.000] 9.1839 [2.000] [kpt 2 0 6] 9.1839 [2.000] 9.1839 [2.000] 17.1316 [0.000] 17.1385 [0.000] 20.7390 [0.000] [kpt 2 0 7] 20.7525 [0.000] 20.7582 [0.000] 20.7582 [0.000] 22.3889 [0.000] 22.3912 [0.000] -[kpt 2 0 8] 22.3912 [0.000] 22.3948 [0.000] 23.8225 [0.000] 23.8243 [0.000] 23.8277 [0.000] -[kpt 2 0 9] 23.8301 [0.000] 24.6956 [0.000] 24.6995 [0.000] +[kpt 2 0 8] 22.3912 [0.000] 22.3949 [0.000] 23.8225 [0.000] 23.8243 [0.000] 23.8277 [0.000] +[kpt 2 0 9] 23.8301 [0.000] 24.6952 [0.000] 24.6998 [0.000] -Total charge in supercell = 64.00001999 - quench: [md: 0/100 scf: 0/40 step time: 2.09 scf time: 2.17 secs RMS[dV]: ******** ] +Total charge in supercell = 63.99977883 + quench: [md: 0/100 scf: 0/40 step time: 2.26 scf time: 2.37 secs RMS[dV]: ******** ] -average potential = -1.80e-16 +average potential = 6.25e-17 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 13.33648591 eV -@@ EIGENVALUE SUM = 10.269950 Ha +FERMI ENERGY = 13.33642178 eV +@@ EIGENVALUE SUM = 10.269844 Ha @@ ION_ION = -102.605677 Ha -@@ ELECTROSTATIC = -7.338261 Ha -@@ VXC = -37.269813 Ha -@@ EXC = -29.406954 Ha -@@ TOTAL ENERGY = -91.811129 Ha +@@ ELECTROSTATIC = -7.338138 Ha +@@ VXC = -37.269754 Ha +@@ EXC = -29.406907 Ha +@@ TOTAL ENERGY = -91.811125 Ha @@ estimated error = 4.95e-01 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 1/40 step time: 1.24 scf time: 3.40 secs RMS[dV]: 5.77e-02 ] + quench: [md: 0/100 scf: 1/40 step time: 1.34 scf time: 3.71 secs RMS[dV]: 5.77e-02 ] -average potential = -3.82e-17 +average potential = 3.16e-16 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 13.53148237 eV -@@ EIGENVALUE SUM = 10.633790 Ha +FERMI ENERGY = 13.53140150 eV +@@ EIGENVALUE SUM = 10.633659 Ha @@ ION_ION = -102.605677 Ha -@@ ELECTROSTATIC = -7.739604 Ha -@@ VXC = -37.462980 Ha -@@ EXC = -29.561600 Ha -@@ TOTAL ENERGY = -91.810111 Ha +@@ ELECTROSTATIC = -7.739452 Ha +@@ VXC = -37.462911 Ha +@@ EXC = -29.561545 Ha +@@ TOTAL ENERGY = -91.810104 Ha @@ estimated error = 1.30e-02 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 2/40 step time: 0.85 scf time: 4.26 secs RMS[dV]: 1.23e-02 ] + quench: [md: 0/100 scf: 2/40 step time: 0.98 scf time: 4.69 secs RMS[dV]: 1.23e-02 ] -average potential = -1.28e-16 +average potential = -2.43e-17 Davidson converged in 3 steps Davidson converged in 6 steps Davidson converged in 4 steps -FERMI ENERGY = 13.54368375 eV -@@ EIGENVALUE SUM = 10.661340 Ha +FERMI ENERGY = 13.54365750 eV +@@ EIGENVALUE SUM = 10.661309 Ha @@ ION_ION = -102.605677 Ha -@@ ELECTROSTATIC = -7.771726 Ha -@@ VXC = -37.481289 Ha -@@ EXC = -29.575672 Ha -@@ TOTAL ENERGY = -91.810446 Ha +@@ ELECTROSTATIC = -7.771685 Ha +@@ VXC = -37.481276 Ha +@@ EXC = -29.575662 Ha +@@ TOTAL ENERGY = -91.810439 Ha @@ estimated error = 2.72e-04 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 3/40 step time: 1.74 scf time: 6.00 secs RMS[dV]: 2.70e-03 ] + quench: [md: 0/100 scf: 3/40 step time: 1.74 scf time: 6.44 secs RMS[dV]: 2.70e-03 ] -average potential = -1.80e-16 +average potential = -1.56e-16 Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 13.53286262 eV -@@ EIGENVALUE SUM = 10.642088 Ha +FERMI ENERGY = 13.53279150 eV +@@ EIGENVALUE SUM = 10.641974 Ha @@ ION_ION = -102.605677 Ha -@@ ELECTROSTATIC = -7.750583 Ha -@@ VXC = -37.471486 Ha -@@ EXC = -29.567761 Ha -@@ TOTAL ENERGY = -91.810447 Ha -@@ estimated error = 1.27e-05 Ha +@@ ELECTROSTATIC = -7.750451 Ha +@@ VXC = -37.471427 Ha +@@ EXC = -29.567714 Ha +@@ TOTAL ENERGY = -91.810441 Ha +@@ estimated error = 1.28e-05 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 4/40 step time: 1.19 scf time: 7.19 secs RMS[dV]: 3.07e-04 ] + quench: [md: 0/100 scf: 4/40 step time: 1.66 scf time: 8.09 secs RMS[dV]: 3.05e-04 ] -average potential = -2.08e-17 +average potential = -2.08e-16 Davidson converged in 1 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 13.53756169 eV -@@ EIGENVALUE SUM = 10.650553 Ha +FERMI ENERGY = 13.53749798 eV +@@ EIGENVALUE SUM = 10.650453 Ha @@ ION_ION = -102.605677 Ha -@@ ELECTROSTATIC = -7.759864 Ha -@@ VXC = -37.475886 Ha -@@ EXC = -29.571344 Ha -@@ TOTAL ENERGY = -91.810446 Ha -@@ estimated error = 5.15e-06 Ha +@@ ELECTROSTATIC = -7.759747 Ha +@@ VXC = -37.475835 Ha +@@ EXC = -29.571303 Ha +@@ TOTAL ENERGY = -91.810439 Ha +@@ estimated error = 5.16e-06 Ha Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 16 files = 1.8 Mb -WriteData: writing took 0.0 seconds, writing speed 97.081 Mbps +WriteData: total size of each of the 16 files = 1.9 Mb +WriteData: writing took 0.0 seconds, writing speed 97.825 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 [kpt 0 5 0] -8.0458 [2.000] -2.2167 [2.000] -2.2167 [2.000] -2.2167 [2.000] -2.2167 [2.000] -[kpt 0 5 1] 0.0647 [2.000] 0.0647 [2.000] 0.0647 [2.000] 0.0647 [2.000] 0.7206 [2.000] +[kpt 0 5 1] 0.0646 [2.000] 0.0646 [2.000] 0.0646 [2.000] 0.0646 [2.000] 0.7206 [2.000] [kpt 0 5 2] 0.7206 [2.000] 0.7206 [2.000] 0.7206 [2.000] 0.7206 [2.000] 0.7206 [2.000] -[kpt 0 5 3] 7.1798 [2.000] 7.1798 [2.000] 7.1798 [2.000] 7.1798 [2.000] 7.1798 [2.000] -[kpt 0 5 4] 7.1798 [2.000] 10.7114 [2.000] 10.7114 [2.000] 10.7114 [2.000] 10.7114 [2.000] -[kpt 0 5 5] 10.7114 [2.000] 10.7115 [2.000] 10.7115 [2.000] 10.7115 [2.000] 13.5375 [2.000] -[kpt 0 5 6] 13.5375 [2.000] 13.5376 [2.000] 18.3248 [0.000] 18.3248 [0.000] 18.3248 [0.000] +[kpt 0 5 3] 7.1797 [2.000] 7.1797 [2.000] 7.1797 [2.000] 7.1797 [2.000] 7.1797 [2.000] +[kpt 0 5 4] 7.1797 [2.000] 10.7114 [2.000] 10.7114 [2.000] 10.7114 [2.000] 10.7114 [2.000] +[kpt 0 5 5] 10.7114 [2.000] 10.7114 [2.000] 10.7114 [2.000] 10.7114 [2.000] 13.5375 [2.000] +[kpt 0 5 6] 13.5375 [2.000] 13.5375 [2.000] 18.3248 [0.000] 18.3248 [0.000] 18.3248 [0.000] [kpt 0 5 7] 18.3254 [0.000] 18.3254 [0.000] 18.3254 [0.000] 19.1464 [0.000] 19.1464 [0.000] [kpt 0 5 8] 19.1467 [0.000] 22.0303 [0.000] 22.0303 [0.000] 22.0303 [0.000] 22.5378 [0.000] [kpt 0 5 9] 22.5378 [0.000] 22.5378 [0.000] 22.5379 [0.000] @@ -428,63 +431,63 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.500000 -[kpt 1 5 0] -6.3208 [2.000] -6.3208 [2.000] -1.9837 [2.000] -1.9837 [2.000] -1.9837 [2.000] +[kpt 1 5 0] -6.3209 [2.000] -6.3209 [2.000] -1.9837 [2.000] -1.9837 [2.000] -1.9837 [2.000] [kpt 1 5 1] -1.9837 [2.000] -1.9837 [2.000] -1.9837 [2.000] 2.6918 [2.000] 2.6918 [2.000] -[kpt 1 5 2] 2.6918 [2.000] 2.6918 [2.000] 2.6918 [2.000] 2.6918 [2.000] 6.7507 [2.000] -[kpt 1 5 3] 6.7507 [2.000] 6.7507 [2.000] 6.7507 [2.000] 6.7507 [2.000] 6.7507 [2.000] -[kpt 1 5 4] 6.9058 [2.000] 6.9059 [2.000] 8.6141 [2.000] 8.6141 [2.000] 8.6141 [2.000] -[kpt 1 5 5] 8.6141 [2.000] 8.6141 [2.000] 8.6141 [2.000] 11.7743 [2.000] 11.7743 [2.000] -[kpt 1 5 6] 11.7744 [2.000] 11.7744 [2.000] 19.6500 [0.000] 19.6500 [0.000] 19.6501 [0.000] -[kpt 1 5 7] 19.6501 [0.000] 19.6503 [0.000] 19.6507 [0.000] 21.3644 [0.000] 21.3646 [0.000] -[kpt 1 5 8] 21.3652 [0.000] 21.3652 [0.000] 21.7809 [0.000] 21.7823 [0.000] 25.0445 [0.000] -[kpt 1 5 9] 25.0445 [0.000] 25.0446 [0.000] 25.0447 [0.000] +[kpt 1 5 2] 2.6918 [2.000] 2.6918 [2.000] 2.6918 [2.000] 2.6918 [2.000] 6.7506 [2.000] +[kpt 1 5 3] 6.7506 [2.000] 6.7506 [2.000] 6.7506 [2.000] 6.7506 [2.000] 6.7506 [2.000] +[kpt 1 5 4] 6.9058 [2.000] 6.9058 [2.000] 8.6140 [2.000] 8.6140 [2.000] 8.6141 [2.000] +[kpt 1 5 5] 8.6141 [2.000] 8.6141 [2.000] 8.6141 [2.000] 11.7742 [2.000] 11.7743 [2.000] +[kpt 1 5 6] 11.7743 [2.000] 11.7744 [2.000] 19.6500 [0.000] 19.6500 [0.000] 19.6500 [0.000] +[kpt 1 5 7] 19.6500 [0.000] 19.6503 [0.000] 19.6507 [0.000] 21.3643 [0.000] 21.3645 [0.000] +[kpt 1 5 8] 21.3652 [0.000] 21.3652 [0.000] 21.7809 [0.000] 21.7822 [0.000] 25.0445 [0.000] +[kpt 1 5 9] 25.0445 [0.000] 25.0446 [0.000] 25.0446 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0.500000 -[kpt 2 5 0] -5.7485 [2.000] -5.7484 [2.000] -3.5504 [2.000] -3.5504 [2.000] -3.5504 [2.000] -[kpt 2 5 1] -3.5504 [2.000] 1.5292 [2.000] 1.5292 [2.000] 1.5292 [2.000] 1.5292 [2.000] -[kpt 2 5 2] 4.7996 [2.000] 4.7996 [2.000] 4.7997 [2.000] 4.7997 [2.000] 5.1313 [2.000] +[kpt 2 5 0] -5.7485 [2.000] -5.7485 [2.000] -3.5505 [2.000] -3.5505 [2.000] -3.5505 [2.000] +[kpt 2 5 1] -3.5505 [2.000] 1.5292 [2.000] 1.5292 [2.000] 1.5292 [2.000] 1.5292 [2.000] +[kpt 2 5 2] 4.7996 [2.000] 4.7996 [2.000] 4.7996 [2.000] 4.7996 [2.000] 5.1313 [2.000] [kpt 2 5 3] 5.1313 [2.000] 5.1313 [2.000] 5.1313 [2.000] 5.8656 [2.000] 5.8656 [2.000] -[kpt 2 5 4] 5.8656 [2.000] 5.8656 [2.000] 9.0202 [2.000] 9.0203 [2.000] 9.3743 [2.000] -[kpt 2 5 5] 9.3743 [2.000] 9.3743 [2.000] 9.3744 [2.000] 10.4970 [2.000] 10.4970 [2.000] -[kpt 2 5 6] 10.4970 [2.000] 10.4970 [2.000] 18.0064 [0.000] 18.0065 [0.000] 21.5189 [0.000] -[kpt 2 5 7] 21.5189 [0.000] 21.5193 [0.000] 21.5194 [0.000] 23.6008 [0.000] 23.6008 [0.000] -[kpt 2 5 8] 23.6009 [0.000] 23.6009 [0.000] 25.2019 [0.000] 25.2019 [0.000] 25.2019 [0.000] -[kpt 2 5 9] 25.2020 [0.000] 25.9675 [0.000] 25.9708 [0.000] +[kpt 2 5 4] 5.8656 [2.000] 5.8656 [2.000] 9.0201 [2.000] 9.0202 [2.000] 9.3743 [2.000] +[kpt 2 5 5] 9.3743 [2.000] 9.3743 [2.000] 9.3743 [2.000] 10.4969 [2.000] 10.4969 [2.000] +[kpt 2 5 6] 10.4969 [2.000] 10.4969 [2.000] 18.0063 [0.000] 18.0065 [0.000] 21.5189 [0.000] +[kpt 2 5 7] 21.5189 [0.000] 21.5192 [0.000] 21.5194 [0.000] 23.6008 [0.000] 23.6008 [0.000] +[kpt 2 5 8] 23.6008 [0.000] 23.6008 [0.000] 25.2018 [0.000] 25.2018 [0.000] 25.2019 [0.000] +[kpt 2 5 9] 25.2019 [0.000] 25.9671 [0.000] 25.9709 [0.000] -Total charge in supercell = 64.00001894 - quench: [md: 0/100 scf: 5/40 step time: 0.90 scf time: 8.11 secs RMS[dV]: 1.79e-04 ] +Total charge in supercell = 63.99979827 + quench: [md: 0/100 scf: 5/40 step time: 1.26 scf time: 9.38 secs RMS[dV]: 1.80e-04 ] -average potential = -2.32e-16 -Davidson converged in 5 steps +average potential = -7.63e-17 Davidson converged in 5 steps +Davidson converged in 4 steps Davidson incomplete convergence steps = 8 -FERMI ENERGY = 13.53767096 eV -@@ EIGENVALUE SUM = 10.650750 Ha +FERMI ENERGY = 13.53760286 eV +@@ EIGENVALUE SUM = 10.650642 Ha @@ ION_ION = -102.605677 Ha -@@ ELECTROSTATIC = -7.760082 Ha -@@ VXC = -37.475995 Ha -@@ EXC = -29.571431 Ha -@@ TOTAL ENERGY = -91.810446 Ha -@@ estimated error = 5.65e-09 Ha +@@ ELECTROSTATIC = -7.759957 Ha +@@ VXC = -37.475939 Ha +@@ EXC = -29.571387 Ha +@@ TOTAL ENERGY = -91.810439 Ha +@@ estimated error = 5.41e-09 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 6/40 step time: 2.11 scf time: 10.22 secs RMS[dV]: 8.38e-06 ] + quench: [md: 0/100 scf: 6/40 step time: 2.56 scf time: 11.93 secs RMS[dV]: 8.19e-06 ] - Convergence criterion reached: Energy variation (1.82e-11) is lower than threshold (1.00e-09) + Convergence criterion reached: Energy variation (1.69e-11) is lower than threshold (1.00e-09) potential convergence has been achieved. stopping ... -[ 0 7 7 11 ] common_prototypes1.h: -final total energy from eig sum = -91.81044576 Ha +[ 0 7 7 13 ] common_prototypes1.h: +final total energy from eig sum = -91.81043899 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 @@ -492,13 +495,13 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 [kpt 0 7 0] -8.0457 [2.000] -2.2166 [2.000] -2.2166 [2.000] -2.2166 [2.000] -2.2166 [2.000] [kpt 0 7 1] 0.0647 [2.000] 0.0647 [2.000] 0.0647 [2.000] 0.0647 [2.000] 0.7207 [2.000] [kpt 0 7 2] 0.7207 [2.000] 0.7207 [2.000] 0.7207 [2.000] 0.7207 [2.000] 0.7207 [2.000] -[kpt 0 7 3] 7.1799 [2.000] 7.1799 [2.000] 7.1799 [2.000] 7.1799 [2.000] 7.1799 [2.000] -[kpt 0 7 4] 7.1799 [2.000] 10.7115 [2.000] 10.7115 [2.000] 10.7115 [2.000] 10.7115 [2.000] -[kpt 0 7 5] 10.7115 [2.000] 10.7116 [2.000] 10.7116 [2.000] 10.7116 [2.000] 13.5376 [2.000] -[kpt 0 7 6] 13.5376 [2.000] 13.5377 [2.000] 18.3246 [0.000] 18.3246 [0.000] 18.3246 [0.000] -[kpt 0 7 7] 18.3250 [0.000] 18.3250 [0.000] 18.3250 [0.000] 19.1465 [0.000] 19.1465 [0.000] -[kpt 0 7 8] 19.1466 [0.000] 22.0304 [0.000] 22.0304 [0.000] 22.0304 [0.000] 22.5377 [0.000] -[kpt 0 7 9] 22.5377 [0.000] 22.5377 [0.000] 22.5377 [0.000] +[kpt 0 7 3] 7.1798 [2.000] 7.1798 [2.000] 7.1798 [2.000] 7.1798 [2.000] 7.1798 [2.000] +[kpt 0 7 4] 7.1798 [2.000] 10.7115 [2.000] 10.7115 [2.000] 10.7115 [2.000] 10.7115 [2.000] +[kpt 0 7 5] 10.7115 [2.000] 10.7115 [2.000] 10.7115 [2.000] 10.7115 [2.000] 13.5376 [2.000] +[kpt 0 7 6] 13.5376 [2.000] 13.5376 [2.000] 18.3246 [0.000] 18.3246 [0.000] 18.3246 [0.000] +[kpt 0 7 7] 18.3250 [0.000] 18.3250 [0.000] 18.3250 [0.000] 19.1464 [0.000] 19.1464 [0.000] +[kpt 0 7 8] 19.1465 [0.000] 22.0303 [0.000] 22.0303 [0.000] 22.0303 [0.000] 22.5376 [0.000] +[kpt 0 7 9] 22.5376 [0.000] 22.5376 [0.000] 22.5376 [0.000] @@ -508,13 +511,13 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 [kpt 1 7 0] -6.3208 [2.000] -6.3208 [2.000] -1.9836 [2.000] -1.9836 [2.000] -1.9836 [2.000] [kpt 1 7 1] -1.9836 [2.000] -1.9836 [2.000] -1.9836 [2.000] 2.6919 [2.000] 2.6919 [2.000] [kpt 1 7 2] 2.6919 [2.000] 2.6919 [2.000] 2.6919 [2.000] 2.6919 [2.000] 6.7507 [2.000] -[kpt 1 7 3] 6.7507 [2.000] 6.7507 [2.000] 6.7508 [2.000] 6.7508 [2.000] 6.7508 [2.000] -[kpt 1 7 4] 6.9059 [2.000] 6.9059 [2.000] 8.6142 [2.000] 8.6142 [2.000] 8.6142 [2.000] -[kpt 1 7 5] 8.6142 [2.000] 8.6142 [2.000] 8.6142 [2.000] 11.7744 [2.000] 11.7744 [2.000] -[kpt 1 7 6] 11.7745 [2.000] 11.7745 [2.000] 19.6500 [0.000] 19.6500 [0.000] 19.6501 [0.000] -[kpt 1 7 7] 19.6501 [0.000] 19.6501 [0.000] 19.6504 [0.000] 21.3643 [0.000] 21.3643 [0.000] -[kpt 1 7 8] 21.3647 [0.000] 21.3647 [0.000] 21.7809 [0.000] 21.7812 [0.000] 25.0444 [0.000] -[kpt 1 7 9] 25.0444 [0.000] 25.0445 [0.000] 25.0445 [0.000] +[kpt 1 7 3] 6.7507 [2.000] 6.7507 [2.000] 6.7507 [2.000] 6.7507 [2.000] 6.7507 [2.000] +[kpt 1 7 4] 6.9058 [2.000] 6.9059 [2.000] 8.6141 [2.000] 8.6141 [2.000] 8.6142 [2.000] +[kpt 1 7 5] 8.6142 [2.000] 8.6142 [2.000] 8.6142 [2.000] 11.7743 [2.000] 11.7744 [2.000] +[kpt 1 7 6] 11.7744 [2.000] 11.7745 [2.000] 19.6500 [0.000] 19.6500 [0.000] 19.6500 [0.000] +[kpt 1 7 7] 19.6501 [0.000] 19.6501 [0.000] 19.6503 [0.000] 21.3642 [0.000] 21.3643 [0.000] +[kpt 1 7 8] 21.3646 [0.000] 21.3647 [0.000] 21.7808 [0.000] 21.7811 [0.000] 25.0444 [0.000] +[kpt 1 7 9] 25.0444 [0.000] 25.0444 [0.000] 25.0444 [0.000] @@ -523,24 +526,24 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0 [kpt 2 7 0] -5.7484 [2.000] -5.7484 [2.000] -3.5504 [2.000] -3.5504 [2.000] -3.5504 [2.000] [kpt 2 7 1] -3.5504 [2.000] 1.5293 [2.000] 1.5293 [2.000] 1.5293 [2.000] 1.5293 [2.000] -[kpt 2 7 2] 4.7997 [2.000] 4.7997 [2.000] 4.7997 [2.000] 4.7997 [2.000] 5.1314 [2.000] -[kpt 2 7 3] 5.1314 [2.000] 5.1314 [2.000] 5.1314 [2.000] 5.8657 [2.000] 5.8657 [2.000] -[kpt 2 7 4] 5.8657 [2.000] 5.8657 [2.000] 9.0203 [2.000] 9.0204 [2.000] 9.3744 [2.000] -[kpt 2 7 5] 9.3744 [2.000] 9.3744 [2.000] 9.3745 [2.000] 10.4971 [2.000] 10.4971 [2.000] -[kpt 2 7 6] 10.4971 [2.000] 10.4971 [2.000] 18.0064 [0.000] 18.0064 [0.000] 21.5189 [0.000] -[kpt 2 7 7] 21.5189 [0.000] 21.5189 [0.000] 21.5193 [0.000] 23.6008 [0.000] 23.6008 [0.000] -[kpt 2 7 8] 23.6008 [0.000] 23.6008 [0.000] 24.4140 [0.000] 24.9817 [0.000] 25.2019 [0.000] -[kpt 2 7 9] 25.2020 [0.000] 25.2020 [0.000] 25.2020 [0.000] +[kpt 2 7 2] 4.7997 [2.000] 4.7997 [2.000] 4.7997 [2.000] 4.7997 [2.000] 5.1313 [2.000] +[kpt 2 7 3] 5.1313 [2.000] 5.1313 [2.000] 5.1313 [2.000] 5.8657 [2.000] 5.8657 [2.000] +[kpt 2 7 4] 5.8657 [2.000] 5.8657 [2.000] 9.0202 [2.000] 9.0203 [2.000] 9.3744 [2.000] +[kpt 2 7 5] 9.3744 [2.000] 9.3744 [2.000] 9.3744 [2.000] 10.4970 [2.000] 10.4970 [2.000] +[kpt 2 7 6] 10.4970 [2.000] 10.4970 [2.000] 18.0063 [0.000] 18.0064 [0.000] 21.5189 [0.000] +[kpt 2 7 7] 21.5189 [0.000] 21.5189 [0.000] 21.5192 [0.000] 23.6007 [0.000] 23.6007 [0.000] +[kpt 2 7 8] 23.6007 [0.000] 23.6007 [0.000] 24.4177 [0.000] 24.9629 [0.000] 25.2019 [0.000] +[kpt 2 7 9] 25.2019 [0.000] 25.2019 [0.000] 25.2019 [0.000] -Total charge in supercell = 64.00001894 - volume and energy per atom = 5.62109896 -156.14308379 eV +Total charge in supercell = 63.99979827 + volume and energy per atom = 5.62109896 -156.14307228 eV - Vdd took 0.000055 seconds + Vdd took 0.000059 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 16 files = 1.8 Mb -WriteData: writing took 0.0 seconds, writing speed 92.559 Mbps +WriteData: total size of each of the 16 files = 1.9 Mb +WriteData: writing took 0.0 seconds, writing speed 98.896 Mbps WriteRestart: writing took 0.0 seconds @@ -549,63 +552,63 @@ WriteRestart: writing took 0.0 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 0.0000000 0.0000000 0.0000000 0.009 0.0000000 0.0000000 -0.0000000 1 1 1 -@ION 2 C 1.6800000 1.6800000 1.6800000 0.008 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 3 C 3.3600000 0.0000000 3.3600000 0.005 -0.0000000 0.0000000 0.0000000 1 1 1 -@ION 4 C 5.0400000 1.6800000 5.0400000 0.004 -0.0000000 0.0000000 -0.0000000 1 1 1 -@ION 5 C 0.0000000 3.3600000 3.3600000 0.003 0.0000000 -0.0000000 0.0000000 1 1 1 -@ION 6 C 1.6800000 5.0400000 5.0400000 0.002 0.0000000 -0.0000000 -0.0000000 1 1 1 -@ION 7 C 3.3600000 3.3600000 6.7200000 -0.000 -0.0000000 -0.0000000 -0.0000000 1 1 1 +@ION 1 C 0.0000000 0.0000000 0.0000000 0.009 -0.0000000 -0.0000000 0.0000000 1 1 1 +@ION 2 C 1.6800000 1.6800000 1.6800000 0.008 -0.0000000 -0.0000000 0.0000000 1 1 1 +@ION 3 C 3.3600000 0.0000000 3.3600000 0.005 -0.0000000 -0.0000000 0.0000000 1 1 1 +@ION 4 C 5.0400000 1.6800000 5.0400000 0.004 -0.0000000 -0.0000000 0.0000000 1 1 1 +@ION 5 C 0.0000000 3.3600000 3.3600000 0.003 -0.0000000 -0.0000000 0.0000000 1 1 1 +@ION 6 C 1.6800000 5.0400000 5.0400000 0.002 -0.0000000 -0.0000000 0.0000000 1 1 1 +@ION 7 C 3.3600000 3.3600000 6.7200000 -0.000 -0.0000000 -0.0000000 0.0000000 1 1 1 @ION 8 C 5.0400000 5.0400000 8.4000000 -0.001 -0.0000000 -0.0000000 0.0000000 1 1 1 -@ION 9 C 3.3600000 3.3600000 0.0000000 0.001 -0.0000000 -0.0000000 -0.0000000 1 1 1 -@ION 10 C 5.0400000 5.0400000 1.6800000 -0.000 -0.0000000 -0.0000000 0.0000000 1 1 1 -@ION 11 C 6.7200000 3.3600000 3.3600000 -0.003 0.0000000 -0.0000000 0.0000000 1 1 1 -@ION 12 C 8.4000000 5.0400000 5.0400000 -0.003 0.0000000 -0.0000000 -0.0000000 1 1 1 -@ION 13 C 3.3600000 6.7200000 3.3600000 -0.005 -0.0000000 0.0000000 0.0000000 1 1 1 -@ION 14 C 5.0400000 8.4000000 5.0400000 -0.005 -0.0000000 0.0000000 -0.0000000 1 1 1 +@ION 9 C 3.3600000 3.3600000 0.0000000 0.001 0.0000000 0.0000000 -0.0000000 1 1 1 +@ION 10 C 5.0400000 5.0400000 1.6800000 -0.000 0.0000000 0.0000000 -0.0000000 1 1 1 +@ION 11 C 6.7200000 3.3600000 3.3600000 -0.003 0.0000000 0.0000000 -0.0000000 1 1 1 +@ION 12 C 8.4000000 5.0400000 5.0400000 -0.003 0.0000000 0.0000000 -0.0000000 1 1 1 +@ION 13 C 3.3600000 6.7200000 3.3600000 -0.005 0.0000000 0.0000000 -0.0000000 1 1 1 +@ION 14 C 5.0400000 8.4000000 5.0400000 -0.005 0.0000000 0.0000000 -0.0000000 1 1 1 @ION 15 C 6.7200000 6.7200000 6.7200000 -0.007 0.0000000 0.0000000 -0.0000000 1 1 1 -@ION 16 C 8.4000000 8.4000000 8.4000000 -0.007 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 16 C 8.4000000 8.4000000 8.4000000 -0.007 0.0000000 0.0000000 -0.0000000 1 1 1 - mean FX = 0.00000001 Ha/a0 - mean FY = 0.00000001 Ha/a0 - mean FZ = 0.00000001 Ha/a0 + mean FX = 0.00000000 Ha/a0 + mean FY = 0.00000000 Ha/a0 + mean FZ = 0.00000000 Ha/a0 - max FX = 0.00000001 Ha/a0 (ion 6) - max FY = 0.00000001 Ha/a0 (ion 11) - max FZ = 0.00000001 Ha/a0 (ion 6) - max F[x,y,z] = 0.00000001 Ha/a0 - max |F| = 0.00000002 Ha/a0 (ion 1) + max FX = 0.00000000 Ha/a0 (ion 6) + max FY = 0.00000000 Ha/a0 (ion 4) + max FZ = 0.00000000 Ha/a0 (ion 1) + max F[x,y,z] = 0.00000000 Ha/a0 + max |F| = 0.00000000 Ha/a0 (ion 10) sum FX = 0.00000000 Ha/a0 sum FY = 0.00000000 Ha/a0 - sum FZ = -0.00000000 Ha/a0 + sum FZ = 0.00000000 Ha/a0 Average = 0.00000000 Ha/a0 - sqrt < F^2 > = 0.00000001 Ha/a0 + sqrt < F^2 > = 0.00000000 Ha/a0 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 16 files = 1.8 Mb -WriteData: writing took 0.0 seconds, writing speed 94.372 Mbps +WriteData: total size of each of the 16 files = 1.9 Mb +WriteData: writing took 0.0 seconds, writing speed 97.002 Mbps WriteRestart: writing took 0.0 seconds --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 11.62 1.66 +1-TOTAL 13.75 1.96 ----------------------------------------------------------------------------- - 1-TOTAL: Init 0.98 0.14 - 1-TOTAL: run 10.64 1.52 + 1-TOTAL: Init 1.38 0.20 + 1-TOTAL: run 12.37 1.77 --------------------------------------------------------------------------- 1-TOTAL: run: Force 0.24 0.03 - 1-TOTAL: run: Scf steps 10.13 1.45 + 1-TOTAL: run: Scf steps 11.80 1.69 2-Force 0.24 0.03 ----------------------------------------------------------------------------- 2-Force: core correction 0.06 0.01 2-Force: corrections 0.06 0.01 2-Force: ion-ion 0.01 0.00 - 2-Force: local 0.02 0.00 - 2-Force: non-local 0.10 0.01 + 2-Force: local 0.01 0.00 + 2-Force: non-local 0.09 0.01 2-Force: non-local-betaxpsi 0.02 0.00 2-Force: non-local-get gamma 0.00 0.00 2-Force: non-local-nlforce_par_Q 0.01 0.00 @@ -615,9 +618,9 @@ WriteRestart: writing took 0.0 seconds 2-Force: non-local-veff grad 0.00 0.00 2-Force: symmetrization 0.00 0.00 -2-Init 0.98 0.14 +2-Init 1.38 0.20 ----------------------------------------------------------------------------- - 2-Init: KpointClass 0.33 0.05 + 2-Init: KpointClass 0.55 0.08 2-Init: LcaoGetPsi 0.03 0.00 2-Init: LcaoGetRho 0.05 0.01 2-Init: ReinitIonicPotentials 0.15 0.02 @@ -625,15 +628,15 @@ WriteRestart: writing took 0.0 seconds 2-Init: exchange/correlation 0.01 0.00 2-Init: hartree 0.00 0.00 2-Init: normalization 0.00 0.00 - 2-Init: qfunct 0.03 0.00 - 2-Init: radial potentials 0.05 0.01 - 2-Init: subdiag 0.23 0.03 + 2-Init: qfunct 0.04 0.01 + 2-Init: radial potentials 0.06 0.01 + 2-Init: subdiag 0.30 0.04 2-Init: weights 0.00 0.00 -2-Scf steps 10.13 1.45 +2-Scf steps 11.80 1.69 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 8.87 1.27 - 2-Scf steps: GetNewRho 1.12 0.16 + 2-Scf steps: Davidson 10.46 1.49 + 2-Scf steps: GetNewRho 1.21 0.17 2-Scf steps: Hartree 0.04 0.01 2-Scf steps: MixRho 0.01 0.00 2-Scf steps: exchange/correlation 0.05 0.01 @@ -643,17 +646,17 @@ WriteRestart: writing took 0.0 seconds 3-ReinitIonicPotentials: GetNlop 0.00 0.00 3-ReinitIonicPotentials: GetWeight 0.04 0.01 3-ReinitIonicPotentials: get_QI 0.02 0.00 - 3-ReinitIonicPotentials: get_qqq 0.08 0.01 + 3-ReinitIonicPotentials: get_qqq 0.07 0.01 3-ReinitIonicPotentials: init_nuc 0.01 0.00 -4-Diagonalization 0.23 0.03 +4-Diagonalization 0.30 0.04 ----------------------------------------------------------------------------- - 4-Diagonalization: Eigensolver 0.00 0.00 - 4-Diagonalization: Hpsi 0.15 0.02 + 4-Diagonalization: Eigensolver 0.02 0.00 + 4-Diagonalization: Hpsi 0.18 0.03 4-Diagonalization: Update orbitals 0.01 0.00 - 4-Diagonalization: dsygvx/zhegvx/folded 0.00 0.00 - 4-Diagonalization: lapack 0.00 0.00 - 4-Diagonalization: matrix setup/reduce 0.07 0.01 + 4-Diagonalization: dsygvx/zhegvx/folded 0.01 0.00 + 4-Diagonalization: lapack 0.02 0.00 + 4-Diagonalization: matrix setup/reduce 0.09 0.01 5-Functional 0.06 0.01 ----------------------------------------------------------------------------- @@ -665,43 +668,43 @@ WriteRestart: writing took 0.0 seconds 5-Functional: vxc local 0.01 0.00 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 8.87 1.27 +6-Davidson 10.46 1.49 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 0.71 0.10 - 6-Davidson: apply hamiltonian 2.27 0.32 - 6-Davidson: diagonalization 0.24 0.03 - 6-Davidson: generate residuals 0.16 0.02 - 6-Davidson: matrix setup/reduce 1.03 0.15 - 6-Davidson: normalization 1.12 0.16 - 6-Davidson: precondition 3.18 0.45 + 6-Davidson: Betaxpsi 0.67 0.10 + 6-Davidson: apply hamiltonian 2.67 0.38 + 6-Davidson: diagonalization 0.57 0.08 + 6-Davidson: generate residuals 0.21 0.03 + 6-Davidson: matrix setup/reduce 1.33 0.19 + 6-Davidson: normalization 1.10 0.16 + 6-Davidson: precondition 3.62 0.52 6-Davidson: refresh h_psi and s_psi 0.03 0.00 6-Davidson: reset hr,sr,vr 0.00 0.00 6-Davidson: rotate orbitals 0.07 0.01 -AppNls 0.37 0.05 +AppNls 0.41 0.06 ----------------------------------------------------------------------------- AppNls: data_rearrange 0.00 0.00 --------------------------------------------------------------------------- AppNls: data_rearrange: alloc and zeros 0.00 0.00 AppNls: data_rearrange: dnm 0.00 0.00 AppNls: data_rearrange: sint 0.00 0.00 - AppNls: ns 0.16 0.02 + AppNls: ns 0.17 0.02 AppNls: ns_work 0.00 0.00 - AppNls: nv 0.17 0.02 + AppNls: nv 0.20 0.03 AppNls: nv_work 0.00 0.00 App_gradient 0.01 0.00 -Compute Hpsi 0.15 0.02 +Compute Hpsi 0.18 0.03 ----------------------------------------------------------------------------- Compute Hpsi: AppNls 0.02 0.00 - Compute Hpsi: Threaded Apply H 0.13 0.02 + Compute Hpsi: Threaded Apply H 0.16 0.02 -GlobalSums 0.11 0.02 +GlobalSums 0.10 0.01 -Init 0.65 0.09 +Init 0.83 0.12 -Init Voronoi 0.06 0.01 +Init Voronoi 0.09 0.01 Mix rho 0.01 0.00 ----------------------------------------------------------------------------- @@ -722,5 +725,5 @@ radial beta 0.03 0.00 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 1.92 1.92 1.92 +GlobalSums 2.15 2.15 2.15 ----------------------------------------------------------------------------- diff --git a/tests/RMG/Diamond2/input b/tests/RMG/Diamond2/input index 5cc01f71a..191da3ffd 100644 --- a/tests/RMG/Diamond2/input +++ b/tests/RMG/Diamond2/input @@ -9,7 +9,7 @@ localize_projectors = "false" compressed_infile = "false" compressed_outfile = "false" -test_energy = "-11.38936482" +test_energy = "-11.38934618" test_steps = "8" test_steps_tolerance = "2" diff --git a/tests/RMG/Diamond2/input.ref.log b/tests/RMG/Diamond2/input.ref.log index 89005e92c..5c0b5fa14 100644 --- a/tests/RMG/Diamond2/input.ref.log +++ b/tests/RMG/Diamond2/input.ref.log @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: 5.5.0-develop-221f9f12 -Build Date: May 6 2024 12:58:47 -Start time: Mon May 6 15:38:36 2024 +Code Revision: 6.1.0-develop-97c024da +Build Date: Jun 20 2024 17:43:18 +Start time: Thu Jun 20 17:45:57 2024 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -104,11 +104,14 @@ SCF Cycle Settings Hartree Solver: PFFT Interpolation type: FFT +Adaptive Interpolation + On: cmix 1.226364106 + Finite Difference parameters Kohn Sham FD Order: 8 Force Gradient Order: 8 Adaptive Finite Differencing: On - Adaptive CFAC: 0.450276562 + Adaptive CFAC: 0.458331312 Subspace Diagonalization Options Frequency: every 1 SCF step(s) @@ -174,56 +177,56 @@ Diagonalization using lapack for step=0 count=1 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 -1 0] -8.4356 [2.000] 12.3518 [2.000] 12.3518 [2.000] 12.3518 [2.000] 18.7490 [0.000] -[kpt 0 -1 1] 18.7490 [0.000] 18.7490 [0.000] 26.9964 [0.000] +[kpt 0 -1 0] -8.4356 [2.000] 12.3520 [2.000] 12.3520 [2.000] 12.3520 [2.000] 18.7493 [0.000] +[kpt 0 -1 1] 18.7493 [0.000] 18.7493 [0.000] 26.9965 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 -1 0] -6.7045 [2.000] 6.1038 [2.000] 10.5756 [2.000] 10.5756 [2.000] 21.2399 [0.000] -[kpt 1 -1 1] 21.2399 [0.000] 21.9881 [0.000] 28.7697 [0.000] +[kpt 1 -1 0] -6.7045 [2.000] 6.1039 [2.000] 10.5758 [2.000] 10.5758 [2.000] 21.2402 [0.000] +[kpt 1 -1 1] 21.2402 [0.000] 21.9883 [0.000] 28.7700 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 -1 0] -3.0919 [2.000] -0.0758 [2.000] 9.4980 [2.000] 9.4980 [2.000] 22.7784 [0.000] -[kpt 2 -1 1] 22.7784 [0.000] 23.1311 [0.000] 31.4482 [0.000] +[kpt 2 -1 0] -3.0919 [2.000] -0.0758 [2.000] 9.4981 [2.000] 9.4982 [2.000] 22.7787 [0.000] +[kpt 2 -1 1] 22.7787 [0.000] 23.1312 [0.000] 31.4484 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 -1 0] -6.1293 [2.000] 7.8442 [2.000] 8.2749 [2.000] 8.2749 [2.000] 18.4393 [0.000] -[kpt 3 -1 1] 24.8037 [0.000] 24.8037 [0.000] 27.0594 [0.000] +[kpt 3 -1 0] -6.1293 [2.000] 7.8443 [2.000] 8.2750 [2.000] 8.2750 [2.000] 18.4395 [0.000] +[kpt 3 -1 1] 24.8041 [0.000] 24.8041 [0.000] 27.0596 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 -1 0] -2.6497 [2.000] 1.9740 [2.000] 5.8075 [2.000] 7.5278 [2.000] 21.4538 [0.000] -[kpt 4 -1 1] 26.2153 [0.000] 26.3200 [0.000] 28.8736 [0.000] +[kpt 4 -1 0] -2.6496 [2.000] 1.9740 [2.000] 5.8076 [2.000] 7.5279 [2.000] 21.4540 [0.000] +[kpt 4 -1 1] 26.2155 [0.000] 26.3203 [0.000] 28.8739 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.250000 -0.250000 -[kpt 5 -1 0] -4.0762 [2.000] 3.8212 [2.000] 5.1675 [2.000] 9.3176 [2.000] 22.7992 [0.000] -[kpt 5 -1 1] 23.3729 [0.000] 26.4540 [0.000] 28.9469 [0.000] +[kpt 5 -1 0] -4.0762 [2.000] 3.8212 [2.000] 5.1675 [2.000] 9.3177 [2.000] 22.7994 [0.000] +[kpt 5 -1 1] 23.3732 [0.000] 26.4543 [0.000] 28.9472 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.500000 0.500000 -[kpt 6 -1 0] -0.0650 [2.000] -0.0643 [2.000] 6.1920 [2.000] 6.1920 [2.000] 21.1614 [0.000] -[kpt 6 -1 1] 21.1663 [0.000] 29.2144 [0.000] 29.2144 [0.000] +[kpt 6 -1 0] -0.0650 [2.000] -0.0643 [2.000] 6.1921 [2.000] 6.1921 [2.000] 21.1615 [0.000] +[kpt 6 -1 1] 21.1664 [0.000] 29.2147 [0.000] 29.2147 [0.000] @@ -231,358 +234,328 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.500000 -0.250000 [kpt 7 -1 0] 0.5664 [2.000] 0.5672 [2.000] 4.4405 [2.000] 4.4411 [2.000] 26.2207 [0.000] -[kpt 7 -1 1] 26.2296 [0.000] 27.0299 [0.000] 27.0351 [0.000] +[kpt 7 -1 1] 26.2297 [0.000] 27.0301 [0.000] 27.0351 [0.000] Davidson converged in 4 steps -FERMI ENERGY = 12.04593415 eV -@@ EIGENVALUE SUM = 0.996608 Ha +FERMI ENERGY = 12.04613502 eV +@@ EIGENVALUE SUM = 0.996629 Ha @@ ION_ION = -12.825710 Ha @@ ELECTROSTATIC = -0.636356 Ha @@ VXC = -4.497077 Ha @@ EXC = -3.444433 Ha -@@ TOTAL ENERGY = -11.412814 Ha +@@ TOTAL ENERGY = -11.412792 Ha @@ estimated error = **************** Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 2 files = 0.6 Mb -WriteData: writing took 0.0 seconds, writing speed 1313.699 Mbps +WriteData: writing took 0.0 seconds, writing speed 1277.848 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -8.9169 [2.000] 12.0458 [2.000] 12.0459 [2.000] 12.0459 [2.000] 18.0791 [0.000] -[kpt 0 0 1] 18.0791 [0.000] 18.0869 [0.000] 25.7315 [0.000] +[kpt 0 0 0] -8.9168 [2.000] 12.0460 [2.000] 12.0461 [2.000] 12.0461 [2.000] 18.0793 [0.000] +[kpt 0 0 1] 18.0793 [0.000] 18.0871 [0.000] 25.7316 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 0 0] -7.2274 [2.000] 5.7561 [2.000] 10.3850 [2.000] 10.3851 [2.000] 20.2924 [0.000] -[kpt 1 0 1] 20.3021 [0.000] 20.6871 [0.000] 27.3950 [0.000] +[kpt 1 0 0] -7.2274 [2.000] 5.7562 [2.000] 10.3851 [2.000] 10.3853 [2.000] 20.2935 [0.000] +[kpt 1 0 1] 20.3023 [0.000] 20.6883 [0.000] 27.4045 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 0 0] -3.3053 [2.000] -0.7988 [2.000] 9.3473 [2.000] 9.3473 [2.000] 21.2066 [0.000] -[kpt 2 0 1] 21.2067 [0.000] 21.5341 [0.000] 29.3549 [0.000] +[kpt 2 0 0] -3.3053 [2.000] -0.7988 [2.000] 9.3474 [2.000] 9.3475 [2.000] 21.2069 [0.000] +[kpt 2 0 1] 21.2071 [0.000] 21.5343 [0.000] 29.3653 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 0 0] -6.6661 [2.000] 7.6584 [2.000] 8.1343 [2.000] 8.1343 [2.000] 17.2168 [0.000] -[kpt 3 0 1] 23.8662 [0.000] 23.8739 [0.000] 24.8992 [0.000] +[kpt 3 0 0] -6.6661 [2.000] 7.6585 [2.000] 8.1344 [2.000] 8.1345 [2.000] 17.2174 [0.000] +[kpt 3 0 1] 23.8665 [0.000] 23.8742 [0.000] 24.9000 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 0 0] -3.0139 [2.000] 1.6320 [2.000] 5.6176 [2.000] 7.3830 [2.000] 19.1566 [0.000] -[kpt 4 0 1] 24.6487 [0.000] 25.2665 [0.000] 26.2133 [0.000] +[kpt 4 0 0] -3.0138 [2.000] 1.6320 [2.000] 5.6177 [2.000] 7.3831 [2.000] 19.1551 [0.000] +[kpt 4 0 1] 24.6521 [0.000] 25.2664 [0.000] 26.1765 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.250000 -0.250000 -[kpt 5 0 0] -4.5279 [2.000] 3.6275 [2.000] 4.8345 [2.000] 9.1619 [2.000] 20.8030 [0.000] -[kpt 5 0 1] 22.4357 [0.000] 24.9083 [0.000] 26.7869 [0.000] +[kpt 5 0 0] -4.5279 [2.000] 3.6275 [2.000] 4.8346 [2.000] 9.1621 [2.000] 20.8031 [0.000] +[kpt 5 0 1] 22.4359 [0.000] 24.9069 [0.000] 26.7870 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.500000 0.500000 -[kpt 6 0 0] -0.3659 [2.000] -0.3648 [2.000] 6.0086 [2.000] 6.0086 [2.000] 17.7557 [0.000] -[kpt 6 0 1] 17.7642 [0.000] 28.8590 [0.000] 28.8634 [0.000] +[kpt 6 0 0] -0.3658 [2.000] -0.3647 [2.000] 6.0087 [2.000] 6.0087 [2.000] 17.7640 [0.000] +[kpt 6 0 1] 18.1822 [0.000] 28.8593 [0.000] 28.8644 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.500000 -0.250000 -[kpt 7 0 0] 0.3520 [2.000] 0.3530 [2.000] 4.1811 [2.000] 4.1821 [2.000] 24.0967 [0.000] -[kpt 7 0 1] 24.1698 [0.000] 24.8588 [0.000] 24.9159 [0.000] +[kpt 7 0 0] 0.3520 [2.000] 0.3530 [2.000] 4.1811 [2.000] 4.1820 [2.000] 23.9755 [0.000] +[kpt 7 0 1] 24.1282 [0.000] 24.8585 [0.000] 24.8955 [0.000] Total charge in supercell = 8.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.04 scf time: 0.09 secs RMS[dV]: ******** ] + quench: [md: 0/100 scf: 0/100 step time: 0.13 scf time: 0.18 secs RMS[dV]: ******** ] -average potential = -6.25e-17 +average potential = -1.35e-15 Davidson converged in 2 steps -FERMI ENERGY = 12.93590312 eV -@@ EIGENVALUE SUM = 1.194617 Ha +FERMI ENERGY = 12.93618652 eV +@@ EIGENVALUE SUM = 1.194655 Ha @@ ION_ION = -12.825710 Ha -@@ ELECTROSTATIC = -0.832264 Ha -@@ VXC = -4.585568 Ha -@@ EXC = -3.514384 Ha -@@ TOTAL ENERGY = -11.392173 Ha +@@ ELECTROSTATIC = -0.832283 Ha +@@ VXC = -4.585570 Ha +@@ EXC = -3.514385 Ha +@@ TOTAL ENERGY = -11.392152 Ha @@ estimated error = 6.21e-02 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 1/100 step time: 0.03 scf time: 0.12 secs RMS[dV]: 6.41e-02 ] + quench: [md: 0/100 scf: 1/100 step time: 0.04 scf time: 0.23 secs RMS[dV]: 6.41e-02 ] -average potential = -1.08e-15 +average potential = -6.25e-17 Davidson converged in 1 steps -FERMI ENERGY = 13.50596004 eV -@@ EIGENVALUE SUM = 1.323877 Ha +FERMI ENERGY = 13.50640711 eV +@@ EIGENVALUE SUM = 1.323954 Ha @@ ION_ION = -12.825710 Ha -@@ ELECTROSTATIC = -0.971995 Ha -@@ VXC = -4.652070 Ha -@@ EXC = -3.567453 Ha -@@ TOTAL ENERGY = -11.389211 Ha +@@ ELECTROSTATIC = -0.972056 Ha +@@ VXC = -4.652088 Ha +@@ EXC = -3.567468 Ha +@@ TOTAL ENERGY = -11.389191 Ha @@ estimated error = 9.77e-03 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 2/100 step time: 0.03 scf time: 0.16 secs RMS[dV]: 2.51e-02 ] + quench: [md: 0/100 scf: 2/100 step time: 0.05 scf time: 0.28 secs RMS[dV]: 2.52e-02 ] -average potential = 9.71e-16 +average potential = -1.92e-15 Davidson converged in 3 steps -FERMI ENERGY = 13.53204512 eV -@@ EIGENVALUE SUM = 1.330626 Ha +FERMI ENERGY = 13.53281625 eV +@@ EIGENVALUE SUM = 1.330773 Ha @@ ION_ION = -12.825710 Ha -@@ ELECTROSTATIC = -0.979720 Ha -@@ VXC = -4.656578 Ha -@@ EXC = -3.571155 Ha -@@ TOTAL ENERGY = -11.389382 Ha +@@ ELECTROSTATIC = -0.979860 Ha +@@ VXC = -4.656632 Ha +@@ EXC = -3.571199 Ha +@@ TOTAL ENERGY = -11.389364 Ha @@ estimated error = 7.48e-05 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 3/100 step time: 0.04 scf time: 0.19 secs RMS[dV]: 3.92e-03 ] + quench: [md: 0/100 scf: 3/100 step time: 0.05 scf time: 0.33 secs RMS[dV]: 3.93e-03 ] -average potential = 5.27e-16 +average potential = 6.73e-16 Davidson converged in 1 steps -FERMI ENERGY = 13.51289466 eV -@@ EIGENVALUE SUM = 1.326439 Ha +FERMI ENERGY = 13.51324016 eV +@@ EIGENVALUE SUM = 1.326491 Ha @@ ION_ION = -12.825710 Ha -@@ ELECTROSTATIC = -0.975089 Ha -@@ VXC = -4.654524 Ha -@@ EXC = -3.569533 Ha -@@ TOTAL ENERGY = -11.389369 Ha -@@ estimated error = 2.34e-05 Ha +@@ ELECTROSTATIC = -0.975123 Ha +@@ VXC = -4.654529 Ha +@@ EXC = -3.569538 Ha +@@ TOTAL ENERGY = -11.389351 Ha +@@ estimated error = 2.41e-05 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 4/100 step time: 0.03 scf time: 0.22 secs RMS[dV]: 1.05e-03 ] + quench: [md: 0/100 scf: 4/100 step time: 0.06 scf time: 0.39 secs RMS[dV]: 1.07e-03 ] -average potential = -1.26e-15 +average potential = 2.08e-15 Davidson converged in 2 steps -FERMI ENERGY = 13.50357996 eV -@@ EIGENVALUE SUM = 1.324390 Ha +FERMI ENERGY = 13.50410386 eV +@@ EIGENVALUE SUM = 1.324480 Ha @@ ION_ION = -12.825710 Ha -@@ ELECTROSTATIC = -0.972826 Ha -@@ VXC = -4.653530 Ha -@@ EXC = -3.568749 Ha -@@ TOTAL ENERGY = -11.389365 Ha -@@ estimated error = 2.84e-06 Ha +@@ ELECTROSTATIC = -0.972902 Ha +@@ VXC = -4.653552 Ha +@@ EXC = -3.568767 Ha +@@ TOTAL ENERGY = -11.389347 Ha +@@ estimated error = 2.82e-06 Ha Charge density mixing: Broyden KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 5 0] -8.0619 [2.000] 13.5036 [2.000] 13.5036 [2.000] 13.5036 [2.000] 19.1202 [0.000] -[kpt 0 5 1] 19.1202 [0.000] 19.1208 [0.000] 27.0581 [0.000] +[kpt 0 5 0] -8.0617 [2.000] 13.5041 [2.000] 13.5041 [2.000] 13.5041 [2.000] 19.1207 [0.000] +[kpt 0 5 1] 19.1207 [0.000] 19.1212 [0.000] 27.0586 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 5 0] -6.3376 [2.000] 6.8828 [2.000] 11.7425 [2.000] 11.7425 [2.000] 21.3343 [0.000] -[kpt 1 5 1] 21.3343 [0.000] 21.7528 [0.000] 28.2755 [0.000] +[kpt 1 5 0] -6.3374 [2.000] 6.8831 [2.000] 11.7430 [2.000] 11.7430 [2.000] 21.3347 [0.000] +[kpt 1 5 1] 21.3347 [0.000] 21.7532 [0.000] 28.2761 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 5 0] -2.2349 [2.000] 0.0463 [2.000] 10.6798 [2.000] 10.6798 [2.000] 22.0086 [0.000] -[kpt 2 5 1] 22.0086 [0.000] 22.5124 [0.000] 29.2679 [0.000] +[kpt 2 5 0] -2.2346 [2.000] 0.0465 [2.000] 10.6802 [2.000] 10.6802 [2.000] 22.0090 [0.000] +[kpt 2 5 1] 22.0090 [0.000] 22.5128 [0.000] 29.2688 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 5 0] -5.7655 [2.000] 8.9927 [2.000] 9.3464 [2.000] 9.3464 [2.000] 17.9916 [0.000] -[kpt 3 5 1] 23.8487 [0.000] 25.1563 [0.000] 25.1565 [0.000] +[kpt 3 5 0] -5.7653 [2.000] 8.9931 [2.000] 9.3468 [2.000] 9.3468 [2.000] 17.9919 [0.000] +[kpt 3 5 1] 23.8489 [0.000] 25.1570 [0.000] 25.1571 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 5 0] -2.0019 [2.000] 2.6709 [2.000] 6.7269 [2.000] 8.5860 [2.000] 19.6423 [0.000] -[kpt 4 5 1] 25.0212 [0.000] 26.3833 [0.000] 26.9442 [0.000] +[kpt 4 5 0] -2.0017 [2.000] 2.6712 [2.000] 6.7272 [2.000] 8.5863 [2.000] 19.6426 [0.000] +[kpt 4 5 1] 25.0216 [0.000] 26.3838 [0.000] 26.9447 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.250000 -0.250000 -[kpt 5 5 0] -3.5681 [2.000] 4.7767 [2.000] 5.8439 [2.000] 10.4661 [2.000] 21.5022 [0.000] -[kpt 5 5 1] 23.5655 [0.000] 25.9541 [0.000] 27.5480 [0.000] +[kpt 5 5 0] -3.5679 [2.000] 4.7770 [2.000] 5.8441 [2.000] 10.4665 [2.000] 21.5024 [0.000] +[kpt 5 5 1] 23.5660 [0.000] 25.9546 [0.000] 27.5485 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.500000 0.500000 -[kpt 6 5 0] 0.7005 [2.000] 0.7014 [2.000] 7.1529 [2.000] 7.1529 [2.000] 18.3221 [0.000] -[kpt 6 5 1] 18.3224 [0.000] 30.3965 [0.000] 30.3966 [0.000] +[kpt 6 5 0] 0.7007 [2.000] 0.7016 [2.000] 7.1532 [2.000] 7.1532 [2.000] 18.3210 [0.000] +[kpt 6 5 1] 18.3224 [0.000] 30.3971 [0.000] 30.3972 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.500000 -0.250000 -[kpt 7 5 0] 1.5078 [2.000] 1.5086 [2.000] 5.1103 [2.000] 5.1112 [2.000] 24.1799 [0.000] -[kpt 7 5 1] 24.1825 [0.000] 25.9350 [0.000] 25.9407 [0.000] +[kpt 7 5 0] 1.5080 [2.000] 1.5089 [2.000] 5.1105 [2.000] 5.1114 [2.000] 24.1798 [0.000] +[kpt 7 5 1] 24.1827 [0.000] 25.9354 [0.000] 25.9411 [0.000] Total charge in supercell = 8.00000000 - quench: [md: 0/100 scf: 5/100 step time: 0.03 scf time: 0.25 secs RMS[dV]: 3.16e-04 ] - - -average potential = 1.13e-15 -Davidson converged in 2 steps - -FERMI ENERGY = 13.50500590 eV -@@ EIGENVALUE SUM = 1.324719 Ha -@@ ION_ION = -12.825710 Ha -@@ ELECTROSTATIC = -0.973190 Ha -@@ VXC = -4.653718 Ha -@@ EXC = -3.568902 Ha -@@ TOTAL ENERGY = -11.389364 Ha -@@ estimated error = 3.88e-08 Ha -Charge density mixing: Broyden - quench: [md: 0/100 scf: 6/100 step time: 0.03 scf time: 0.28 secs RMS[dV]: 6.96e-05 ] - - -average potential = -6.94e-18 -Davidson converged in 3 steps - -FERMI ENERGY = 13.50433157 eV -@@ EIGENVALUE SUM = 1.324569 Ha -@@ ION_ION = -12.825710 Ha -@@ ELECTROSTATIC = -0.973025 Ha -@@ VXC = -4.653639 Ha -@@ EXC = -3.568839 Ha -@@ TOTAL ENERGY = -11.389365 Ha -@@ estimated error = 1.43e-09 Ha -Charge density mixing: Broyden - quench: [md: 0/100 scf: 7/100 step time: 0.04 scf time: 0.32 secs RMS[dV]: 2.20e-05 ] + quench: [md: 0/100 scf: 5/100 step time: 0.13 scf time: 0.51 secs RMS[dV]: 3.19e-04 ] -average potential = 2.34e-15 +average potential = -6.25e-16 Davidson converged in 2 steps -FERMI ENERGY = 13.50501359 eV -@@ EIGENVALUE SUM = 1.324718 Ha +FERMI ENERGY = 13.50529819 eV +@@ EIGENVALUE SUM = 1.324757 Ha @@ ION_ION = -12.825710 Ha -@@ ELECTROSTATIC = -0.973189 Ha +@@ ELECTROSTATIC = -0.973209 Ha @@ VXC = -4.653713 Ha -@@ EXC = -3.568897 Ha -@@ TOTAL ENERGY = -11.389365 Ha -@@ estimated error = 8.37e-09 Ha +@@ EXC = -3.568898 Ha +@@ TOTAL ENERGY = -11.389346 Ha +@@ estimated error = 2.97e-08 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 8/100 step time: 0.03 scf time: 0.35 secs RMS[dV]: 1.51e-05 ] + quench: [md: 0/100 scf: 6/100 step time: 0.06 scf time: 0.57 secs RMS[dV]: 6.37e-05 ] - Convergence criterion reached: Energy variation (7.94e-10) is lower than threshold (1.00e-09) + Convergence criterion reached: Energy variation (8.27e-10) is lower than threshold (1.00e-09) potential convergence has been achieved. stopping ... -[ 0 9 9 1 ] common_prototypes1.h: -final total energy from eig sum = -11.38936482 Ha +[ 0 7 7 2 ] common_prototypes1.h: +final total energy from eig sum = -11.38934618 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 9 0] -8.0610 [2.000] 13.5050 [2.000] 13.5050 [2.000] 13.5050 [2.000] 19.1209 [0.000] -[kpt 0 9 1] 19.1209 [0.000] 19.1210 [0.000] 27.0591 [0.000] +[kpt 0 7 0] -8.0610 [2.000] 13.5053 [2.000] 13.5053 [2.000] 13.5053 [2.000] 19.1213 [0.000] +[kpt 0 7 1] 19.1213 [0.000] 19.1216 [0.000] 27.0594 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 9 0] -6.3367 [2.000] 6.8839 [2.000] 11.7439 [2.000] 11.7439 [2.000] 21.3353 [0.000] -[kpt 1 9 1] 21.3353 [0.000] 21.7537 [0.000] 28.2766 [0.000] +[kpt 1 7 0] -6.3366 [2.000] 6.8841 [2.000] 11.7441 [2.000] 11.7441 [2.000] 21.3356 [0.000] +[kpt 1 7 1] 21.3356 [0.000] 21.7540 [0.000] 28.2770 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 9 0] -2.2338 [2.000] 0.0472 [2.000] 10.6811 [2.000] 10.6811 [2.000] 22.0096 [0.000] -[kpt 2 9 1] 22.0096 [0.000] 22.5130 [0.000] 29.2687 [0.000] +[kpt 2 7 0] -2.2337 [2.000] 0.0473 [2.000] 10.6813 [2.000] 10.6813 [2.000] 22.0098 [0.000] +[kpt 2 7 1] 22.0098 [0.000] 22.5134 [0.000] 29.2692 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 9 0] -5.7645 [2.000] 8.9940 [2.000] 9.3476 [2.000] 9.3476 [2.000] 17.9921 [0.000] -[kpt 3 9 1] 23.8494 [0.000] 25.1573 [0.000] 25.1573 [0.000] +[kpt 3 7 0] -5.7645 [2.000] 8.9942 [2.000] 9.3478 [2.000] 9.3478 [2.000] 17.9924 [0.000] +[kpt 3 7 1] 23.8495 [0.000] 25.1578 [0.000] 25.1579 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 9 0] -2.0009 [2.000] 2.6720 [2.000] 6.7280 [2.000] 8.5872 [2.000] 19.6413 [0.000] -[kpt 4 9 1] 25.0221 [0.000] 26.3843 [0.000] 26.9452 [0.000] +[kpt 4 7 0] -2.0009 [2.000] 2.6721 [2.000] 6.7281 [2.000] 8.5873 [2.000] 19.6421 [0.000] +[kpt 4 7 1] 25.0223 [0.000] 26.3847 [0.000] 26.9456 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.250000 -0.250000 -[kpt 5 9 0] -3.5672 [2.000] 4.7779 [2.000] 5.8449 [2.000] 10.4674 [2.000] 21.5027 [0.000] -[kpt 5 9 1] 23.5655 [0.000] 25.9549 [0.000] 27.5486 [0.000] +[kpt 5 7 0] -3.5671 [2.000] 4.7780 [2.000] 5.8450 [2.000] 10.4676 [2.000] 21.5030 [0.000] +[kpt 5 7 1] 23.5663 [0.000] 25.9554 [0.000] 27.5491 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.500000 0.500000 -[kpt 6 9 0] 0.7015 [2.000] 0.7024 [2.000] 7.1540 [2.000] 7.1540 [2.000] 18.3217 [0.000] -[kpt 6 9 1] 18.3225 [0.000] 30.3972 [0.000] 30.3973 [0.000] +[kpt 6 7 0] 0.7016 [2.000] 0.7025 [2.000] 7.1542 [2.000] 7.1542 [2.000] 18.3216 [0.000] +[kpt 6 7 1] 18.3228 [0.000] 30.3979 [0.000] 30.3979 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.500000 -0.250000 -[kpt 7 9 0] 1.5089 [2.000] 1.5098 [2.000] 5.1113 [2.000] 5.1122 [2.000] 24.1803 [0.000] -[kpt 7 9 1] 24.1830 [0.000] 25.9360 [0.000] 25.9418 [0.000] +[kpt 7 7 0] 1.5090 [2.000] 1.5098 [2.000] 5.1113 [2.000] 5.1122 [2.000] 24.1804 [0.000] +[kpt 7 7 1] 24.1832 [0.000] 25.9362 [0.000] 25.9420 [0.000] Total charge in supercell = 8.00000000 - volume and energy per atom = 5.62109896 -154.96019267 eV + volume and energy per atom = 5.62109896 -154.95993905 eV Vdd took 0.000041 seconds WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 2 files = 0.6 Mb -WriteData: writing took 0.0 seconds, writing speed 1335.104 Mbps +WriteData: writing took 0.0 seconds, writing speed 951.431 Mbps WriteRestart: writing took 0.0 seconds @@ -592,34 +565,34 @@ WriteRestart: writing took 0.0 seconds @ION Ion Species X Y Z Charge FX FY FZ Movable @ION 1 C 1.6800000 1.6800000 1.6800000 -0.029 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 2 C 0.0000000 0.0000000 0.0000000 0.029 -0.0000000 -0.0000000 -0.0000000 1 1 1 +@ION 2 C 0.0000000 0.0000000 0.0000000 0.029 0.0000000 0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 mean FZ = 0.00000000 Ha/a0 - max FX = 0.00000000 Ha/a0 (ion 2) - max FY = 0.00000000 Ha/a0 (ion 2) - max FZ = 0.00000000 Ha/a0 (ion 2) + max FX = 0.00000000 Ha/a0 (ion 1) + max FY = 0.00000000 Ha/a0 (ion 1) + max FZ = 0.00000000 Ha/a0 (ion 1) max F[x,y,z] = 0.00000000 Ha/a0 - max |F| = 0.00000000 Ha/a0 (ion 2) + max |F| = 0.00000000 Ha/a0 (ion 1) WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 2 files = 0.6 Mb -WriteData: writing took 0.0 seconds, writing speed 1120.574 Mbps +WriteData: writing took 0.0 seconds, writing speed 1168.513 Mbps WriteRestart: writing took 0.0 seconds --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 1.01 0.11 +1-TOTAL 1.63 0.23 ----------------------------------------------------------------------------- - 1-TOTAL: Init 0.58 0.06 - 1-TOTAL: run 0.43 0.05 + 1-TOTAL: Init 0.94 0.13 + 1-TOTAL: run 0.69 0.10 --------------------------------------------------------------------------- 1-TOTAL: run: Force 0.06 0.01 - 1-TOTAL: run: Scf steps 0.30 0.03 + 1-TOTAL: run: Scf steps 0.52 0.07 2-Force 0.06 0.01 ----------------------------------------------------------------------------- @@ -637,9 +610,9 @@ WriteRestart: writing took 0.0 seconds 2-Force: non-local-veff grad 0.00 0.00 2-Force: symmetrization 0.00 0.00 -2-Init 0.58 0.06 +2-Init 0.94 0.13 ----------------------------------------------------------------------------- - 2-Init: KpointClass 0.32 0.04 + 2-Init: KpointClass 0.51 0.07 2-Init: LcaoGetPsi 0.00 0.00 2-Init: LcaoGetRho 0.05 0.01 2-Init: ReinitIonicPotentials 0.00 0.00 @@ -647,17 +620,17 @@ WriteRestart: writing took 0.0 seconds 2-Init: exchange/correlation 0.01 0.00 2-Init: hartree 0.00 0.00 2-Init: normalization 0.00 0.00 - 2-Init: radial potentials 0.15 0.02 + 2-Init: radial potentials 0.16 0.02 2-Init: subdiag 0.00 0.00 2-Init: weights 0.00 0.00 -2-Scf steps 0.30 0.03 +2-Scf steps 0.52 0.07 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 0.09 0.01 - 2-Scf steps: GetNewRho 0.06 0.01 + 2-Scf steps: Davidson 0.11 0.02 + 2-Scf steps: GetNewRho 0.12 0.02 2-Scf steps: Hartree 0.02 0.00 - 2-Scf steps: MixRho 0.01 0.00 - 2-Scf steps: exchange/correlation 0.06 0.01 + 2-Scf steps: MixRho 0.02 0.00 + 2-Scf steps: exchange/correlation 0.05 0.01 3-ReinitIonicPotentials 0.00 0.00 ----------------------------------------------------------------------------- @@ -676,28 +649,28 @@ WriteRestart: writing took 0.0 seconds 4-Diagonalization: lapack 0.00 0.00 4-Diagonalization: matrix setup/reduce 0.00 0.00 -5-Functional 0.06 0.01 +5-Functional 0.05 0.01 ----------------------------------------------------------------------------- 5-Functional: apply gradient 0.01 0.00 5-Functional: apply laplacian 0.00 0.00 5-Functional: libxc 0.03 0.00 - 5-Functional: vxc 0.06 0.01 - 5-Functional: vxc grad 0.05 0.01 + 5-Functional: vxc 0.05 0.01 + 5-Functional: vxc grad 0.04 0.01 5-Functional: vxc local 0.01 0.00 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 0.09 0.01 +6-Davidson 0.11 0.02 ----------------------------------------------------------------------------- 6-Davidson: Betaxpsi 0.00 0.00 - 6-Davidson: apply hamiltonian 0.04 0.00 - 6-Davidson: diagonalization 0.00 0.00 + 6-Davidson: apply hamiltonian 0.03 0.00 + 6-Davidson: diagonalization 0.01 0.00 6-Davidson: generate residuals 0.00 0.00 - 6-Davidson: matrix setup/reduce 0.01 0.00 + 6-Davidson: matrix setup/reduce 0.00 0.00 6-Davidson: normalization 0.00 0.00 - 6-Davidson: precondition 0.04 0.00 + 6-Davidson: precondition 0.05 0.01 6-Davidson: rotate orbitals 0.00 0.00 -AppNls 0.00 0.00 +AppNls 0.01 0.00 ----------------------------------------------------------------------------- AppNls: data_rearrange 0.00 0.00 --------------------------------------------------------------------------- @@ -716,11 +689,11 @@ Compute Hpsi 0.00 0.00 GlobalSums 0.02 0.00 -Init 0.26 0.03 +Init 0.43 0.06 Init Voronoi 0.05 0.01 -Mix rho 0.01 0.00 +Mix rho 0.02 0.00 ----------------------------------------------------------------------------- Mix rho: Broyden 0.01 0.00 @@ -733,7 +706,7 @@ VhPfft 0.01 0.00 Weight 0.00 0.00 -radial beta 0.11 0.01 +radial beta 0.12 0.02 ------------------------- TIMING INFORMATION FOR THREADS ------------------- diff --git a/tests/RMG/Fe_2atom/input b/tests/RMG/Fe_2atom/input index 1a9218d67..2461bceef 100644 --- a/tests/RMG/Fe_2atom/input +++ b/tests/RMG/Fe_2atom/input @@ -1,7 +1,7 @@ # Iron test cell. # -test_energy="-250.34841030" -test_steps = "37" +test_energy="-250.34839904" +test_steps = "16" test_steps_tolerance = "4" diff --git a/tests/RMG/Fe_2atom/input.ref.log b/tests/RMG/Fe_2atom/input.ref.log index 15f453dc3..044d13acc 100644 --- a/tests/RMG/Fe_2atom/input.ref.log +++ b/tests/RMG/Fe_2atom/input.ref.log @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: v5.3.0_46_gd7d714f1 -Build Date: Jun 6 2023 13:39:29 -Start time: Tue Jun 6 14:05:15 2023 +Code Revision: 6.1.0-develop-97c024da +Build Date: Jun 20 2024 17:43:18 +Start time: Thu Jun 20 17:49:00 2024 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -159,11 +159,14 @@ SCF Cycle Settings Hartree Solver: PFFT Interpolation type: FFT +Adaptive Interpolation + Off + Finite Difference parameters Kohn Sham FD Order: 8 Force Gradient Order: 8 Adaptive Finite Differencing: On - Adaptive CFAC: 0.135482506 + Adaptive CFAC: 0.142604084 Subspace Diagonalization Options Frequency: every 1 SCF step(s) @@ -284,19 +287,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 -1 0] -63.1922 [1.000] -63.0404 [1.000] -29.5282 [1.000] -29.5277 [1.000] -29.5275 [1.000] -[kpt 0 -1 1] -29.1846 [1.000] -29.1846 [1.000] -29.1845 [1.000] 9.4163 [1.000] 18.9853 [1.000] -[kpt 0 -1 2] 18.9884 [1.000] 21.3679 [1.000] 21.3680 [1.000] 21.3680 [1.000] 23.1602 [1.000] -[kpt 0 -1 3] 23.1608 [1.000] 24.2547 [1.000] 24.2548 [1.000] 24.2548 [1.000] 40.6030 [0.000] -[kpt 0 -1 4] 1066.1008 [0.000] 1294.0590 [0.000] 1447.2482 [0.000] 1600.6753 [0.000] +[kpt 0 -1 0] -63.2291 [1.000] -63.0405 [1.000] -29.6983 [1.000] -29.5274 [1.000] -29.5274 [1.000] +[kpt 0 -1 1] -29.1845 [1.000] -29.1845 [1.000] -29.1845 [1.000] 9.3757 [1.000] 16.0899 [1.000] +[kpt 0 -1 2] 16.1024 [1.000] 21.3680 [1.000] 21.3680 [1.000] 21.3680 [1.000] 23.1610 [1.000] +[kpt 0 -1 3] 23.1610 [1.000] 24.2548 [0.244] 24.2548 [0.244] 24.2548 [0.244] 28.1927 [0.000] +[kpt 0 -1 4] 36.8493 [0.000] 36.9141 [0.000] 40.6042 [0.000] 69.8418 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 -1 0] -59.5070 [1.000] -59.3496 [1.000] -25.9529 [1.000] -25.9522 [1.000] -25.9518 [1.000] -[kpt 0 -1 1] -25.5872 [1.000] -25.5871 [1.000] -25.5871 [1.000] 10.6390 [1.000] 21.8596 [1.000] -[kpt 0 -1 2] 21.8638 [1.000] 24.4451 [1.000] 24.4451 [1.000] 24.4452 [1.000] 26.3549 [0.000] -[kpt 0 -1 3] 26.3558 [0.000] 27.5342 [0.000] 27.5342 [0.000] 27.5343 [0.000] 42.2067 [0.000] -[kpt 0 -1 4] 1067.4790 [0.000] 1295.2951 [0.000] 1448.5683 [0.000] 1602.0356 [0.000] +[kpt 0 -1 0] -59.5618 [1.000] -59.3497 [1.000] -26.2068 [1.000] -25.9517 [1.000] -25.9517 [1.000] +[kpt 0 -1 1] -25.5870 [1.000] -25.5870 [1.000] -25.5870 [1.000] 10.5774 [1.000] 17.9727 [1.000] +[kpt 0 -1 2] 17.9888 [1.000] 24.4452 [0.000] 24.4452 [0.000] 24.4452 [0.000] 26.3560 [0.000] +[kpt 0 -1 3] 26.3560 [0.000] 27.5343 [0.000] 27.5343 [0.000] 27.5343 [0.000] 29.5366 [0.000] +[kpt 0 -1 4] 39.4488 [0.000] 39.5091 [0.000] 42.2090 [0.000] 71.3186 [0.000] @@ -306,19 +309,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 -1 0] -63.1834 [1.000] -63.0397 [1.000] -29.5392 [1.000] -29.5146 [1.000] -29.5144 [1.000] -[kpt 1 -1 1] -29.2167 [1.000] -29.1974 [1.000] -29.1973 [1.000] 9.7686 [1.000] 19.1524 [1.000] -[kpt 1 -1 2] 19.2310 [1.000] 21.3899 [1.000] 21.3900 [1.000] 21.4762 [1.000] 23.0093 [1.000] -[kpt 1 -1 3] 23.2236 [1.000] 24.0355 [1.000] 24.0355 [1.000] 24.1436 [1.000] 36.2120 [0.000] -[kpt 1 -1 4] 1005.2784 [0.000] 1341.5190 [0.000] 1409.7779 [0.000] 1613.2054 [0.000] +[kpt 1 -1 0] -63.2143 [1.000] -63.0460 [1.000] -29.6980 [1.000] -29.5143 [1.000] -29.5143 [1.000] +[kpt 1 -1 1] -29.2512 [1.000] -29.1972 [1.000] -29.1972 [1.000] 9.7121 [1.000] 16.1593 [1.000] +[kpt 1 -1 2] 16.3002 [1.000] 21.3900 [1.000] 21.3900 [1.000] 21.4763 [1.000] 23.0096 [1.000] +[kpt 1 -1 3] 23.2239 [1.000] 24.0356 [0.999] 24.0356 [0.999] 24.1437 [0.950] 26.9832 [0.000] +[kpt 1 -1 4] 36.9268 [0.000] 37.5564 [0.000] 41.7772 [0.000] 59.6917 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 -1 0] -59.4968 [1.000] -59.3462 [1.000] -25.9697 [1.000] -25.9383 [1.000] -25.9381 [1.000] -[kpt 1 -1 1] -25.6247 [1.000] -25.6008 [1.000] -25.6007 [1.000] 10.9979 [1.000] 22.0403 [1.000] -[kpt 1 -1 2] 22.1124 [1.000] 24.4681 [1.000] 24.4682 [1.000] 24.5610 [1.000] 26.1926 [0.000] -[kpt 1 -1 3] 26.4234 [0.000] 27.2990 [0.000] 27.2991 [0.000] 27.4153 [0.000] 37.7793 [0.000] -[kpt 1 -1 4] 1006.5822 [0.000] 1342.8730 [0.000] 1411.1109 [0.000] 1614.5427 [0.000] +[kpt 1 -1 0] -59.5428 [1.000] -59.3557 [1.000] -26.2074 [1.000] -25.9380 [1.000] -25.9380 [1.000] +[kpt 1 -1 1] -25.6776 [1.000] -25.6007 [1.000] -25.6007 [1.000] 10.9215 [1.000] 18.0077 [1.000] +[kpt 1 -1 2] 18.2027 [1.000] 24.4682 [0.000] 24.4682 [0.000] 24.5611 [0.000] 26.1931 [0.000] +[kpt 1 -1 3] 26.4238 [0.000] 27.2991 [0.000] 27.2991 [0.000] 27.4155 [0.000] 28.5453 [0.000] +[kpt 1 -1 4] 39.5035 [0.000] 39.9317 [0.000] 43.4157 [0.000] 61.1920 [0.000] @@ -328,19 +331,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 2 -1 0] -63.1591 [1.000] -63.0429 [1.000] -29.5577 [1.000] -29.4773 [1.000] -29.4770 [1.000] -[kpt 2 -1 1] -29.3007 [1.000] -29.2338 [1.000] -29.2337 [1.000] 10.8067 [1.000] 19.3089 [1.000] -[kpt 2 -1 2] 19.6169 [1.000] 21.4853 [1.000] 21.4854 [1.000] 21.7856 [1.000] 22.5737 [1.000] -[kpt 2 -1 3] 23.3785 [1.000] 23.4710 [1.000] 23.4713 [1.000] 23.8278 [1.000] 28.5342 [0.000] -[kpt 2 -1 4] 992.7790 [0.000] 1387.2737 [0.000] 1447.8537 [0.000] 1628.0275 [0.000] +[kpt 2 -1 0] -63.1870 [1.000] -63.0624 [1.000] -29.6901 [1.000] -29.4770 [1.000] -29.4770 [1.000] +[kpt 2 -1 1] -29.3620 [1.000] -29.2337 [1.000] -29.2337 [1.000] 10.6808 [1.000] 16.1206 [1.000] +[kpt 2 -1 2] 16.8884 [1.000] 21.4854 [1.000] 21.4854 [1.000] 21.7856 [1.000] 22.5745 [1.000] +[kpt 2 -1 3] 23.3776 [1.000] 23.4713 [1.000] 23.4713 [1.000] 23.8278 [1.000] 24.9470 [0.000] +[kpt 2 -1 4] 37.0330 [0.000] 38.2198 [0.000] 45.3981 [0.000] 50.2806 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 -1 0] -59.4687 [1.000] -59.3441 [1.000] -26.0012 [1.000] -25.8991 [1.000] -25.8987 [1.000] -[kpt 2 -1 1] -25.7227 [1.000] -25.6398 [1.000] -25.6398 [1.000] 12.0560 [1.000] 21.9421 [1.000] -[kpt 2 -1 2] 22.5401 [1.000] 24.5689 [1.000] 24.5690 [1.000] 24.8921 [0.903] 25.7233 [0.000] -[kpt 2 -1 3] 26.5861 [0.000] 26.6936 [0.000] 26.6939 [0.000] 27.0774 [0.000] 30.3396 [0.000] -[kpt 2 -1 4] 994.2098 [0.000] 1388.4982 [0.000] 1449.1176 [0.000] 1629.3274 [0.000] +[kpt 2 -1 0] -59.5106 [1.000] -59.3736 [1.000] -26.2010 [1.000] -25.8986 [1.000] -25.8986 [1.000] +[kpt 2 -1 1] -25.8169 [1.000] -25.6397 [1.000] -25.6397 [1.000] 11.9088 [1.000] 17.8265 [1.000] +[kpt 2 -1 2] 18.8437 [1.000] 24.5690 [0.000] 24.5690 [0.000] 24.8921 [0.000] 25.7245 [0.000] +[kpt 2 -1 3] 26.5837 [0.000] 26.6940 [0.000] 26.6940 [0.000] 26.9370 [0.000] 27.0775 [0.000] +[kpt 2 -1 4] 39.5444 [0.000] 40.2608 [0.000] 47.0710 [0.000] 51.7876 [0.000] @@ -350,19 +353,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 3 -1 0] -63.1248 [1.000] -63.0590 [1.000] -29.5497 [1.000] -29.4213 [1.000] -29.4209 [1.000] -[kpt 3 -1 1] -29.4059 [1.000] -29.2890 [1.000] -29.2889 [1.000] 12.4917 [1.000] 17.6061 [1.000] -[kpt 3 -1 2] 20.3076 [1.000] 21.7216 [1.000] 21.7216 [1.000] 21.9122 [1.000] 22.2506 [1.000] -[kpt 3 -1 3] 22.7751 [1.000] 22.7759 [1.000] 23.3562 [1.000] 23.5526 [1.000] 24.5655 [1.000] -[kpt 3 -1 4] 1077.6348 [0.000] 1157.9318 [0.000] 1268.3224 [0.000] 1304.2596 [0.000] +[kpt 3 -1 0] -63.1539 [1.000] -63.0883 [1.000] -29.6598 [1.000] -29.4737 [1.000] -29.4208 [1.000] +[kpt 3 -1 1] -29.4208 [1.000] -29.2889 [1.000] -29.2889 [1.000] 12.1573 [1.000] 15.4038 [1.000] +[kpt 3 -1 2] 17.8202 [1.000] 21.7217 [1.000] 21.7217 [1.000] 21.9126 [1.000] 22.2506 [1.000] +[kpt 3 -1 3] 22.7760 [1.000] 22.7760 [1.000] 23.3562 [1.000] 23.5477 [1.000] 23.6898 [1.000] +[kpt 3 -1 4] 37.2658 [0.000] 39.0093 [0.000] 44.9604 [0.000] 50.4485 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 -1 0] -59.4296 [1.000] -59.3577 [1.000] -26.0018 [1.000] -25.8442 [1.000] -25.8399 [1.000] -[kpt 3 -1 1] -25.8393 [1.000] -25.6988 [1.000] -25.6988 [1.000] 13.7817 [1.000] 19.3751 [1.000] -[kpt 3 -1 2] 23.2832 [1.000] 24.8205 [0.992] 24.8205 [0.992] 25.0113 [0.105] 25.3897 [0.000] -[kpt 3 -1 3] 25.9476 [0.000] 25.9485 [0.000] 26.5728 [0.000] 26.7466 [0.000] 27.2669 [0.000] -[kpt 3 -1 4] 1078.9799 [0.000] 1159.3197 [0.000] 1269.5923 [0.000] 1305.5377 [0.000] +[kpt 3 -1 0] -59.4733 [1.000] -59.4019 [1.000] -26.1690 [1.000] -25.9484 [1.000] -25.8392 [1.000] +[kpt 3 -1 1] -25.8392 [1.000] -25.6987 [1.000] -25.6987 [1.000] 13.4167 [1.000] 16.8793 [1.000] +[kpt 3 -1 2] 19.8716 [1.000] 24.8206 [0.000] 24.8206 [0.000] 25.0118 [0.000] 25.3897 [0.000] +[kpt 3 -1 3] 25.9487 [0.000] 25.9487 [0.000] 26.1888 [0.000] 26.5729 [0.000] 26.7316 [0.000] +[kpt 3 -1 4] 39.6496 [0.000] 40.7980 [0.000] 46.4784 [0.000] 52.0831 [0.000] @@ -372,19 +375,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 4 -1 0] -63.0886 [1.000] -63.0886 [1.000] -29.4970 [1.000] -29.4969 [1.000] -29.3548 [1.000] -[kpt 4 -1 1] -29.3547 [1.000] -29.3547 [1.000] -29.3547 [1.000] 14.8108 [1.000] 14.8111 [1.000] -[kpt 4 -1 2] 21.1167 [1.000] 21.1173 [1.000] 22.1548 [1.000] 22.1551 [1.000] 22.1552 [1.000] -[kpt 4 -1 3] 22.1552 [1.000] 22.8019 [1.000] 22.8020 [1.000] 23.7608 [1.000] 23.7609 [1.000] -[kpt 4 -1 4] 1308.4823 [0.000] 1461.3086 [0.000] 1589.7821 [0.000] 1695.5734 [0.000] +[kpt 4 -1 0] -63.1210 [1.000] -63.1183 [1.000] -29.5949 [1.000] -29.5667 [1.000] -29.3546 [1.000] +[kpt 4 -1 1] -29.3546 [1.000] -29.3546 [1.000] -29.3546 [1.000] 13.8925 [1.000] 13.8958 [1.000] +[kpt 4 -1 2] 19.0115 [1.000] 21.1177 [1.000] 22.1552 [1.000] 22.1552 [1.000] 22.1552 [1.000] +[kpt 4 -1 3] 22.1552 [1.000] 22.8020 [1.000] 22.8020 [1.000] 23.3839 [1.000] 23.7598 [1.000] +[kpt 4 -1 4] 37.7424 [0.000] 40.7787 [0.000] 41.9337 [0.000] 56.2962 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 -1 0] -59.3891 [1.000] -59.3890 [1.000] -25.9470 [1.000] -25.9469 [1.000] -25.7690 [1.000] -[kpt 4 -1 1] -25.7689 [1.000] -25.7689 [1.000] -25.7689 [1.000] 16.2031 [1.000] 16.2034 [1.000] -[kpt 4 -1 2] 24.1546 [1.000] 24.1555 [1.000] 25.2834 [0.000] 25.2838 [0.000] 25.2839 [0.000] -[kpt 4 -1 3] 25.2839 [0.000] 25.9797 [0.000] 25.9798 [0.000] 26.8607 [0.000] 26.8609 [0.000] -[kpt 4 -1 4] 1309.7780 [0.000] 1462.6551 [0.000] 1591.1897 [0.000] 1696.9548 [0.000] +[kpt 4 -1 0] -59.4379 [1.000] -59.4338 [1.000] -26.0966 [1.000] -26.0539 [1.000] -25.7689 [1.000] +[kpt 4 -1 1] -25.7689 [1.000] -25.7689 [1.000] -25.7689 [1.000] 15.2160 [1.000] 15.2211 [1.000] +[kpt 4 -1 2] 21.2128 [1.000] 24.1560 [0.924] 25.2839 [0.000] 25.2839 [0.000] 25.2839 [0.000] +[kpt 4 -1 3] 25.2839 [0.000] 25.9798 [0.000] 25.9799 [0.000] 26.2722 [0.000] 26.8387 [0.000] +[kpt 4 -1 4] 39.9424 [0.000] 42.3618 [0.000] 43.5062 [0.000] 57.8756 [0.000] @@ -394,19 +397,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 5 -1 0] -63.1752 [1.000] -63.0420 [1.000] -29.5481 [1.000] -29.5026 [1.000] -29.4973 [1.000] -[kpt 5 -1 1] -29.2714 [1.000] -29.2089 [1.000] -29.1845 [1.000] 10.1169 [1.000] 19.3027 [1.000] -[kpt 5 -1 2] 19.5087 [1.000] 21.1882 [1.000] 21.3935 [1.000] 21.7993 [1.000] 23.0050 [1.000] -[kpt 5 -1 3] 23.1837 [1.000] 23.5765 [1.000] 23.6784 [1.000] 24.3027 [1.000] 34.2932 [0.000] -[kpt 5 -1 4] 1008.0533 [0.000] 1104.6732 [0.000] 1210.7536 [0.000] 1525.1942 [0.000] +[kpt 5 -1 0] -63.2033 [1.000] -63.0460 [1.000] -29.6979 [1.000] -29.5323 [1.000] -29.5020 [1.000] +[kpt 5 -1 1] -29.3250 [1.000] -29.2088 [1.000] -29.1844 [1.000] 10.0417 [1.000] 16.3306 [1.000] +[kpt 5 -1 2] 17.2173 [1.000] 21.1882 [1.000] 21.3543 [1.000] 21.7996 [1.000] 23.0058 [1.000] +[kpt 5 -1 3] 23.1839 [1.000] 23.1928 [1.000] 23.5767 [1.000] 24.3027 [0.052] 27.9980 [0.000] +[kpt 5 -1 4] 34.0853 [0.000] 38.0560 [0.000] 40.4648 [0.000] 54.1820 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 -1 0] -59.4873 [1.000] -59.3476 [1.000] -25.9744 [1.000] -25.9270 [1.000] -25.9259 [1.000] -[kpt 5 -1 1] -25.6861 [1.000] -25.6132 [1.000] -25.5870 [1.000] 11.3528 [1.000] 22.1866 [1.000] -[kpt 5 -1 2] 22.4248 [1.000] 24.2516 [1.000] 24.4698 [1.000] 24.9068 [0.845] 26.1880 [0.000] -[kpt 5 -1 3] 26.3810 [0.000] 26.8072 [0.000] 26.8555 [0.000] 27.5856 [0.000] 35.9145 [0.000] -[kpt 5 -1 4] 1009.3044 [0.000] 1105.9430 [0.000] 1212.0858 [0.000] 1526.4475 [0.000] +[kpt 5 -1 0] -59.5293 [1.000] -59.3536 [1.000] -26.2042 [1.000] -25.9736 [1.000] -25.9250 [1.000] +[kpt 5 -1 1] -25.7684 [1.000] -25.6131 [1.000] -25.5870 [1.000] 11.2582 [1.000] 18.1805 [1.000] +[kpt 5 -1 2] 19.3195 [1.000] 24.2516 [0.266] 24.4185 [0.001] 24.9071 [0.000] 25.9631 [0.000] +[kpt 5 -1 3] 26.1892 [0.000] 26.3813 [0.000] 26.8074 [0.000] 27.5857 [0.000] 30.0324 [0.000] +[kpt 5 -1 4] 36.0771 [0.000] 40.4332 [0.000] 42.4091 [0.000] 55.7088 [0.000] @@ -416,19 +419,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 6 -1 0] -63.1525 [1.000] -63.0481 [1.000] -29.5725 [1.000] -29.4671 [1.000] -29.4458 [1.000] -[kpt 6 -1 1] -29.3665 [1.000] -29.2421 [1.000] -29.2014 [1.000] 11.1435 [1.000] 19.3859 [1.000] -[kpt 6 -1 2] 19.9677 [1.000] 21.1003 [1.000] 21.4397 [1.000] 22.2640 [1.000] 22.7178 [1.000] -[kpt 6 -1 3] 22.8749 [1.000] 22.9293 [1.000] 23.3201 [1.000] 24.2025 [1.000] 29.3977 [0.000] -[kpt 6 -1 4] 1132.0505 [0.000] 1147.0942 [0.000] 1421.0304 [0.000] 1486.1648 [0.000] +[kpt 6 -1 0] -63.1790 [1.000] -63.0614 [1.000] -29.7181 [1.000] -29.4687 [1.000] -29.4670 [1.000] +[kpt 6 -1 1] -29.4391 [1.000] -29.2421 [1.000] -29.2019 [1.000] 10.9901 [1.000] 16.3331 [1.000] +[kpt 6 -1 2] 17.7353 [1.000] 21.1004 [1.000] 21.3123 [1.000] 22.2641 [1.000] 22.4715 [1.000] +[kpt 6 -1 3] 22.7164 [1.000] 22.8751 [1.000] 23.3199 [1.000] 24.2025 [0.688] 25.8888 [0.000] +[kpt 6 -1 4] 34.8557 [0.000] 38.3750 [0.000] 44.4197 [0.000] 46.9430 [0.000] ------------ SPIN DOWN -------------- -[kpt 6 -1 0] -59.4612 [1.000] -59.3505 [1.000] -26.0079 [1.000] -25.8882 [1.000] -25.8719 [1.000] -[kpt 6 -1 1] -25.7946 [1.000] -25.6487 [1.000] -25.6056 [1.000] 12.4006 [1.000] 22.0596 [1.000] -[kpt 6 -1 2] 22.8916 [1.000] 24.1563 [1.000] 24.5117 [1.000] 25.4042 [0.000] 25.8802 [0.000] -[kpt 6 -1 3] 25.9577 [0.000] 26.0552 [0.000] 26.5252 [0.000] 27.4785 [0.000] 31.3870 [0.000] -[kpt 6 -1 4] 1133.3700 [0.000] 1148.3964 [0.000] 1422.2800 [0.000] 1487.4320 [0.000] +[kpt 6 -1 0] -59.5010 [1.000] -59.3705 [1.000] -26.2285 [1.000] -25.9060 [1.000] -25.9040 [1.000] +[kpt 6 -1 1] -25.8880 [1.000] -25.6486 [1.000] -25.6061 [1.000] 12.2255 [1.000] 18.0512 [1.000] +[kpt 6 -1 2] 19.8880 [1.000] 24.1564 [0.923] 24.3471 [0.011] 25.1359 [0.000] 25.4042 [0.000] +[kpt 6 -1 3] 25.8781 [0.000] 26.0554 [0.000] 26.5241 [0.000] 27.4786 [0.000] 28.3568 [0.000] +[kpt 6 -1 4] 36.8074 [0.000] 40.6875 [0.000] 46.1781 [0.000] 48.4994 [0.000] @@ -438,19 +441,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 7 -1 0] -63.1209 [1.000] -63.0623 [1.000] -29.5825 [1.000] -29.4692 [1.000] -29.4147 [1.000] -[kpt 7 -1 1] -29.3785 [1.000] -29.2927 [1.000] -29.2461 [1.000] 12.8129 [1.000] 17.7988 [1.000] -[kpt 7 -1 2] 20.4831 [1.000] 21.2128 [1.000] 21.4903 [1.000] 22.1506 [1.000] 22.3683 [1.000] -[kpt 7 -1 3] 22.6314 [1.000] 22.8030 [1.000] 23.5155 [1.000] 23.8586 [1.000] 25.3857 [0.000] -[kpt 7 -1 4] 1015.9044 [0.000] 1177.2271 [0.000] 1270.9832 [0.000] 1373.1515 [0.000] +[kpt 7 -1 0] -63.1478 [1.000] -63.0857 [1.000] -29.7093 [1.000] -29.5503 [1.000] -29.4146 [1.000] +[kpt 7 -1 1] -29.3950 [1.000] -29.2927 [1.000] -29.2465 [1.000] 12.4335 [1.000] 15.6249 [1.000] +[kpt 7 -1 2] 18.5652 [1.000] 21.2128 [1.000] 21.2678 [1.000] 22.0226 [1.000] 22.1507 [1.000] +[kpt 7 -1 3] 22.3218 [1.000] 22.8030 [1.000] 23.5155 [1.000] 23.8586 [1.000] 24.2833 [0.102] +[kpt 7 -1 4] 36.0941 [0.000] 38.7662 [0.000] 41.9009 [0.000] 49.5016 [0.000] ------------ SPIN DOWN -------------- -[kpt 7 -1 0] -59.4252 [1.000] -59.3620 [1.000] -26.0294 [1.000] -25.9110 [1.000] -25.8326 [1.000] -[kpt 7 -1 1] -25.7982 [1.000] -25.7027 [1.000] -25.6543 [1.000] 14.1162 [1.000] 19.6404 [1.000] -[kpt 7 -1 2] 23.4612 [1.000] 24.2755 [1.000] 24.5521 [1.000] 25.2790 [0.000] 25.5052 [0.000] -[kpt 7 -1 3] 25.7622 [0.000] 25.9809 [0.000] 26.7087 [0.000] 27.1105 [0.000] 28.0852 [0.000] -[kpt 7 -1 4] 1017.1235 [0.000] 1178.5033 [0.000] 1272.2459 [0.000] 1374.4979 [0.000] +[kpt 7 -1 0] -59.4657 [1.000] -59.3973 [1.000] -26.2215 [1.000] -26.0351 [1.000] -25.8325 [1.000] +[kpt 7 -1 1] -25.8224 [1.000] -25.7026 [1.000] -25.6546 [1.000] 13.7032 [1.000] 17.1182 [1.000] +[kpt 7 -1 2] 20.8134 [1.000] 24.2696 [0.157] 24.2755 [0.131] 24.8087 [0.000] 25.2791 [0.000] +[kpt 7 -1 3] 25.4468 [0.000] 25.9809 [0.000] 26.7048 [0.000] 27.0489 [0.000] 27.1105 [0.000] +[kpt 7 -1 4] 37.9171 [0.000] 40.9758 [0.000] 43.4922 [0.000] 51.1354 [0.000] @@ -460,19 +463,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 8 -1 0] -63.0882 [1.000] -63.0881 [1.000] -29.5486 [1.000] -29.5484 [1.000] -29.3535 [1.000] -[kpt 8 -1 1] -29.3533 [1.000] -29.3085 [1.000] -29.3085 [1.000] 15.1060 [1.000] 15.1061 [1.000] -[kpt 8 -1 2] 21.1166 [1.000] 21.1169 [1.000] 21.5657 [1.000] 21.5662 [1.000] 22.4866 [1.000] -[kpt 8 -1 3] 22.4867 [1.000] 23.3609 [1.000] 23.3611 [1.000] 23.8739 [1.000] 23.8741 [1.000] -[kpt 8 -1 4] 1184.7766 [0.000] 1319.1088 [0.000] 1445.7665 [0.000] 1519.7194 [0.000] +[kpt 8 -1 0] -63.1164 [1.000] -63.1141 [1.000] -29.6587 [1.000] -29.6369 [1.000] -29.3532 [1.000] +[kpt 8 -1 1] -29.3532 [1.000] -29.3215 [1.000] -29.3085 [1.000] 14.1309 [1.000] 14.1336 [1.000] +[kpt 8 -1 2] 19.6037 [1.000] 20.9321 [1.000] 21.5663 [1.000] 21.5664 [1.000] 21.8628 [1.000] +[kpt 8 -1 3] 22.2157 [1.000] 23.3611 [1.000] 23.3611 [1.000] 23.5193 [1.000] 23.8401 [1.000] +[kpt 8 -1 4] 38.0353 [0.000] 38.6747 [0.000] 39.6169 [0.000] 55.2455 [0.000] ------------ SPIN DOWN -------------- -[kpt 8 -1 0] -59.3888 [1.000] -59.3887 [1.000] -25.9982 [1.000] -25.9980 [1.000] -25.7677 [1.000] -[kpt 8 -1 1] -25.7673 [1.000] -25.7221 [1.000] -25.7220 [1.000] 16.5329 [1.000] 16.5330 [1.000] -[kpt 8 -1 2] 24.1465 [1.000] 24.1470 [1.000] 24.6525 [1.000] 24.6532 [1.000] 25.6330 [0.000] -[kpt 8 -1 3] 25.6331 [0.000] 26.5778 [0.000] 26.5780 [0.000] 26.9518 [0.000] 26.9521 [0.000] -[kpt 8 -1 4] 1185.9942 [0.000] 1320.4411 [0.000] 1447.0812 [0.000] 1520.9226 [0.000] +[kpt 8 -1 0] -59.4314 [1.000] -59.4279 [1.000] -26.1659 [1.000] -26.1325 [1.000] -25.7672 [1.000] +[kpt 8 -1 1] -25.7672 [1.000] -25.7414 [1.000] -25.7220 [1.000] 15.4704 [1.000] 15.4748 [1.000] +[kpt 8 -1 2] 22.0004 [1.000] 23.9109 [1.000] 24.6534 [0.000] 24.6534 [0.000] 24.8007 [0.000] +[kpt 8 -1 3] 25.2871 [0.000] 26.4739 [0.000] 26.5781 [0.000] 26.5781 [0.000] 26.9448 [0.000] +[kpt 8 -1 4] 39.7045 [0.000] 40.3351 [0.000] 41.6610 [0.000] 56.7853 [0.000] @@ -482,19 +485,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 9 -1 0] -63.1349 [1.000] -63.0599 [1.000] -29.5954 [1.000] -29.4711 [1.000] -29.4397 [1.000] -[kpt 9 -1 1] -29.3815 [1.000] -29.2666 [1.000] -29.1843 [1.000] 12.1334 [1.000] 18.9746 [1.000] -[kpt 9 -1 2] 20.7604 [1.000] 20.9135 [1.000] 21.4852 [1.000] 22.0623 [1.000] 22.2958 [1.000] -[kpt 9 -1 3] 22.8938 [1.000] 22.9004 [1.000] 23.2489 [1.000] 24.4187 [1.000] 29.9720 [0.000] -[kpt 9 -1 4] 974.2910 [0.000] 1256.1536 [0.000] 1295.4057 [0.000] 1573.7300 [0.000] +[kpt 9 -1 0] -63.1593 [1.000] -63.0648 [1.000] -29.7680 [1.000] -29.5630 [1.000] -29.4388 [1.000] +[kpt 9 -1 1] -29.4248 [1.000] -29.2664 [1.000] -29.1842 [1.000] 11.8746 [1.000] 16.9083 [1.000] +[kpt 9 -1 2] 18.6513 [1.000] 20.7610 [1.000] 20.9930 [1.000] 21.4053 [1.000] 22.0629 [1.000] +[kpt 9 -1 3] 22.8879 [1.000] 22.8938 [1.000] 23.2493 [1.000] 24.4188 [0.001] 26.6061 [0.000] +[kpt 9 -1 4] 29.7658 [0.000] 41.1926 [0.000] 41.6197 [0.000] 44.7836 [0.000] ------------ SPIN DOWN -------------- -[kpt 9 -1 0] -59.4410 [1.000] -59.3638 [1.000] -26.0254 [1.000] -25.9112 [1.000] -25.8594 [1.000] -[kpt 9 -1 1] -25.8061 [1.000] -25.6747 [1.000] -25.5869 [1.000] 13.4187 [1.000] 21.4583 [1.000] -[kpt 9 -1 2] 23.7909 [1.000] 23.9386 [1.000] 24.5302 [1.000] 25.1840 [0.000] 25.2524 [0.000] -[kpt 9 -1 3] 26.0784 [0.000] 26.0787 [0.000] 26.4526 [0.000] 27.7102 [0.000] 32.1994 [0.000] -[kpt 9 -1 4] 975.6738 [0.000] 1257.4560 [0.000] 1296.7388 [0.000] 1574.9881 [0.000] +[kpt 9 -1 0] -59.4778 [1.000] -59.3711 [1.000] -26.2835 [1.000] -26.0509 [1.000] -25.8709 [1.000] +[kpt 9 -1 1] -25.8581 [1.000] -25.6744 [1.000] -25.5868 [1.000] 13.1333 [1.000] 18.6473 [1.000] +[kpt 9 -1 2] 21.0199 [1.000] 23.7917 [1.000] 23.8774 [1.000] 23.9070 [1.000] 25.1848 [0.000] +[kpt 9 -1 3] 26.0599 [0.000] 26.0784 [0.000] 26.4531 [0.000] 27.7103 [0.000] 29.0030 [0.000] +[kpt 9 -1 4] 31.9880 [0.000] 42.8537 [0.000] 43.5287 [0.000] 46.6226 [0.000] @@ -504,19 +507,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 10 -1 0] -63.1110 [1.000] -63.0721 [1.000] -29.6207 [1.000] -29.5658 [1.000] -29.3975 [1.000] -[kpt 10 -1 1] -29.3081 [1.000] -29.3040 [1.000] -29.2002 [1.000] 13.7171 [1.000] 17.6960 [1.000] -[kpt 10 -1 2] 20.6577 [1.000] 21.3404 [1.000] 21.4590 [1.000] 21.7641 [1.000] 22.5642 [1.000] -[kpt 10 -1 3] 22.8882 [1.000] 23.4205 [1.000] 23.4990 [1.000] 24.3382 [1.000] 27.5394 [0.000] -[kpt 10 -1 4] 1239.4310 [0.000] 1321.2216 [0.000] 1380.5155 [0.000] 1479.5637 [0.000] +[kpt 10 -1 0] -63.1334 [1.000] -63.0835 [1.000] -29.7921 [1.000] -29.6742 [1.000] -29.3974 [1.000] +[kpt 10 -1 1] -29.3383 [1.000] -29.3040 [1.000] -29.2002 [1.000] 13.2059 [1.000] 16.1969 [1.000] +[kpt 10 -1 2] 19.1858 [1.000] 20.6577 [1.000] 20.6910 [1.000] 21.3405 [1.000] 21.5211 [1.000] +[kpt 10 -1 3] 22.7668 [1.000] 23.4097 [1.000] 23.4990 [1.000] 24.3382 [0.015] 24.7367 [0.000] +[kpt 10 -1 4] 31.2280 [0.000] 36.5768 [0.000] 42.6185 [0.000] 49.3663 [0.000] ------------ SPIN DOWN -------------- -[kpt 10 -1 0] -59.4141 [1.000] -59.3748 [1.000] -26.0590 [1.000] -26.0148 [1.000] -25.8141 [1.000] -[kpt 10 -1 1] -25.7245 [1.000] -25.7144 [1.000] -25.6045 [1.000] 15.0802 [1.000] 19.7193 [1.000] -[kpt 10 -1 2] 23.6799 [1.000] 24.4105 [1.000] 24.4819 [1.000] 24.7708 [0.999] 25.6831 [0.000] -[kpt 10 -1 3] 26.0600 [0.000] 26.6116 [0.000] 26.7261 [0.000] 27.6242 [0.000] 30.1230 [0.000] -[kpt 10 -1 4] 1240.6649 [0.000] 1322.5366 [0.000] 1381.7625 [0.000] 1480.8700 [0.000] +[kpt 10 -1 0] -59.4480 [1.000] -59.3920 [1.000] -26.3150 [1.000] -26.1787 [1.000] -25.8140 [1.000] +[kpt 10 -1 1] -25.7706 [1.000] -25.7144 [1.000] -25.6044 [1.000] 14.5128 [1.000] 17.7622 [1.000] +[kpt 10 -1 2] 21.5647 [1.000] 23.4426 [1.000] 23.6799 [1.000] 24.1257 [0.974] 24.4105 [0.001] +[kpt 10 -1 3] 25.9181 [0.000] 26.6085 [0.000] 26.7262 [0.000] 27.4695 [0.000] 27.6242 [0.000] +[kpt 10 -1 4] 33.3684 [0.000] 38.3763 [0.000] 44.4654 [0.000] 51.0050 [0.000] @@ -526,19 +529,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 11 -1 0] -63.0883 [1.000] -63.0882 [1.000] -29.6196 [1.000] -29.6195 [1.000] -29.3500 [1.000] -[kpt 11 -1 1] -29.3499 [1.000] -29.2441 [1.000] -29.2440 [1.000] 15.7329 [1.000] 15.7334 [1.000] -[kpt 11 -1 2] 20.8493 [1.000] 20.8494 [1.000] 21.7673 [1.000] 21.7685 [1.000] 22.9497 [1.000] -[kpt 11 -1 3] 22.9501 [1.000] 24.0066 [1.000] 24.0066 [1.000] 24.5217 [1.000] 24.5219 [1.000] -[kpt 11 -1 4] 1236.8564 [0.000] 1411.1438 [0.000] 1458.8422 [0.000] 1596.8881 [0.000] +[kpt 11 -1 0] -63.1077 [1.000] -63.1059 [1.000] -29.7650 [1.000] -29.7486 [1.000] -29.3499 [1.000] +[kpt 11 -1 1] -29.3499 [1.000] -29.2677 [1.000] -29.2439 [1.000] 14.7628 [1.000] 14.7640 [1.000] +[kpt 11 -1 2] 19.9594 [1.000] 20.2883 [1.000] 20.8494 [1.000] 20.8495 [1.000] 21.9156 [1.000] +[kpt 11 -1 3] 22.5684 [1.000] 23.5939 [1.000] 23.8680 [1.000] 24.0066 [1.000] 24.0067 [1.000] +[kpt 11 -1 4] 33.3361 [0.000] 33.4423 [0.000] 43.8428 [0.000] 54.7598 [0.000] ------------ SPIN DOWN -------------- -[kpt 11 -1 0] -59.3900 [1.000] -59.3899 [1.000] -26.0683 [1.000] -26.0681 [1.000] -25.7635 [1.000] -[kpt 11 -1 1] -25.7633 [1.000] -25.6531 [1.000] -25.6529 [1.000] 17.3133 [1.000] 17.3139 [1.000] -[kpt 11 -1 2] 23.8844 [1.000] 23.8845 [1.000] 24.7862 [0.998] 24.7879 [0.998] 26.1335 [0.000] -[kpt 11 -1 3] 26.1340 [0.000] 27.2693 [0.000] 27.2694 [0.000] 27.4891 [0.000] 27.4894 [0.000] -[kpt 11 -1 4] 1238.0823 [0.000] 1412.4867 [0.000] 1460.1989 [0.000] 1598.1758 [0.000] +[kpt 11 -1 0] -59.4192 [1.000] -59.4165 [1.000] -26.2865 [1.000] -26.2619 [1.000] -25.7633 [1.000] +[kpt 11 -1 1] -25.7633 [1.000] -25.6896 [1.000] -25.6529 [1.000] 16.1657 [1.000] 16.1681 [1.000] +[kpt 11 -1 2] 22.4662 [1.000] 22.8873 [1.000] 23.8846 [1.000] 23.8847 [1.000] 24.6650 [0.000] +[kpt 11 -1 3] 25.6660 [0.000] 26.5757 [0.000] 26.9899 [0.000] 27.2694 [0.000] 27.2694 [0.000] +[kpt 11 -1 4] 35.3075 [0.000] 35.4095 [0.000] 45.5888 [0.000] 56.2534 [0.000] @@ -548,19 +551,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 12 -1 0] -63.0996 [1.000] -63.0839 [1.000] -29.6398 [1.000] -29.6357 [1.000] -29.3732 [1.000] -[kpt 12 -1 1] -29.3224 [1.000] -29.2441 [1.000] -29.1840 [1.000] 14.9635 [1.000] 17.0470 [1.000] -[kpt 12 -1 2] 20.3430 [1.000] 20.6992 [1.000] 22.5811 [1.000] 22.6856 [1.000] 22.7940 [1.000] -[kpt 12 -1 3] 23.3290 [1.000] 23.6777 [1.000] 24.0702 [1.000] 24.5356 [1.000] 29.2943 [0.000] -[kpt 12 -1 4] 1410.3393 [0.000] 1487.8430 [0.000] 1577.2260 [0.000] 1675.1512 [0.000] +[kpt 12 -1 0] -63.1160 [1.000] -63.0868 [1.000] -29.8423 [1.000] -29.7761 [1.000] -29.3731 [1.000] +[kpt 12 -1 1] -29.3224 [1.000] -29.2772 [1.000] -29.1840 [1.000] 14.3134 [1.000] 16.7175 [1.000] +[kpt 12 -1 2] 18.4394 [1.000] 20.1892 [1.000] 20.3430 [1.000] 20.6994 [1.000] 22.0990 [1.000] +[kpt 12 -1 3] 22.9819 [1.000] 23.3291 [1.000] 24.0703 [0.997] 24.1511 [0.936] 24.5356 [0.000] +[kpt 12 -1 4] 29.2605 [0.000] 32.5664 [0.000] 47.2387 [0.000] 50.8498 [0.000] ------------ SPIN DOWN -------------- -[kpt 12 -1 0] -59.4025 [1.000] -59.3892 [1.000] -26.0855 [1.000] -26.0726 [1.000] -25.7879 [1.000] -[kpt 12 -1 1] -25.7338 [1.000] -25.6542 [1.000] -25.5867 [1.000] 16.4992 [1.000] 19.0726 [1.000] -[kpt 12 -1 2] 23.3418 [1.000] 23.7229 [1.000] 25.7352 [0.000] 25.8052 [0.000] 25.8208 [0.000] -[kpt 12 -1 3] 26.5403 [0.000] 26.6995 [0.000] 27.3376 [0.000] 27.8356 [0.000] 31.8606 [0.000] -[kpt 12 -1 4] 1411.6333 [0.000] 1489.1495 [0.000] 1578.5535 [0.000] 1676.5543 [0.000] +[kpt 12 -1 0] -59.4270 [1.000] -59.3934 [1.000] -26.3730 [1.000] -26.2960 [1.000] -25.7878 [1.000] +[kpt 12 -1 1] -25.7338 [1.000] -25.7052 [1.000] -25.5867 [1.000] 15.7088 [1.000] 18.5411 [1.000] +[kpt 12 -1 2] 20.1430 [1.000] 22.5453 [1.000] 23.3418 [1.000] 23.7231 [1.000] 24.9406 [0.000] +[kpt 12 -1 3] 26.1439 [0.000] 26.5406 [0.000] 26.9119 [0.000] 27.3377 [0.000] 27.8357 [0.000] +[kpt 12 -1 4] 31.8311 [0.000] 34.6674 [0.000] 48.7584 [0.000] 52.5048 [0.000] @@ -570,19 +573,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 13 -1 0] -63.0915 [1.000] -63.0914 [1.000] -29.6554 [1.000] -29.6543 [1.000] -29.3466 [1.000] -[kpt 13 -1 1] -29.3466 [1.000] -29.1997 [1.000] -29.1997 [1.000] 16.1341 [1.000] 16.1344 [1.000] -[kpt 13 -1 2] 20.3501 [1.000] 20.3503 [1.000] 22.8178 [1.000] 22.8193 [1.000] 23.1991 [1.000] -[kpt 13 -1 3] 23.1996 [1.000] 24.4353 [1.000] 24.4353 [1.000] 26.9211 [0.000] 26.9240 [0.000] -[kpt 13 -1 4] 961.1682 [0.000] 1285.8069 [0.000] 1321.3855 [0.000] 1497.7737 [0.000] +[kpt 13 -1 0] -63.1002 [1.000] -63.0988 [1.000] -29.8428 [1.000] -29.8309 [1.000] -29.3465 [1.000] +[kpt 13 -1 1] -29.3465 [1.000] -29.2254 [1.000] -29.1996 [1.000] 15.5346 [1.000] 15.5358 [1.000] +[kpt 13 -1 2] 19.4871 [1.000] 19.5777 [1.000] 20.3503 [1.000] 20.3504 [1.000] 22.4647 [1.000] +[kpt 13 -1 3] 22.9086 [1.000] 23.3763 [1.000] 23.6106 [1.000] 24.4353 [0.000] 24.4354 [0.000] +[kpt 13 -1 4] 30.2275 [0.000] 30.2440 [0.000] 49.1516 [0.000] 55.6587 [0.000] ------------ SPIN DOWN -------------- -[kpt 13 -1 0] -59.3958 [1.000] -59.3957 [1.000] -26.0965 [1.000] -26.0949 [1.000] -25.7596 [1.000] -[kpt 13 -1 1] -25.7594 [1.000] -25.6043 [1.000] -25.6042 [1.000] 17.9547 [1.000] 17.9552 [1.000] -[kpt 13 -1 2] 23.3488 [1.000] 23.3491 [1.000] 25.9477 [0.000] 25.9500 [0.000] 26.4010 [0.000] -[kpt 13 -1 3] 26.4017 [0.000] 27.7284 [0.000] 27.7284 [0.000] 29.6367 [0.000] 29.6395 [0.000] -[kpt 13 -1 4] 962.5426 [0.000] 1287.1661 [0.000] 1322.7367 [0.000] 1499.0561 [0.000] +[kpt 13 -1 0] -59.4089 [1.000] -59.4068 [1.000] -26.3753 [1.000] -26.3576 [1.000] -25.7594 [1.000] +[kpt 13 -1 1] -25.7594 [1.000] -25.6442 [1.000] -25.6041 [1.000] 17.1051 [1.000] 17.1053 [1.000] +[kpt 13 -1 2] 21.4214 [1.000] 21.5272 [1.000] 23.3491 [1.000] 23.3492 [1.000] 25.3809 [0.000] +[kpt 13 -1 3] 26.0547 [0.000] 26.4036 [0.000] 26.7680 [0.000] 27.7284 [0.000] 27.7285 [0.000] +[kpt 13 -1 4] 32.6299 [0.000] 32.6438 [0.000] 50.6454 [0.000] 57.1365 [0.000] @@ -592,19 +595,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 14 -1 0] -63.0945 [1.000] -63.0945 [1.000] -29.6592 [1.000] -29.6574 [1.000] -29.3452 [1.000] -[kpt 14 -1 1] -29.3451 [1.000] -29.1839 [1.000] -29.1839 [1.000] 16.2258 [1.000] 16.2265 [1.000] -[kpt 14 -1 2] 20.1725 [1.000] 20.1726 [1.000] 23.0492 [1.000] 23.0499 [1.000] 23.3664 [1.000] -[kpt 14 -1 3] 23.3665 [1.000] 24.5842 [1.000] 24.5842 [1.000] 29.2419 [0.000] 29.2419 [0.000] -[kpt 14 -1 4] 1074.0268 [0.000] 1230.8619 [0.000] 1365.1660 [0.000] 1735.2083 [0.000] +[kpt 14 -1 0] -63.0956 [1.000] -63.0947 [1.000] -29.8679 [1.000] -29.8596 [1.000] -29.3451 [1.000] +[kpt 14 -1 1] -29.3451 [1.000] -29.2070 [1.000] -29.1838 [1.000] 16.0904 [1.000] 16.0994 [1.000] +[kpt 14 -1 2] 18.8601 [1.000] 18.8775 [1.000] 20.1726 [1.000] 20.1726 [1.000] 22.7875 [1.000] +[kpt 14 -1 3] 23.0607 [1.000] 23.1762 [1.000] 23.3666 [1.000] 24.5842 [0.000] 24.5843 [0.000] +[kpt 14 -1 4] 29.2427 [0.000] 29.2436 [0.000] 54.3483 [0.000] 57.8796 [0.000] ------------ SPIN DOWN -------------- -[kpt 14 -1 0] -59.4008 [1.000] -59.4007 [1.000] -26.0936 [1.000] -26.0910 [1.000] -25.7579 [1.000] -[kpt 14 -1 1] -25.7578 [1.000] -25.5866 [1.000] -25.5865 [1.000] 18.1491 [1.000] 18.1499 [1.000] -[kpt 14 -1 2] 23.1583 [1.000] 23.1584 [1.000] 26.2156 [0.000] 26.2166 [0.000] 26.5811 [0.000] -[kpt 14 -1 3] 26.5814 [0.000] 27.8878 [0.000] 27.8878 [0.000] 31.8863 [0.000] 31.8863 [0.000] -[kpt 14 -1 4] 1075.2765 [0.000] 1232.1129 [0.000] 1366.4805 [0.000] 1736.4466 [0.000] +[kpt 14 -1 0] -59.4024 [1.000] -59.4011 [1.000] -26.4027 [1.000] -26.3906 [1.000] -25.7577 [1.000] +[kpt 14 -1 1] -25.7577 [1.000] -25.6227 [1.000] -25.5865 [1.000] 17.9416 [1.000] 17.9491 [1.000] +[kpt 14 -1 2] 20.2120 [1.000] 20.2377 [1.000] 23.1584 [1.000] 23.1585 [1.000] 25.8172 [0.000] +[kpt 14 -1 3] 26.2281 [0.000] 26.2894 [0.000] 26.5815 [0.000] 27.8878 [0.000] 27.8879 [0.000] +[kpt 14 -1 4] 31.8861 [0.000] 31.8867 [0.000] 55.6465 [0.000] 59.3632 [0.000] @@ -614,19 +617,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 15 -1 0] -63.1676 [1.000] -63.0456 [1.000] -29.5341 [1.000] -29.5341 [1.000] -29.4565 [1.000] -[kpt 15 -1 1] -29.3185 [1.000] -29.1980 [1.000] -29.1980 [1.000] 10.4629 [1.000] 19.6372 [1.000] -[kpt 15 -1 2] 19.6384 [1.000] 21.1836 [1.000] 21.1837 [1.000] 22.1247 [1.000] 22.7223 [1.000] -[kpt 15 -1 3] 23.0852 [1.000] 23.0857 [1.000] 24.0875 [1.000] 24.0876 [1.000] 33.3445 [0.000] -[kpt 15 -1 4] 998.5367 [0.000] 1127.1584 [0.000] 1235.2491 [0.000] 1308.3833 [0.000] +[kpt 15 -1 0] -63.1946 [1.000] -63.0502 [1.000] -29.6893 [1.000] -29.5392 [1.000] -29.4986 [1.000] +[kpt 15 -1 1] -29.3841 [1.000] -29.1980 [1.000] -29.1979 [1.000] 10.3651 [1.000] 16.4919 [1.000] +[kpt 15 -1 2] 17.2594 [1.000] 21.1837 [1.000] 21.1837 [1.000] 22.0562 [1.000] 22.2642 [1.000] +[kpt 15 -1 3] 23.0861 [1.000] 23.0861 [1.000] 23.8135 [1.000] 24.0868 [0.994] 28.6766 [0.000] +[kpt 15 -1 4] 31.9290 [0.000] 37.4755 [0.000] 40.5302 [0.000] 50.9466 [0.000] ------------ SPIN DOWN -------------- -[kpt 15 -1 0] -59.4784 [1.000] -59.3510 [1.000] -25.9596 [1.000] -25.9595 [1.000] -25.8838 [1.000] -[kpt 15 -1 1] -25.7390 [1.000] -25.6016 [1.000] -25.6015 [1.000] 11.7054 [1.000] 22.5628 [1.000] -[kpt 15 -1 2] 22.5644 [1.000] 24.2457 [1.000] 24.2458 [1.000] 25.2520 [0.000] 25.7565 [0.000] -[kpt 15 -1 3] 26.2749 [0.000] 26.2757 [0.000] 27.3549 [0.000] 27.3549 [0.000] 35.0252 [0.000] -[kpt 15 -1 4] 999.9478 [0.000] 1128.5284 [0.000] 1236.5908 [0.000] 1309.6915 [0.000] +[kpt 15 -1 0] -59.5189 [1.000] -59.3579 [1.000] -26.1941 [1.000] -25.9712 [1.000] -25.9408 [1.000] +[kpt 15 -1 1] -25.8394 [1.000] -25.6015 [1.000] -25.6015 [1.000] 11.5881 [1.000] 18.3517 [1.000] +[kpt 15 -1 2] 19.3121 [1.000] 24.2459 [0.309] 24.2459 [0.309] 24.9773 [0.000] 25.1626 [0.000] +[kpt 15 -1 3] 26.2763 [0.000] 26.2763 [0.000] 26.9438 [0.000] 27.3537 [0.000] 30.8051 [0.000] +[kpt 15 -1 4] 34.0304 [0.000] 39.8869 [0.000] 42.4366 [0.000] 52.4881 [0.000] @@ -636,19 +639,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 16 -1 0] -63.1464 [1.000] -63.0530 [1.000] -29.5688 [1.000] -29.4954 [1.000] -29.4098 [1.000] -[kpt 16 -1 1] -29.3992 [1.000] -29.2370 [1.000] -29.2026 [1.000] 11.4843 [1.000] 19.8182 [1.000] -[kpt 16 -1 2] 19.9983 [1.000] 21.0275 [1.000] 21.1859 [1.000] 21.8682 [1.000] 22.6670 [1.000] -[kpt 16 -1 3] 22.8204 [1.000] 23.2732 [1.000] 23.5447 [1.000] 24.0571 [1.000] 29.9259 [0.000] -[kpt 16 -1 4] 1064.6667 [0.000] 1205.4077 [0.000] 1398.9671 [0.000] 1422.6789 [0.000] +[kpt 16 -1 0] -63.1727 [1.000] -63.0641 [1.000] -29.7239 [1.000] -29.4987 [1.000] -29.4903 [1.000] +[kpt 16 -1 1] -29.4333 [1.000] -29.2367 [1.000] -29.2029 [1.000] 11.2951 [1.000] 16.5132 [1.000] +[kpt 16 -1 2] 17.7511 [1.000] 20.9701 [1.000] 21.1862 [1.000] 21.4579 [1.000] 22.5541 [1.000] +[kpt 16 -1 3] 22.8207 [1.000] 23.2734 [1.000] 23.5380 [1.000] 23.7779 [1.000] 26.5069 [0.000] +[kpt 16 -1 4] 32.7697 [0.000] 37.7484 [0.000] 44.5021 [0.000] 45.2138 [0.000] ------------ SPIN DOWN -------------- -[kpt 16 -1 0] -59.4541 [1.000] -59.3564 [1.000] -26.0016 [1.000] -25.9191 [1.000] -25.8426 [1.000] -[kpt 16 -1 1] -25.8217 [1.000] -25.6434 [1.000] -25.6068 [1.000] 12.7487 [1.000] 22.5078 [1.000] -[kpt 16 -1 2] 22.9518 [1.000] 24.0749 [1.000] 24.2452 [1.000] 24.8319 [0.988] 25.8270 [0.000] -[kpt 16 -1 3] 25.9912 [0.000] 26.4758 [0.000] 26.7727 [0.000] 27.2918 [0.000] 31.9368 [0.000] -[kpt 16 -1 4] 1066.1111 [0.000] 1206.7295 [0.000] 1400.2872 [0.000] 1423.9764 [0.000] +[kpt 16 -1 0] -59.4937 [1.000] -59.3732 [1.000] -26.2350 [1.000] -25.9656 [1.000] -25.9252 [1.000] +[kpt 16 -1 1] -25.8711 [1.000] -25.6430 [1.000] -25.6070 [1.000] 12.5371 [1.000] 18.2443 [1.000] +[kpt 16 -1 2] 19.8574 [1.000] 23.9992 [1.000] 24.1201 [0.979] 24.2456 [0.311] 25.6839 [0.000] +[kpt 16 -1 3] 25.9916 [0.000] 26.4756 [0.000] 26.7601 [0.000] 26.8307 [0.000] 29.1100 [0.000] +[kpt 16 -1 4] 34.8325 [0.000] 40.0284 [0.000] 46.2562 [0.000] 46.7827 [0.000] @@ -658,19 +661,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 17 -1 0] -63.1173 [1.000] -63.0654 [1.000] -29.5916 [1.000] -29.5048 [1.000] -29.4352 [1.000] -[kpt 17 -1 1] -29.3364 [1.000] -29.2953 [1.000] -29.2312 [1.000] 13.1499 [1.000] 18.0801 [1.000] -[kpt 17 -1 2] 20.5007 [1.000] 21.1372 [1.000] 21.1813 [1.000] 21.8512 [1.000] 22.5146 [1.000] -[kpt 17 -1 3] 22.9196 [1.000] 23.2362 [1.000] 23.5271 [1.000] 23.6911 [1.000] 26.1117 [0.000] -[kpt 17 -1 4] 1191.5665 [0.000] 1358.3520 [0.000] 1515.5795 [0.000] 1718.4210 [0.000] +[kpt 17 -1 0] -63.1436 [1.000] -63.0864 [1.000] -29.7292 [1.000] -29.5944 [1.000] -29.4387 [1.000] +[kpt 17 -1 1] -29.3643 [1.000] -29.2953 [1.000] -29.2314 [1.000] 12.7069 [1.000] 15.8201 [1.000] +[kpt 17 -1 2] 18.5057 [1.000] 20.9189 [1.000] 21.1014 [1.000] 21.1813 [1.000] 22.5148 [1.000] +[kpt 17 -1 3] 22.8862 [1.000] 23.0967 [1.000] 23.4228 [1.000] 23.5126 [1.000] 24.9233 [0.000] +[kpt 17 -1 4] 34.1373 [0.000] 38.0607 [0.000] 40.4266 [0.000] 49.5443 [0.000] ------------ SPIN DOWN -------------- -[kpt 17 -1 0] -59.4211 [1.000] -59.3661 [1.000] -26.0365 [1.000] -25.9496 [1.000] -25.8550 [1.000] -[kpt 17 -1 1] -25.7527 [1.000] -25.7058 [1.000] -25.6380 [1.000] 14.4656 [1.000] 19.9814 [1.000] -[kpt 17 -1 2] 23.4932 [1.000] 24.1812 [1.000] 24.2349 [1.000] 24.9555 [0.476] 25.6646 [0.000] -[kpt 17 -1 3] 26.1026 [0.000] 26.4397 [0.000] 26.7101 [0.000] 26.8384 [0.000] 28.8321 [0.000] -[kpt 17 -1 4] 1192.8380 [0.000] 1359.6206 [0.000] 1516.8521 [0.000] 1719.6175 [0.000] +[kpt 17 -1 0] -59.4606 [1.000] -59.3977 [1.000] -26.2438 [1.000] -26.0859 [1.000] -25.8610 [1.000] +[kpt 17 -1 1] -25.7941 [1.000] -25.7058 [1.000] -25.6381 [1.000] 13.9854 [1.000] 17.3294 [1.000] +[kpt 17 -1 2] 20.7098 [1.000] 23.8822 [1.000] 23.9009 [1.000] 24.2349 [0.401] 25.6649 [0.000] +[kpt 17 -1 3] 26.0570 [0.000] 26.2599 [0.000] 26.3773 [0.000] 26.7039 [0.000] 27.9200 [0.000] +[kpt 17 -1 4] 36.0979 [0.000] 40.1959 [0.000] 42.0373 [0.000] 51.1722 [0.000] @@ -680,19 +683,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 18 -1 0] -63.0878 [1.000] -63.0878 [1.000] -29.5723 [1.000] -29.5720 [1.000] -29.3655 [1.000] -[kpt 18 -1 1] -29.3651 [1.000] -29.2781 [1.000] -29.2780 [1.000] 15.4364 [1.000] 15.4369 [1.000] -[kpt 18 -1 2] 20.9740 [1.000] 20.9750 [1.000] 21.5416 [1.000] 21.5419 [1.000] 22.4942 [1.000] -[kpt 18 -1 3] 22.4953 [1.000] 23.4352 [1.000] 23.4354 [1.000] 24.3065 [1.000] 24.3067 [1.000] -[kpt 18 -1 4] 1077.7093 [0.000] 1295.7738 [0.000] 1452.3355 [0.000] 1598.7491 [0.000] +[kpt 18 -1 0] -63.1147 [1.000] -63.1119 [1.000] -29.6908 [1.000] -29.6713 [1.000] -29.3682 [1.000] +[kpt 18 -1 1] -29.3650 [1.000] -29.3019 [1.000] -29.2780 [1.000] 14.3596 [1.000] 14.3656 [1.000] +[kpt 18 -1 2] 19.4155 [1.000] 20.9752 [1.000] 21.0212 [1.000] 21.0486 [1.000] 22.3608 [1.000] +[kpt 18 -1 3] 22.4954 [1.000] 23.1884 [1.000] 23.3935 [1.000] 23.9692 [1.000] 24.1005 [0.989] +[kpt 18 -1 4] 36.2851 [0.000] 37.1549 [0.000] 38.7225 [0.000] 55.2276 [0.000] ------------ SPIN DOWN -------------- -[kpt 18 -1 0] -59.3887 [1.000] -59.3886 [1.000] -26.0224 [1.000] -26.0220 [1.000] -25.7809 [1.000] -[kpt 18 -1 1] -25.7803 [1.000] -25.6890 [1.000] -25.6889 [1.000] 16.8956 [1.000] 16.8961 [1.000] -[kpt 18 -1 2] 24.0050 [1.000] 24.0064 [1.000] 24.6029 [1.000] 24.6032 [1.000] 25.6453 [0.000] -[kpt 18 -1 3] 25.6468 [0.000] 26.6225 [0.000] 26.6230 [0.000] 27.4173 [0.000] 27.4175 [0.000] -[kpt 18 -1 4] 1079.0807 [0.000] 1297.0208 [0.000] 1453.6513 [0.000] 1600.1063 [0.000] +[kpt 18 -1 0] -59.4292 [1.000] -59.4251 [1.000] -26.2019 [1.000] -26.1723 [1.000] -25.7856 [1.000] +[kpt 18 -1 1] -25.7803 [1.000] -25.7245 [1.000] -25.6888 [1.000] 15.7126 [1.000] 15.7205 [1.000] +[kpt 18 -1 2] 21.7752 [1.000] 23.9385 [1.000] 23.9808 [1.000] 24.0066 [1.000] 25.4792 [0.000] +[kpt 18 -1 3] 25.6470 [0.000] 26.2066 [0.000] 26.5549 [0.000] 27.1021 [0.000] 27.2477 [0.000] +[kpt 18 -1 4] 38.1132 [0.000] 38.8428 [0.000] 40.6588 [0.000] 56.7550 [0.000] @@ -702,19 +705,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 19 -1 0] -63.1299 [1.000] -63.0639 [1.000] -29.5800 [1.000] -29.4954 [1.000] -29.4826 [1.000] -[kpt 19 -1 1] -29.3387 [1.000] -29.2586 [1.000] -29.1998 [1.000] 12.4890 [1.000] 19.4412 [1.000] -[kpt 19 -1 2] 20.7456 [1.000] 20.9543 [1.000] 21.1510 [1.000] 21.1652 [1.000] 22.9632 [1.000] -[kpt 19 -1 3] 23.1303 [1.000] 23.2232 [1.000] 23.3365 [1.000] 24.2030 [1.000] 30.1932 [0.000] -[kpt 19 -1 4] 1002.6634 [0.000] 1341.8361 [0.000] 1418.8499 [0.000] 1614.8266 [0.000] +[kpt 19 -1 0] -63.1555 [1.000] -63.0688 [1.000] -29.7442 [1.000] -29.5904 [1.000] -29.4904 [1.000] +[kpt 19 -1 1] -29.3803 [1.000] -29.2586 [1.000] -29.1997 [1.000] 12.1672 [1.000] 17.0159 [1.000] +[kpt 19 -1 2] 18.9890 [1.000] 20.3705 [1.000] 20.7457 [1.000] 20.9403 [1.000] 22.9041 [1.000] +[kpt 19 -1 3] 22.9623 [1.000] 23.1523 [1.000] 23.2234 [1.000] 23.9077 [1.000] 27.3701 [0.000] +[kpt 19 -1 4] 30.0552 [0.000] 40.8040 [0.000] 40.9886 [0.000] 44.7892 [0.000] ------------ SPIN DOWN -------------- -[kpt 19 -1 0] -59.4353 [1.000] -59.3687 [1.000] -26.0092 [1.000] -25.9380 [1.000] -25.9068 [1.000] -[kpt 19 -1 1] -25.7566 [1.000] -25.6664 [1.000] -25.6036 [1.000] 13.7817 [1.000] 21.9772 [1.000] -[kpt 19 -1 2] 23.7742 [1.000] 23.9827 [1.000] 24.1342 [1.000] 24.1924 [1.000] 26.1448 [0.000] -[kpt 19 -1 3] 26.2839 [0.000] 26.4254 [0.000] 26.5292 [0.000] 27.4788 [0.000] 32.3359 [0.000] -[kpt 19 -1 4] 1003.9686 [0.000] 1343.1930 [0.000] 1420.1825 [0.000] 1616.1639 [0.000] +[kpt 19 -1 0] -59.4738 [1.000] -59.3762 [1.000] -26.2565 [1.000] -26.0823 [1.000] -25.9171 [1.000] +[kpt 19 -1 1] -25.8192 [1.000] -25.6664 [1.000] -25.6035 [1.000] 13.4310 [1.000] 18.7670 [1.000] +[kpt 19 -1 2] 21.4082 [1.000] 22.8488 [1.000] 23.7744 [1.000] 23.9203 [1.000] 25.9712 [0.000] +[kpt 19 -1 3] 26.1426 [0.000] 26.3069 [0.000] 26.4256 [0.000] 27.0292 [0.000] 29.9937 [0.000] +[kpt 19 -1 4] 32.2011 [0.000] 42.6082 [0.000] 42.7834 [0.000] 46.5784 [0.000] @@ -724,19 +727,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 20 -1 0] -63.1082 [1.000] -63.0744 [1.000] -29.6089 [1.000] -29.5751 [1.000] -29.4309 [1.000] -[kpt 20 -1 1] -29.3061 [1.000] -29.2822 [1.000] -29.2095 [1.000] 14.1058 [1.000] 18.1113 [1.000] -[kpt 20 -1 2] 20.6518 [1.000] 20.9574 [1.000] 21.3799 [1.000] 21.7036 [1.000] 22.8206 [1.000] -[kpt 20 -1 3] 22.8756 [1.000] 23.3636 [1.000] 24.0452 [1.000] 24.0897 [1.000] 27.8967 [0.000] -[kpt 20 -1 4] 987.4270 [0.000] 1381.8317 [0.000] 1442.0865 [0.000] 1619.7832 [0.000] +[kpt 20 -1 0] -63.1316 [1.000] -63.0858 [1.000] -29.7766 [1.000] -29.6850 [1.000] -29.4329 [1.000] +[kpt 20 -1 1] -29.3151 [1.000] -29.3061 [1.000] -29.2095 [1.000] 13.4749 [1.000] 16.3709 [1.000] +[kpt 20 -1 2] 19.4336 [1.000] 20.3367 [1.000] 20.5466 [1.000] 20.8028 [1.000] 22.4852 [1.000] +[kpt 20 -1 3] 22.8510 [1.000] 23.3587 [1.000] 23.6820 [1.000] 23.8184 [1.000] 25.5903 [0.000] +[kpt 20 -1 4] 31.3433 [0.000] 36.6606 [0.000] 41.5276 [0.000] 49.5902 [0.000] ------------ SPIN DOWN -------------- -[kpt 20 -1 0] -59.4110 [1.000] -59.3780 [1.000] -26.0464 [1.000] -26.0249 [1.000] -25.8512 [1.000] -[kpt 20 -1 1] -25.7172 [1.000] -25.6944 [1.000] -25.6143 [1.000] 15.4799 [1.000] 20.1983 [1.000] -[kpt 20 -1 2] 23.6709 [1.000] 23.9831 [1.000] 24.3959 [1.000] 24.7764 [0.998] 25.9636 [0.000] -[kpt 20 -1 3] 26.0533 [0.000] 26.5697 [0.000] 27.2794 [0.000] 27.2895 [0.000] 30.4400 [0.000] -[kpt 20 -1 4] 988.8539 [0.000] 1383.0582 [0.000] 1443.3545 [0.000] 1621.0798 [0.000] +[kpt 20 -1 0] -59.4464 [1.000] -59.3951 [1.000] -26.2972 [1.000] -26.1910 [1.000] -25.8539 [1.000] +[kpt 20 -1 1] -25.7448 [1.000] -25.7172 [1.000] -25.6142 [1.000] 14.7867 [1.000] 17.9431 [1.000] +[kpt 20 -1 2] 21.8870 [1.000] 22.9687 [1.000] 23.4465 [1.000] 23.7695 [1.000] 25.5120 [0.000] +[kpt 20 -1 3] 26.0187 [0.000] 26.5599 [0.000] 26.7239 [0.000] 27.0057 [0.000] 28.5724 [0.000] +[kpt 20 -1 4] 33.3991 [0.000] 38.3842 [0.000] 43.4146 [0.000] 51.2078 [0.000] @@ -746,19 +749,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 21 -1 0] -63.0881 [1.000] -63.0880 [1.000] -29.6172 [1.000] -29.6165 [1.000] -29.3671 [1.000] -[kpt 21 -1 1] -29.3671 [1.000] -29.2376 [1.000] -29.2375 [1.000] 16.1593 [1.000] 16.1599 [1.000] -[kpt 21 -1 2] 20.7954 [1.000] 20.7961 [1.000] 21.7094 [1.000] 21.7109 [1.000] 22.8927 [1.000] -[kpt 21 -1 3] 22.8936 [1.000] 23.5778 [1.000] 23.5780 [1.000] 25.2733 [0.000] 25.2740 [0.000] -[kpt 21 -1 4] 1063.4539 [0.000] 1160.4936 [0.000] 1233.3901 [0.000] 1303.7190 [0.000] +[kpt 21 -1 0] -63.1080 [1.000] -63.1060 [1.000] -29.7609 [1.000] -29.7458 [1.000] -29.3697 [1.000] +[kpt 21 -1 1] -29.3671 [1.000] -29.2643 [1.000] -29.2375 [1.000] 14.9918 [1.000] 14.9931 [1.000] +[kpt 21 -1 2] 20.0661 [1.000] 20.3297 [1.000] 20.4516 [1.000] 20.8207 [1.000] 22.3503 [1.000] +[kpt 21 -1 3] 22.7393 [1.000] 23.3218 [1.000] 23.5577 [1.000] 24.5304 [0.000] 24.5682 [0.000] +[kpt 21 -1 4] 33.4012 [0.000] 33.5113 [0.000] 42.5226 [0.000] 55.0663 [0.000] ------------ SPIN DOWN -------------- -[kpt 21 -1 0] -59.3901 [1.000] -59.3899 [1.000] -26.0658 [1.000] -26.0648 [1.000] -25.7826 [1.000] -[kpt 21 -1 1] -25.7826 [1.000] -25.6452 [1.000] -25.6450 [1.000] 17.7726 [1.000] 17.7735 [1.000] -[kpt 21 -1 2] 23.8227 [1.000] 23.8236 [1.000] 24.7204 [1.000] 24.7222 [1.000] 26.0724 [0.000] -[kpt 21 -1 3] 26.0736 [0.000] 26.7526 [0.000] 26.7530 [0.000] 28.3223 [0.000] 28.3229 [0.000] -[kpt 21 -1 4] 1064.8000 [0.000] 1161.8777 [0.000] 1234.6697 [0.000] 1304.9880 [0.000] +[kpt 21 -1 0] -59.4201 [1.000] -59.4171 [1.000] -26.2816 [1.000] -26.2588 [1.000] -25.7864 [1.000] +[kpt 21 -1 1] -25.7825 [1.000] -25.6862 [1.000] -25.6449 [1.000] 16.4010 [1.000] 16.4038 [1.000] +[kpt 21 -1 2] 22.6574 [1.000] 23.0182 [1.000] 23.2712 [1.000] 23.8424 [1.000] 25.3304 [0.000] +[kpt 21 -1 3] 25.8775 [0.000] 26.3707 [0.000] 26.7398 [0.000] 27.6982 [0.000] 27.7386 [0.000] +[kpt 21 -1 4] 35.2838 [0.000] 35.3888 [0.000] 44.2839 [0.000] 56.5527 [0.000] @@ -768,19 +771,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 22 -1 0] -63.0980 [1.000] -63.0852 [1.000] -29.6293 [1.000] -29.6232 [1.000] -29.4007 [1.000] -[kpt 22 -1 1] -29.3281 [1.000] -29.2386 [1.000] -29.2015 [1.000] 15.4281 [1.000] 17.5068 [1.000] -[kpt 22 -1 2] 20.3556 [1.000] 20.6800 [1.000] 22.3906 [1.000] 22.5461 [1.000] 22.8405 [1.000] -[kpt 22 -1 3] 23.1241 [1.000] 23.3308 [1.000] 24.2700 [1.000] 25.0231 [0.070] 29.3391 [0.000] -[kpt 22 -1 4] 1297.2834 [0.000] 1439.5101 [0.000] 1589.7656 [0.000] 1686.1323 [0.000] +[kpt 22 -1 0] -63.1155 [1.000] -63.0880 [1.000] -29.8152 [1.000] -29.7675 [1.000] -29.4034 [1.000] +[kpt 22 -1 1] -29.3281 [1.000] -29.2724 [1.000] -29.2015 [1.000] 14.5805 [1.000] 16.9785 [1.000] +[kpt 22 -1 2] 18.5756 [1.000] 20.3256 [1.000] 20.3557 [1.000] 20.5669 [1.000] 22.4032 [1.000] +[kpt 22 -1 3] 23.0381 [1.000] 23.3311 [1.000] 23.5723 [1.000] 24.4045 [0.001] 25.5619 [0.000] +[kpt 22 -1 4] 29.3170 [0.000] 32.8477 [0.000] 46.8574 [0.000] 50.7496 [0.000] ------------ SPIN DOWN -------------- -[kpt 22 -1 0] -59.4008 [1.000] -59.3911 [1.000] -26.0787 [1.000] -26.0552 [1.000] -25.8192 [1.000] -[kpt 22 -1 1] -25.7405 [1.000] -25.6467 [1.000] -25.6055 [1.000] 16.9846 [1.000] 19.6021 [1.000] -[kpt 22 -1 2] 23.3547 [1.000] 23.7003 [1.000] 25.3590 [0.000] 25.6976 [0.000] 25.9785 [0.000] -[kpt 22 -1 3] 26.3190 [0.000] 26.5424 [0.000] 27.5508 [0.000] 28.1577 [0.000] 31.8285 [0.000] -[kpt 22 -1 4] 1298.5751 [0.000] 1440.8465 [0.000] 1591.1700 [0.000] 1687.5184 [0.000] +[kpt 22 -1 0] -59.4271 [1.000] -59.3953 [1.000] -26.3410 [1.000] -26.2859 [1.000] -25.8228 [1.000] +[kpt 22 -1 1] -25.7405 [1.000] -25.6987 [1.000] -25.6055 [1.000] 15.9745 [1.000] 18.7595 [1.000] +[kpt 22 -1 2] 20.4498 [1.000] 22.8514 [1.000] 23.3548 [1.000] 23.4953 [1.000] 25.3493 [0.000] +[kpt 22 -1 3] 26.2093 [0.000] 26.5427 [0.000] 26.5508 [0.000] 27.6197 [0.000] 28.5987 [0.000] +[kpt 22 -1 4] 31.8049 [0.000] 34.8215 [0.000] 48.4005 [0.000] 52.3719 [0.000] @@ -790,19 +793,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 23 -1 0] -63.0914 [1.000] -63.0913 [1.000] -29.6414 [1.000] -29.6398 [1.000] -29.3621 [1.000] -[kpt 23 -1 1] -29.3616 [1.000] -29.2112 [1.000] -29.2111 [1.000] 16.6239 [1.000] 16.6248 [1.000] -[kpt 23 -1 2] 20.3710 [1.000] 20.3717 [1.000] 22.8464 [1.000] 22.8468 [1.000] 23.1742 [1.000] -[kpt 23 -1 3] 23.1754 [1.000] 23.9521 [1.000] 23.9531 [1.000] 27.2689 [0.000] 27.2717 [0.000] -[kpt 23 -1 4] 958.9070 [0.000] 1054.7296 [0.000] 1203.9271 [0.000] 1461.7173 [0.000] +[kpt 23 -1 0] -63.1006 [1.000] -63.0992 [1.000] -29.8217 [1.000] -29.8107 [1.000] -29.3641 [1.000] +[kpt 23 -1 1] -29.3616 [1.000] -29.2375 [1.000] -29.2111 [1.000] 15.8000 [1.000] 15.8013 [1.000] +[kpt 23 -1 2] 19.6178 [1.000] 19.7084 [1.000] 20.3308 [1.000] 20.4099 [1.000] 22.6097 [1.000] +[kpt 23 -1 3] 22.9861 [1.000] 23.2760 [1.000] 23.5035 [1.000] 24.9356 [0.000] 24.9366 [0.000] +[kpt 23 -1 4] 30.3650 [0.000] 30.3866 [0.000] 48.3271 [0.000] 55.8368 [0.000] ------------ SPIN DOWN -------------- -[kpt 23 -1 0] -59.3961 [1.000] -59.3959 [1.000] -26.0819 [1.000] -26.0796 [1.000] -25.7772 [1.000] -[kpt 23 -1 1] -25.7766 [1.000] -25.6163 [1.000] -25.6162 [1.000] 18.4966 [1.000] 18.4977 [1.000] -[kpt 23 -1 2] 23.3699 [1.000] 23.3707 [1.000] 25.9705 [0.000] 25.9710 [0.000] 26.3744 [0.000] -[kpt 23 -1 3] 26.3760 [0.000] 27.1694 [0.000] 27.1709 [0.000] 30.0069 [0.000] 30.0094 [0.000] -[kpt 23 -1 4] 960.1649 [0.000] 1055.9891 [0.000] 1205.2558 [0.000] 1462.9857 [0.000] +[kpt 23 -1 0] -59.4099 [1.000] -59.4079 [1.000] -26.3505 [1.000] -26.3341 [1.000] -25.7804 [1.000] +[kpt 23 -1 1] -25.7765 [1.000] -25.6570 [1.000] -25.6161 [1.000] 17.3592 [1.000] 17.3594 [1.000] +[kpt 23 -1 2] 21.7302 [1.000] 21.8577 [1.000] 23.2939 [1.000] 23.3928 [1.000] 25.5735 [0.000] +[kpt 23 -1 3] 26.1431 [0.000] 26.3447 [0.000] 26.6972 [0.000] 28.1283 [0.000] 28.1290 [0.000] +[kpt 23 -1 4] 32.6521 [0.000] 32.6691 [0.000] 49.8267 [0.000] 57.2965 [0.000] @@ -812,19 +815,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.125000 0.500000 0 ------------- SPIN UP --------------- -[kpt 24 -1 0] -63.0944 [1.000] -63.0944 [1.000] -29.6432 [1.000] -29.6404 [1.000] -29.3587 [1.000] -[kpt 24 -1 1] -29.3586 [1.000] -29.2023 [1.000] -29.2022 [1.000] 16.7270 [1.000] 16.7273 [1.000] -[kpt 24 -1 2] 20.2029 [1.000] 20.2032 [1.000] 23.1004 [1.000] 23.1007 [1.000] 23.3720 [1.000] -[kpt 24 -1 3] 23.3722 [1.000] 24.2116 [1.000] 24.2129 [1.000] 29.2303 [0.000] 29.2304 [0.000] -[kpt 24 -1 4] 906.6957 [0.000] 1125.2208 [0.000] 1301.7348 [0.000] 1491.7072 [0.000] +[kpt 24 -1 0] -63.0956 [1.000] -63.0947 [1.000] -29.8411 [1.000] -29.8335 [1.000] -29.3629 [1.000] +[kpt 24 -1 1] -29.3593 [1.000] -29.2241 [1.000] -29.2021 [1.000] 16.4714 [1.000] 16.4840 [1.000] +[kpt 24 -1 2] 18.8828 [1.000] 18.9114 [1.000] 20.1964 [1.000] 20.2032 [1.000] 22.8539 [1.000] +[kpt 24 -1 3] 23.1062 [1.000] 23.1891 [1.000] 23.3722 [1.000] 25.0679 [0.000] 25.0789 [0.000] +[kpt 24 -1 4] 29.2320 [0.000] 29.2340 [0.000] 54.1523 [0.000] 57.7486 [0.000] ------------ SPIN DOWN -------------- -[kpt 24 -1 0] -59.4010 [1.000] -59.4009 [1.000] -26.0773 [1.000] -26.0734 [1.000] -25.7734 [1.000] -[kpt 24 -1 1] -25.7734 [1.000] -25.6065 [1.000] -25.6063 [1.000] 18.7110 [1.000] 18.7113 [1.000] -[kpt 24 -1 2] 23.1904 [1.000] 23.1908 [1.000] 26.2736 [0.000] 26.2741 [0.000] 26.5872 [0.000] -[kpt 24 -1 3] 26.5875 [0.000] 27.4876 [0.000] 27.4892 [0.000] 31.8119 [0.000] 31.8120 [0.000] -[kpt 24 -1 4] 907.9762 [0.000] 1126.5320 [0.000] 1302.9952 [0.000] 1492.9770 [0.000] +[kpt 24 -1 0] -59.4027 [1.000] -59.4015 [1.000] -26.3711 [1.000] -26.3600 [1.000] -25.7799 [1.000] +[kpt 24 -1 1] -25.7743 [1.000] -25.6403 [1.000] -25.6063 [1.000] 18.3156 [1.000] 18.3245 [1.000] +[kpt 24 -1 2] 20.3980 [1.000] 20.4400 [1.000] 23.1798 [1.000] 23.1908 [1.000] 25.8990 [0.000] +[kpt 24 -1 3] 26.2807 [0.000] 26.3061 [0.000] 26.5875 [0.000] 28.2699 [0.000] 28.2823 [0.000] +[kpt 24 -1 4] 31.8117 [0.000] 31.8126 [0.000] 55.4615 [0.000] 59.2098 [0.000] @@ -834,19 +837,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 25 -1 0] -63.1171 [1.000] -63.0734 [1.000] -29.5492 [1.000] -29.5359 [1.000] -29.5358 [1.000] -[kpt 25 -1 1] -29.2877 [1.000] -29.2441 [1.000] -29.2440 [1.000] 13.5451 [1.000] 19.6757 [1.000] -[kpt 25 -1 2] 20.7350 [1.000] 20.7351 [1.000] 21.0339 [1.000] 21.0349 [1.000] 23.1479 [1.000] -[kpt 25 -1 3] 23.1480 [1.000] 23.6940 [1.000] 23.6942 [1.000] 24.1040 [1.000] 30.4170 [0.000] -[kpt 25 -1 4] 1007.0856 [0.000] 1176.2994 [0.000] 1273.6563 [0.000] 1368.3523 [0.000] +[kpt 25 -1 0] -63.1437 [1.000] -63.0790 [1.000] -29.6975 [1.000] -29.6532 [1.000] -29.5473 [1.000] +[kpt 25 -1 1] -29.3314 [1.000] -29.2440 [1.000] -29.2440 [1.000] 12.9973 [1.000] 17.2835 [1.000] +[kpt 25 -1 2] 19.0828 [1.000] 19.8101 [1.000] 20.7351 [1.000] 20.7351 [1.000] 23.0610 [1.000] +[kpt 25 -1 3] 23.1482 [1.000] 23.1482 [1.000] 23.6830 [1.000] 23.7693 [1.000] 28.4061 [0.000] +[kpt 25 -1 4] 30.0737 [0.000] 38.7569 [0.000] 39.2056 [0.000] 45.2799 [0.000] ------------ SPIN DOWN -------------- -[kpt 25 -1 0] -59.4208 [1.000] -59.3801 [1.000] -25.9972 [1.000] -25.9627 [1.000] -25.9627 [1.000] -[kpt 25 -1 1] -25.7000 [1.000] -25.6512 [1.000] -25.6511 [1.000] 14.8683 [1.000] 22.1906 [1.000] -[kpt 25 -1 2] 23.7603 [1.000] 23.7604 [1.000] 24.0682 [1.000] 24.0695 [1.000] 26.3449 [0.000] -[kpt 25 -1 3] 26.3452 [0.000] 26.9330 [0.000] 26.9333 [0.000] 27.3090 [0.000] 32.4674 [0.000] -[kpt 25 -1 4] 1008.3112 [0.000] 1177.5709 [0.000] 1274.9186 [0.000] 1369.6985 [0.000] +[kpt 25 -1 0] -59.4608 [1.000] -59.3886 [1.000] -26.2046 [1.000] -26.1545 [1.000] -25.9803 [1.000] +[kpt 25 -1 1] -25.7658 [1.000] -25.6511 [1.000] -25.6511 [1.000] 14.2813 [1.000] 19.0670 [1.000] +[kpt 25 -1 2] 21.3541 [1.000] 22.3448 [1.000] 23.7604 [1.000] 23.7604 [1.000] 26.0431 [0.000] +[kpt 25 -1 3] 26.3455 [0.000] 26.3455 [0.000] 26.9124 [0.000] 26.9166 [0.000] 31.0895 [0.000] +[kpt 25 -1 4] 32.2138 [0.000] 40.7759 [0.000] 40.8116 [0.000] 46.9807 [0.000] @@ -856,19 +859,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 26 -1 0] -63.1013 [1.000] -63.0814 [1.000] -29.5975 [1.000] -29.5816 [1.000] -29.4693 [1.000] -[kpt 26 -1 1] -29.3108 [1.000] -29.2525 [1.000] -29.2342 [1.000] 15.2433 [1.000] 18.6885 [1.000] -[kpt 26 -1 2] 20.7270 [1.000] 20.7974 [1.000] 21.0584 [1.000] 21.7523 [1.000] 23.0485 [1.000] -[kpt 26 -1 3] 23.2139 [1.000] 23.3302 [1.000] 23.6540 [1.000] 24.9821 [0.255] 28.8644 [0.000] -[kpt 26 -1 4] 1185.3283 [0.000] 1317.4650 [0.000] 1441.6814 [0.000] 1516.1539 [0.000] +[kpt 26 -1 0] -63.1253 [1.000] -63.0912 [1.000] -29.7493 [1.000] -29.7149 [1.000] -29.4794 [1.000] +[kpt 26 -1 1] -29.3107 [1.000] -29.2898 [1.000] -29.2341 [1.000] 14.2215 [1.000] 16.8028 [1.000] +[kpt 26 -1 2] 19.3819 [1.000] 19.9823 [1.000] 20.4521 [1.000] 20.7974 [1.000] 23.0486 [1.000] +[kpt 26 -1 3] 23.1158 [1.000] 23.2046 [1.000] 23.3268 [1.000] 24.4889 [0.000] 26.5517 [0.000] +[kpt 26 -1 4] 30.8676 [0.000] 35.8485 [0.000] 39.3416 [0.000] 50.3392 [0.000] ------------ SPIN DOWN -------------- -[kpt 26 -1 0] -59.4037 [1.000] -59.3874 [1.000] -26.0482 [1.000] -26.0154 [1.000] -25.8922 [1.000] -[kpt 26 -1 1] -25.7228 [1.000] -25.6607 [1.000] -25.6406 [1.000] 16.6706 [1.000] 20.9613 [1.000] -[kpt 26 -1 2] 23.7270 [1.000] 23.8237 [1.000] 24.0968 [1.000] 24.8246 [0.991] 26.2392 [0.000] -[kpt 26 -1 3] 26.4181 [0.000] 26.5374 [0.000] 26.8388 [0.000] 28.1551 [0.000] 31.2121 [0.000] -[kpt 26 -1 4] 1186.5463 [0.000] 1318.7963 [0.000] 1442.9938 [0.000] 1517.3581 [0.000] +[kpt 26 -1 0] -59.4398 [1.000] -59.4020 [1.000] -26.2661 [1.000] -26.2251 [1.000] -25.9080 [1.000] +[kpt 26 -1 1] -25.7228 [1.000] -25.7172 [1.000] -25.6405 [1.000] 15.5573 [1.000] 18.4209 [1.000] +[kpt 26 -1 2] 21.7738 [1.000] 22.6008 [1.000] 23.3933 [1.000] 23.8238 [1.000] 26.1607 [0.000] +[kpt 26 -1 3] 26.2393 [0.000] 26.3445 [0.000] 26.5300 [0.000] 27.6453 [0.000] 29.5053 [0.000] +[kpt 26 -1 4] 32.8748 [0.000] 37.4616 [0.000] 41.2609 [0.000] 51.9168 [0.000] @@ -878,19 +881,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 27 -1 0] -63.0888 [1.000] -63.0887 [1.000] -29.6107 [1.000] -29.6100 [1.000] -29.3904 [1.000] -[kpt 27 -1 1] -29.3900 [1.000] -29.2355 [1.000] -29.2354 [1.000] 17.2100 [1.000] 17.2122 [1.000] -[kpt 27 -1 2] 20.9433 [1.000] 20.9442 [1.000] 21.3736 [1.000] 21.3748 [1.000] 23.0144 [1.000] -[kpt 27 -1 3] 23.0148 [1.000] 23.4256 [1.000] 23.4259 [1.000] 26.3556 [0.000] 26.3566 [0.000] -[kpt 27 -1 4] 951.3300 [0.000] 1206.4596 [0.000] 1287.9849 [0.000] 1562.0997 [0.000] +[kpt 27 -1 0] -63.1080 [1.000] -63.1050 [1.000] -29.7588 [1.000] -29.7465 [1.000] -29.3991 [1.000] +[kpt 27 -1 1] -29.3899 [1.000] -29.2688 [1.000] -29.2353 [1.000] 15.5925 [1.000] 15.6029 [1.000] +[kpt 27 -1 2] 19.9180 [1.000] 20.1457 [1.000] 20.2642 [1.000] 20.9442 [1.000] 22.8316 [1.000] +[kpt 27 -1 3] 23.0150 [1.000] 23.1748 [1.000] 23.4257 [1.000] 25.3191 [0.000] 25.3327 [0.000] +[kpt 27 -1 4] 32.6797 [0.000] 32.8967 [0.000] 40.2310 [0.000] 55.9532 [0.000] ------------ SPIN DOWN -------------- -[kpt 27 -1 0] -59.3922 [1.000] -59.3919 [1.000] -26.0563 [1.000] -26.0553 [1.000] -25.8082 [1.000] -[kpt 27 -1 1] -25.8076 [1.000] -25.6420 [1.000] -25.6418 [1.000] 18.9773 [1.000] 18.9801 [1.000] -[kpt 27 -1 2] 23.9763 [1.000] 23.9774 [1.000] 24.3447 [1.000] 24.3460 [1.000] 26.2033 [0.000] -[kpt 27 -1 3] 26.2039 [0.000] 26.6112 [0.000] 26.6116 [0.000] 29.2922 [0.000] 29.2930 [0.000] -[kpt 27 -1 4] 952.6954 [0.000] 1207.7801 [0.000] 1289.3093 [0.000] 1563.3541 [0.000] +[kpt 27 -1 0] -59.4209 [1.000] -59.4165 [1.000] -26.2783 [1.000] -26.2599 [1.000] -25.8223 [1.000] +[kpt 27 -1 1] -25.8075 [1.000] -25.6920 [1.000] -25.6418 [1.000] 17.0382 [1.000] 17.0510 [1.000] +[kpt 27 -1 2] 22.5135 [1.000] 22.9021 [1.000] 23.0455 [1.000] 23.9775 [1.000] 25.9505 [0.000] +[kpt 27 -1 3] 26.2041 [0.000] 26.2350 [0.000] 26.6109 [0.000] 28.4402 [0.000] 28.4571 [0.000] +[kpt 27 -1 4] 34.4728 [0.000] 34.6597 [0.000] 41.9887 [0.000] 57.4242 [0.000] @@ -900,19 +903,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 28 -1 0] -63.0948 [1.000] -63.0894 [1.000] -29.6125 [1.000] -29.5753 [1.000] -29.4537 [1.000] -[kpt 28 -1 1] -29.3353 [1.000] -29.2514 [1.000] -29.2415 [1.000] 16.8443 [1.000] 18.5421 [1.000] -[kpt 28 -1 2] 20.4340 [1.000] 20.9557 [1.000] 21.3611 [1.000] 22.3458 [1.000] 23.1641 [1.000] -[kpt 28 -1 3] 23.1900 [1.000] 23.3317 [1.000] 23.7207 [1.000] 26.0611 [0.000] 29.5822 [0.000] -[kpt 28 -1 4] 1239.7399 [0.000] 1311.2401 [0.000] 1377.2908 [0.000] 1424.9518 [0.000] +[kpt 28 -1 0] -63.1139 [1.000] -63.0924 [1.000] -29.7475 [1.000] -29.7412 [1.000] -29.4670 [1.000] +[kpt 28 -1 1] -29.3353 [1.000] -29.2772 [1.000] -29.2513 [1.000] 15.2798 [1.000] 17.3982 [1.000] +[kpt 28 -1 2] 18.9450 [1.000] 20.4340 [1.000] 20.5979 [1.000] 20.6410 [1.000] 22.9384 [1.000] +[kpt 28 -1 3] 23.1822 [1.000] 23.2255 [1.000] 23.3322 [1.000] 25.2203 [0.000] 27.1127 [0.000] +[kpt 28 -1 4] 29.6004 [0.000] 33.3225 [0.000] 44.6725 [0.000] 51.1047 [0.000] ------------ SPIN DOWN -------------- -[kpt 28 -1 0] -59.3980 [1.000] -59.3973 [1.000] -26.0599 [1.000] -26.0050 [1.000] -25.8768 [1.000] -[kpt 28 -1 1] -25.7490 [1.000] -25.6593 [1.000] -25.6484 [1.000] 18.4806 [1.000] 20.8680 [1.000] -[kpt 28 -1 2] 23.4372 [1.000] 23.9825 [1.000] 24.3472 [1.000] 25.4825 [0.000] 26.3448 [0.000] -[kpt 28 -1 3] 26.3902 [0.000] 26.5435 [0.000] 26.9620 [0.000] 29.0999 [0.000] 31.8181 [0.000] -[kpt 28 -1 4] 1240.9738 [0.000] 1312.5464 [0.000] 1378.5291 [0.000] 1426.2766 [0.000] +[kpt 28 -1 0] -59.4268 [1.000] -59.4017 [1.000] -26.2623 [1.000] -26.2544 [1.000] -25.8947 [1.000] +[kpt 28 -1 1] -25.7490 [1.000] -25.7032 [1.000] -25.6592 [1.000] 16.6860 [1.000] 19.1197 [1.000] +[kpt 28 -1 2] 21.2341 [1.000] 23.4372 [1.000] 23.4445 [1.000] 23.4612 [1.000] 26.0143 [0.000] +[kpt 28 -1 3] 26.2843 [0.000] 26.3756 [0.000] 26.5442 [0.000] 28.3628 [0.000] 29.9975 [0.000] +[kpt 28 -1 4] 31.8134 [0.000] 34.9915 [0.000] 46.2767 [0.000] 52.6517 [0.000] @@ -922,19 +925,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 29 -1 0] -63.0923 [1.000] -63.0922 [1.000] -29.6002 [1.000] -29.5996 [1.000] -29.3934 [1.000] -[kpt 29 -1 1] -29.3932 [1.000] -29.2460 [1.000] -29.2460 [1.000] 18.0090 [1.000] 18.0097 [1.000] -[kpt 29 -1 2] 20.5552 [1.000] 20.5553 [1.000] 22.4235 [1.000] 22.4246 [1.000] 23.1939 [1.000] -[kpt 29 -1 3] 23.1943 [1.000] 23.4502 [1.000] 23.4504 [1.000] 27.9496 [0.000] 27.9505 [0.000] -[kpt 29 -1 4] 1191.2810 [0.000] 1387.3912 [0.000] 1415.7725 [0.000] 1595.6329 [0.000] +[kpt 29 -1 0] -63.1024 [1.000] -63.1009 [1.000] -29.7662 [1.000] -29.7574 [1.000] -29.4042 [1.000] +[kpt 29 -1 1] -29.3933 [1.000] -29.2742 [1.000] -29.2460 [1.000] 16.4119 [1.000] 16.4127 [1.000] +[kpt 29 -1 2] 19.9173 [1.000] 19.9551 [1.000] 20.4235 [1.000] 20.7505 [1.000] 22.9420 [1.000] +[kpt 29 -1 3] 23.1702 [1.000] 23.1940 [1.000] 23.4120 [1.000] 26.0116 [0.000] 26.0148 [0.000] +[kpt 29 -1 4] 30.8026 [0.000] 30.8380 [0.000] 45.4867 [0.000] 56.6258 [0.000] ------------ SPIN DOWN -------------- -[kpt 29 -1 0] -59.3983 [1.000] -59.3982 [1.000] -26.0375 [1.000] -26.0367 [1.000] -25.8119 [1.000] -[kpt 29 -1 1] -25.8116 [1.000] -25.6534 [1.000] -25.6534 [1.000] 20.0837 [1.000] 20.0847 [1.000] -[kpt 29 -1 2] 23.5576 [1.000] 23.5577 [1.000] 25.4783 [0.000] 25.4796 [0.000] 26.3930 [0.000] -[kpt 29 -1 3] 26.3936 [0.000] 26.6547 [0.000] 26.6550 [0.000] 30.5475 [0.000] 30.5481 [0.000] -[kpt 29 -1 4] 1192.5180 [0.000] 1388.7072 [0.000] 1417.1282 [0.000] 1596.9265 [0.000] +[kpt 29 -1 0] -59.4135 [1.000] -59.4112 [1.000] -26.2856 [1.000] -26.2725 [1.000] -25.8287 [1.000] +[kpt 29 -1 1] -25.8117 [1.000] -25.6961 [1.000] -25.6533 [1.000] 17.9650 [1.000] 17.9657 [1.000] +[kpt 29 -1 2] 22.4722 [1.000] 22.5684 [1.000] 23.2905 [1.000] 23.7120 [1.000] 26.0137 [0.000] +[kpt 29 -1 3] 26.2914 [0.000] 26.3560 [0.000] 26.6218 [0.000] 29.0753 [0.000] 29.0799 [0.000] +[kpt 29 -1 4] 32.7436 [0.000] 32.7703 [0.000] 46.9974 [0.000] 58.0574 [0.000] @@ -944,19 +947,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.250000 0.500000 0 ------------- SPIN UP --------------- -[kpt 30 -1 0] -63.0954 [1.000] -63.0953 [1.000] -29.5926 [1.000] -29.5911 [1.000] -29.3893 [1.000] -[kpt 30 -1 1] -29.3893 [1.000] -29.2544 [1.000] -29.2543 [1.000] 18.2010 [1.000] 18.2020 [1.000] -[kpt 30 -1 2] 20.3342 [1.000] 20.3343 [1.000] 23.2276 [1.000] 23.2278 [1.000] 23.2830 [1.000] -[kpt 30 -1 3] 23.2859 [1.000] 23.3851 [1.000] 23.3854 [1.000] 29.2953 [0.000] 29.2953 [0.000] -[kpt 30 -1 4] 1126.1804 [0.000] 1479.7715 [0.000] 1567.5247 [0.000] 1681.0460 [0.000] +[kpt 30 -1 0] -63.0970 [1.000] -63.0960 [1.000] -29.7646 [1.000] -29.7589 [1.000] -29.4080 [1.000] +[kpt 30 -1 1] -29.3929 [1.000] -29.2730 [1.000] -29.2543 [1.000] 17.2152 [1.000] 17.2263 [1.000] +[kpt 30 -1 2] 19.3586 [1.000] 19.4540 [1.000] 20.3114 [1.000] 20.3343 [1.000] 23.0356 [1.000] +[kpt 30 -1 3] 23.2246 [1.000] 23.2279 [1.000] 23.3856 [1.000] 26.4031 [0.000] 26.4496 [0.000] +[kpt 30 -1 4] 29.3086 [0.000] 29.3168 [0.000] 52.3508 [0.000] 57.9984 [0.000] ------------ SPIN DOWN -------------- -[kpt 30 -1 0] -59.4034 [1.000] -59.4033 [1.000] -26.0240 [1.000] -26.0218 [1.000] -25.8082 [1.000] -[kpt 30 -1 1] -25.8081 [1.000] -25.6627 [1.000] -25.6626 [1.000] 20.4081 [1.000] 20.4092 [1.000] -[kpt 30 -1 2] 23.3301 [1.000] 23.3303 [1.000] 26.4183 [0.000] 26.4185 [0.000] 26.4908 [0.000] -[kpt 30 -1 3] 26.4944 [0.000] 26.6012 [0.000] 26.6017 [0.000] 31.6457 [0.000] 31.6457 [0.000] -[kpt 30 -1 4] 1127.4937 [0.000] 1481.0907 [0.000] 1568.8205 [0.000] 1682.4384 [0.000] +[kpt 30 -1 0] -59.4057 [1.000] -59.4044 [1.000] -26.2811 [1.000] -26.2725 [1.000] -25.8364 [1.000] +[kpt 30 -1 1] -25.8128 [1.000] -25.6907 [1.000] -25.6626 [1.000] 18.9607 [1.000] 18.9654 [1.000] +[kpt 30 -1 2] 21.4162 [1.000] 21.5435 [1.000] 23.2932 [1.000] 23.3303 [1.000] 26.1230 [0.000] +[kpt 30 -1 3] 26.3531 [0.000] 26.4187 [0.000] 26.6020 [0.000] 29.3712 [0.000] 29.4241 [0.000] +[kpt 30 -1 4] 31.6478 [0.000] 31.6495 [0.000] 53.6906 [0.000] 59.3975 [0.000] @@ -966,19 +969,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 31 -1 0] -63.0952 [1.000] -63.0938 [1.000] -29.5859 [1.000] -29.5024 [1.000] -29.5022 [1.000] -[kpt 31 -1 1] -29.3263 [1.000] -29.3262 [1.000] -29.2642 [1.000] 18.9830 [1.000] 19.1919 [1.000] -[kpt 31 -1 2] 20.6703 [1.000] 20.6703 [1.000] 21.7968 [1.000] 21.7972 [1.000] 23.3257 [1.000] -[kpt 31 -1 3] 23.3263 [1.000] 23.3956 [1.000] 23.3959 [1.000] 27.2175 [0.000] 29.9134 [0.000] -[kpt 31 -1 4] 978.2960 [0.000] 1292.6270 [0.000] 1334.8659 [0.000] 1517.7901 [0.000] +[kpt 31 -1 0] -63.1095 [1.000] -63.0985 [1.000] -29.7252 [1.000] -29.6535 [1.000] -29.5207 [1.000] +[kpt 31 -1 1] -29.3262 [1.000] -29.3262 [1.000] -29.3027 [1.000] 16.1849 [1.000] 17.6429 [1.000] +[kpt 31 -1 2] 19.1598 [1.000] 20.6704 [1.000] 20.6704 [1.000] 21.0978 [1.000] 23.0632 [1.000] +[kpt 31 -1 3] 23.3266 [1.000] 23.3266 [1.000] 23.3383 [1.000] 26.1283 [0.000] 28.4741 [0.000] +[kpt 31 -1 4] 29.8450 [0.000] 32.6398 [0.000] 41.2451 [0.000] 52.4125 [0.000] ------------ SPIN DOWN -------------- -[kpt 31 -1 0] -59.4052 [1.000] -59.3992 [1.000] -26.0274 [1.000] -25.9280 [1.000] -25.9278 [1.000] -[kpt 31 -1 1] -25.7400 [1.000] -25.7398 [1.000] -25.6727 [1.000] 20.8534 [1.000] 21.7513 [1.000] -[kpt 31 -1 2] 23.6888 [1.000] 23.6888 [1.000] 24.8941 [0.897] 24.8946 [0.895] 26.5372 [0.000] -[kpt 31 -1 3] 26.5380 [0.000] 26.6130 [0.000] 26.6134 [0.000] 29.9849 [0.000] 31.8559 [0.000] -[kpt 31 -1 4] 979.6668 [0.000] 1293.9889 [0.000] 1336.2133 [0.000] 1519.0720 [0.000] +[kpt 31 -1 0] -59.4227 [1.000] -59.4102 [1.000] -26.2362 [1.000] -26.1545 [1.000] -25.9561 [1.000] +[kpt 31 -1 1] -25.7398 [1.000] -25.7398 [1.000] -25.7306 [1.000] 17.6591 [1.000] 19.4204 [1.000] +[kpt 31 -1 2] 21.6557 [1.000] 23.6889 [1.000] 23.6889 [1.000] 23.8988 [1.000] 26.1369 [0.000] +[kpt 31 -1 3] 26.5296 [0.000] 26.5385 [0.000] 26.5385 [0.000] 29.2147 [0.000] 31.2404 [0.000] +[kpt 31 -1 4] 31.8033 [0.000] 34.1189 [0.000] 42.8735 [0.000] 53.9133 [0.000] @@ -988,19 +991,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 32]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 32 -1 0] -63.0962 [1.000] -63.0961 [1.000] -29.5471 [1.000] -29.5462 [1.000] -29.4146 [1.000] -[kpt 32 -1 1] -29.4145 [1.000] -29.2981 [1.000] -29.2980 [1.000] 19.5257 [1.000] 19.5267 [1.000] -[kpt 32 -1 2] 21.1389 [1.000] 21.1399 [1.000] 21.6568 [1.000] 21.6596 [1.000] 23.3254 [1.000] -[kpt 32 -1 3] 23.3257 [1.000] 23.3910 [1.000] 23.3911 [1.000] 28.9239 [0.000] 28.9249 [0.000] -[kpt 32 -1 4] 1149.6530 [0.000] 1230.5344 [0.000] 1372.3604 [0.000] 1742.1359 [0.000] +[kpt 32 -1 0] -63.1044 [1.000] -63.1020 [1.000] -29.7019 [1.000] -29.6953 [1.000] -29.4319 [1.000] +[kpt 32 -1 1] -29.4145 [1.000] -29.3326 [1.000] -29.2981 [1.000] 17.0470 [1.000] 17.0547 [1.000] +[kpt 32 -1 2] 20.1926 [1.000] 20.2164 [1.000] 20.6319 [1.000] 21.1399 [1.000] 23.1810 [1.000] +[kpt 32 -1 3] 23.2424 [1.000] 23.3260 [1.000] 23.3885 [1.000] 27.1129 [0.000] 27.1238 [0.000] +[kpt 32 -1 4] 30.8070 [0.000] 30.8886 [0.000] 42.3552 [0.000] 58.1645 [0.000] ------------ SPIN DOWN -------------- -[kpt 32 -1 0] -59.4052 [1.000] -59.4050 [1.000] -25.9791 [1.000] -25.9779 [1.000] -25.8346 [1.000] -[kpt 32 -1 1] -25.8344 [1.000] -25.7096 [1.000] -25.7095 [1.000] 22.0329 [1.000] 22.0347 [1.000] -[kpt 32 -1 2] 24.1896 [1.000] 24.1908 [1.000] 24.6087 [1.000] 24.6118 [1.000] 26.5372 [0.000] -[kpt 32 -1 3] 26.5377 [0.000] 26.6017 [0.000] 26.6019 [0.000] 31.1123 [0.000] 31.1128 [0.000] -[kpt 32 -1 4] 1150.9312 [0.000] 1231.7907 [0.000] 1373.6704 [0.000] 1743.3744 [0.000] +[kpt 32 -1 0] -59.4174 [1.000] -59.4139 [1.000] -26.2109 [1.000] -26.2011 [1.000] -25.8630 [1.000] +[kpt 32 -1 1] -25.8343 [1.000] -25.7597 [1.000] -25.7096 [1.000] 18.6684 [1.000] 18.6778 [1.000] +[kpt 32 -1 2] 23.0104 [1.000] 23.0592 [1.000] 23.4785 [1.000] 24.1909 [0.771] 26.2995 [0.000] +[kpt 32 -1 3] 26.4029 [0.000] 26.5381 [0.000] 26.6010 [0.000] 30.0563 [0.000] 30.0746 [0.000] +[kpt 32 -1 4] 32.4468 [0.000] 32.5284 [0.000] 43.8773 [0.000] 59.5826 [0.000] @@ -1010,19 +1013,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 33]: 0.375000 0.500000 0 ------------- SPIN UP --------------- -[kpt 33 -1 0] -63.0993 [1.000] -63.0992 [1.000] -29.5180 [1.000] -29.5156 [1.000] -29.4162 [1.000] -[kpt 33 -1 1] -29.4157 [1.000] -29.3327 [1.000] -29.3326 [1.000] 20.2224 [1.000] 20.2242 [1.000] -[kpt 33 -1 2] 20.6603 [1.000] 20.6610 [1.000] 22.1911 [1.000] 22.1983 [1.000] 23.3566 [1.000] -[kpt 33 -1 3] 23.3570 [1.000] 23.3985 [1.000] 23.3988 [1.000] 29.6859 [0.000] 29.6860 [0.000] -[kpt 33 -1 4] 807.2514 [0.000] 1080.1099 [0.000] 1226.0218 [0.000] 1260.5461 [0.000] +[kpt 33 -1 0] -63.1010 [1.000] -63.0998 [1.000] -29.6543 [1.000] -29.6506 [1.000] -29.4587 [1.000] +[kpt 33 -1 1] -29.4246 [1.000] -29.3462 [1.000] -29.3326 [1.000] 17.5602 [1.000] 17.5672 [1.000] +[kpt 33 -1 2] 20.5049 [1.000] 20.6485 [1.000] 20.6611 [1.000] 20.7512 [1.000] 23.2494 [1.000] +[kpt 33 -1 3] 23.2730 [1.000] 23.3572 [1.000] 23.3990 [1.000] 28.1546 [0.000] 28.2160 [0.000] +[kpt 33 -1 4] 29.7707 [0.000] 29.7978 [0.000] 47.9598 [0.000] 59.4048 [0.000] ------------ SPIN DOWN -------------- -[kpt 33 -1 0] -59.4102 [1.000] -59.4101 [1.000] -25.9457 [1.000] -25.9422 [1.000] -25.8373 [1.000] -[kpt 33 -1 1] -25.8365 [1.000] -25.7470 [1.000] -25.7468 [1.000] 22.9046 [1.000] 22.9069 [1.000] -[kpt 33 -1 2] 23.6785 [1.000] 23.6795 [1.000] 25.3184 [0.000] 25.3274 [0.000] 26.5671 [0.000] -[kpt 33 -1 3] 26.5676 [0.000] 26.6157 [0.000] 26.6162 [0.000] 31.5476 [0.000] 31.5476 [0.000] -[kpt 33 -1 4] 808.6059 [0.000] 1081.5041 [0.000] 1227.3137 [0.000] 1261.9198 [0.000] +[kpt 33 -1 0] -59.4126 [1.000] -59.4110 [1.000] -26.1525 [1.000] -26.1471 [1.000] -25.9002 [1.000] +[kpt 33 -1 1] -25.8473 [1.000] -25.7663 [1.000] -25.7467 [1.000] 19.3209 [1.000] 19.3278 [1.000] +[kpt 33 -1 2] 23.2082 [1.000] 23.5025 [1.000] 23.6254 [1.000] 23.6797 [1.000] 26.3994 [0.000] +[kpt 33 -1 3] 26.4198 [0.000] 26.5679 [0.000] 26.6164 [0.000] 30.9355 [0.000] 31.0184 [0.000] +[kpt 33 -1 4] 31.5716 [0.000] 31.5889 [0.000] 49.3073 [0.000] 60.7786 [0.000] @@ -1032,97 +1035,54 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 34]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 34 -1 0] -63.1022 [1.000] -63.1022 [1.000] -29.4279 [1.000] -29.4250 [1.000] -29.4247 [1.000] -[kpt 34 -1 1] -29.4246 [1.000] -29.4245 [1.000] -29.4245 [1.000] 21.2633 [1.000] 21.2761 [1.000] -[kpt 34 -1 2] 21.2768 [1.000] 21.2771 [1.000] 21.2772 [1.000] 21.2772 [1.000] 23.4040 [1.000] -[kpt 34 -1 3] 23.4043 [1.000] 23.4045 [1.000] 23.4045 [1.000] 30.1023 [0.000] 30.1025 [0.000] -[kpt 34 -1 4] 782.7652 [0.000] 1145.9364 [0.000] 1371.7584 [0.000] 1421.8779 [0.000] +[kpt 34 -1 0] -63.1042 [1.000] -63.1022 [1.000] -29.5513 [1.000] -29.5470 [1.000] -29.4767 [1.000] +[kpt 34 -1 1] -29.4277 [1.000] -29.4245 [1.000] -29.4245 [1.000] 17.6834 [1.000] 17.6954 [1.000] +[kpt 34 -1 2] 20.9287 [1.000] 21.2388 [1.000] 21.2772 [1.000] 21.2772 [1.000] 23.3133 [1.000] +[kpt 34 -1 3] 23.3684 [1.000] 23.4046 [1.000] 23.4046 [1.000] 29.6845 [0.000] 29.7350 [0.000] +[kpt 34 -1 4] 30.0236 [0.000] 30.1025 [0.000] 45.0774 [0.000] 61.6178 [0.000] ------------ SPIN DOWN -------------- -[kpt 34 -1 0] -59.4150 [1.000] -59.4150 [1.000] -25.8501 [1.000] -25.8460 [1.000] -25.8454 [1.000] -[kpt 34 -1 1] -25.8453 [1.000] -25.8453 [1.000] -25.8453 [1.000] 24.3221 [1.000] 24.3382 [1.000] -[kpt 34 -1 2] 24.3392 [1.000] 24.3395 [1.000] 24.3397 [1.000] 24.3397 [1.000] 26.6217 [0.000] -[kpt 34 -1 3] 26.6221 [0.000] 26.6223 [0.000] 26.6224 [0.000] 31.5786 [0.000] 31.5788 [0.000] -[kpt 34 -1 4] 784.1514 [0.000] 1147.3122 [0.000] 1373.0994 [0.000] 1423.1681 [0.000] - - -Charge density mixing: Linear with a constant of 0.50 - -Diagonalization using lapack for step=0 count=19 - - -Diagonalization using lapack for step=0 count=20 - - -Diagonalization using lapack for step=0 count=21 - - -Diagonalization using lapack for step=0 count=22 - - -Diagonalization using lapack for step=0 count=23 - - -Diagonalization using lapack for step=0 count=24 - - -Diagonalization using lapack for step=0 count=25 - - -Diagonalization using lapack for step=0 count=26 - - -Diagonalization using lapack for step=0 count=27 - - -Diagonalization using lapack for step=0 count=28 - - -Diagonalization using lapack for step=0 count=29 - - -Diagonalization using lapack for step=0 count=30 - - -Diagonalization using lapack for step=0 count=31 - - -Diagonalization using lapack for step=0 count=32 - - -Diagonalization using lapack for step=0 count=33 +[kpt 34 -1 0] -59.4179 [1.000] -59.4150 [1.000] -26.0361 [1.000] -26.0297 [1.000] -25.9239 [1.000] +[kpt 34 -1 1] -25.8501 [1.000] -25.8453 [1.000] -25.8453 [1.000] 19.5620 [1.000] 19.5752 [1.000] +[kpt 34 -1 2] 23.8705 [1.000] 24.2782 [0.120] 24.3397 [0.014] 24.3397 [0.014] 26.4804 [0.000] +[kpt 34 -1 3] 26.5663 [0.000] 26.6224 [0.000] 26.6224 [0.000] 31.4782 [0.000] 31.5789 [0.000] +[kpt 34 -1 4] 32.3149 [0.000] 32.3850 [0.000] 46.4519 [0.000] 62.9947 [0.000] -Diagonalization using lapack for step=0 count=34 - - -Diagonalization using lapack for step=0 count=35 - - -Diagonalization using lapack for step=0 count=36 - +Davidson converged in 4 steps +Davidson converged in 5 steps +Davidson converged in 5 steps +Davidson converged in 5 steps +Davidson converged in 5 steps +Davidson converged in 5 steps +Davidson converged in 5 steps +Davidson converged in 5 steps +Davidson converged in 5 steps +Davidson converged in 5 steps +Davidson converged in 5 steps +Davidson converged in 5 steps +Davidson converged in 4 steps +Davidson converged in 5 steps +Davidson converged in 5 steps +Davidson converged in 4 steps +Davidson converged in 5 steps +Davidson converged in 5 steps -FERMI ENERGY = 25.79655593 eV -@@ EIGENVALUE SUM = -7.056200 Ha +FERMI ENERGY = 23.21599486 eV +@@ EIGENVALUE SUM = -9.963881 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -75.787586 Ha -@@ VXC = -36.928742 Ha -@@ EXC = -30.609968 Ha -@@ TOTAL ENERGY = -250.515804 Ha +@@ ELECTROSTATIC = -73.172369 Ha +@@ VXC = -36.511337 Ha +@@ EXC = -30.278094 Ha +@@ TOTAL ENERGY = -250.893799 Ha @@ estimated error = **************** -@@ TOTAL MAGNETIZATION = 5.91499216 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 5.91499216 Bohr mag/cell -Charge density mixing: Linear with a constant of 0.50 - - write_data: Opening output file 'Waves/wave.out.restart' failed - Trying to create subdirectory in case it does not exist - - Creating directory Waves successfully - +@@ TOTAL MAGNETIZATION = 6.40000000 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 6.40000000 Bohr mag/cell +Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 4 files = 8.7 Mb -WriteData: writing took 0.1 seconds, writing speed 75.668 Mbps +WriteData: total size of each of the 4 files = 8.6 Mb +WriteData: writing took 0.1 seconds, writing speed 96.146 Mbps WriteRestart: writing took 0.1 seconds @@ -1131,19 +1091,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 0 0] -60.5508 [1.000] -60.3446 [1.000] -27.2421 [1.000] -27.2393 [1.000] -27.2371 [1.000] -[kpt 0 0 1] -26.7811 [1.000] -26.7809 [1.000] -26.7809 [1.000] 9.6429 [1.000] 18.2028 [1.000] -[kpt 0 0 2] 18.3467 [1.000] 22.3631 [1.000] 22.3704 [1.000] 22.3713 [1.000] 24.5452 [1.000] -[kpt 0 0 3] 24.5603 [1.000] 26.1608 [0.000] 26.1622 [0.000] 26.1624 [0.000] 40.7400 [0.000] -[kpt 0 0 4] 49.3289 [0.000] 63.0872 [0.000] 69.9722 [0.000] 85.0113 [0.000] +[kpt 0 0 0] -63.2636 [1.000] -63.0784 [1.000] -29.7688 [1.000] -29.7688 [1.000] -29.7688 [1.000] +[kpt 0 0 1] -29.3559 [1.000] -29.3559 [1.000] -29.3559 [1.000] 9.3514 [1.000] 16.0235 [1.000] +[kpt 0 0 2] 16.0235 [1.000] 20.2765 [1.000] 20.2765 [1.000] 20.2765 [1.000] 22.3770 [1.000] +[kpt 0 0 3] 22.3770 [1.000] 23.8627 [0.000] 23.8627 [0.000] 23.8627 [0.000] 28.0524 [0.000] +[kpt 0 0 4] 28.0669 [0.000] 28.0669 [0.000] 36.8107 [0.000] 36.8108 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 0 0] -57.1841 [1.000] -56.9552 [1.000] -24.0395 [1.000] -24.0353 [1.000] -24.0319 [1.000] -[kpt 0 0 1] -23.5247 [1.000] -23.5244 [1.000] -23.5244 [1.000] 10.5586 [1.000] 20.1787 [1.000] -[kpt 0 0 2] 20.3692 [1.000] 24.7902 [1.000] 24.8003 [1.000] 24.8016 [1.000] 27.3731 [0.000] -[kpt 0 0 3] 27.3948 [0.000] 28.9966 [0.000] 28.9985 [0.000] 28.9988 [0.000] 42.2025 [0.000] -[kpt 0 0 4] 51.0752 [0.000] 64.4712 [0.000] 72.2217 [0.000] 86.6881 [0.000] +[kpt 0 0 0] -59.6027 [1.000] -59.3955 [1.000] -26.3100 [1.000] -26.3099 [1.000] -26.3099 [1.000] +[kpt 0 0 1] -25.8452 [1.000] -25.8452 [1.000] -25.8452 [1.000] 10.5431 [1.000] 17.8912 [1.000] +[kpt 0 0 2] 17.8912 [1.000] 22.8760 [1.000] 22.8760 [1.000] 22.8760 [1.000] 25.1868 [0.000] +[kpt 0 0 3] 25.1868 [0.000] 26.9333 [0.000] 26.9333 [0.000] 26.9333 [0.000] 29.3669 [0.000] +[kpt 0 0 4] 29.3796 [0.000] 29.3796 [0.000] 39.3577 [0.000] 39.3579 [0.000] @@ -1153,19 +1113,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 0 0] -60.5415 [1.000] -60.3506 [1.000] -27.2389 [1.000] -27.2208 [1.000] -27.2201 [1.000] -[kpt 1 0 1] -26.8169 [1.000] -26.7971 [1.000] -26.7969 [1.000] 9.9913 [1.000] 18.5829 [1.000] -[kpt 1 0 2] 18.6324 [1.000] 22.3705 [1.000] 22.3744 [1.000] 22.5022 [1.000] 24.3227 [1.000] -[kpt 1 0 3] 24.6562 [1.000] 25.7870 [0.587] 25.7966 [0.500] 26.0108 [0.000] 34.8982 [0.000] -[kpt 1 0 4] 64.2572 [0.000] 70.6934 [0.000] 94.6178 [0.000] 106.3674 [0.000] +[kpt 1 0 0] -63.2554 [1.000] -63.0843 [1.000] -29.7682 [1.000] -29.7521 [1.000] -29.7521 [1.000] +[kpt 1 0 1] -29.3872 [1.000] -29.3706 [1.000] -29.3706 [1.000] 9.6865 [1.000] 16.0893 [1.000] +[kpt 1 0 2] 16.2210 [1.000] 20.2313 [1.000] 20.2313 [1.000] 20.3995 [1.000] 22.0838 [1.000] +[kpt 1 0 3] 22.4834 [1.000] 23.1753 [0.817] 23.1753 [0.817] 23.7112 [0.000] 26.8542 [0.000] +[kpt 1 0 4] 29.0901 [0.000] 29.0901 [0.000] 36.8233 [0.000] 37.2934 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 0 0] -57.1737 [1.000] -56.9616 [1.000] -24.0357 [1.000] -24.0146 [1.000] -24.0134 [1.000] -[kpt 1 0 1] -23.5659 [1.000] -23.5424 [1.000] -23.5421 [1.000] 10.9134 [1.000] 20.6298 [1.000] -[kpt 1 0 2] 20.6701 [1.000] 24.7966 [1.000] 24.8017 [1.000] 24.9440 [1.000] 27.1225 [0.000] -[kpt 1 0 3] 27.5037 [0.000] 28.5690 [0.000] 28.5820 [0.000] 28.8301 [0.000] 36.2513 [0.000] -[kpt 1 0 4] 66.0774 [0.000] 72.7183 [0.000] 96.4531 [0.000] 108.0500 [0.000] +[kpt 1 0 0] -59.5935 [1.000] -59.4021 [1.000] -26.3101 [1.000] -26.2911 [1.000] -26.2911 [1.000] +[kpt 1 0 1] -25.8814 [1.000] -25.8617 [1.000] -25.8617 [1.000] 10.8836 [1.000] 17.9215 [1.000] +[kpt 1 0 2] 18.1046 [1.000] 22.8071 [1.000] 22.8071 [1.000] 23.0120 [0.999] 24.8199 [0.000] +[kpt 1 0 3] 25.3158 [0.000] 25.9051 [0.000] 25.9051 [0.000] 26.7572 [0.000] 28.3750 [0.000] +[kpt 1 0 4] 30.7478 [0.000] 30.7478 [0.000] 39.3487 [0.000] 39.5689 [0.000] @@ -1175,19 +1135,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 2 0 0] -60.5155 [1.000] -60.3684 [1.000] -27.2377 [1.000] -27.1715 [1.000] -27.1660 [1.000] -[kpt 2 0 1] -26.9109 [1.000] -26.8431 [1.000] -26.8429 [1.000] 11.0047 [1.000] 18.4698 [1.000] -[kpt 2 0 2] 19.0771 [1.000] 22.4319 [1.000] 22.4345 [1.000] 22.8963 [1.000] 23.6443 [1.000] -[kpt 2 0 3] 24.8090 [1.000] 24.8970 [1.000] 24.9267 [1.000] 25.5891 [1.000] 27.7020 [0.000] -[kpt 2 0 4] 54.4054 [0.000] 61.1928 [0.000] 88.1969 [0.000] 95.4977 [0.000] +[kpt 2 0 0] -63.2328 [1.000] -63.1018 [1.000] -29.7599 [1.000] -29.7050 [1.000] -29.7050 [1.000] +[kpt 2 0 1] -29.4692 [1.000] -29.4129 [1.000] -29.4129 [1.000] 10.6522 [1.000] 16.0509 [1.000] +[kpt 2 0 2] 16.7991 [1.000] 20.1564 [1.000] 20.1564 [1.000] 20.7551 [1.000] 21.2716 [1.000] +[kpt 2 0 3] 22.0279 [1.000] 22.0279 [1.000] 22.7462 [1.000] 23.2866 [0.069] 24.8410 [0.000] +[kpt 2 0 4] 31.2863 [0.000] 31.2863 [0.000] 36.8761 [0.000] 37.3256 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 0 0] -57.1446 [1.000] -56.9807 [1.000] -24.0393 [1.000] -23.9607 [1.000] -23.9525 [1.000] -[kpt 2 0 1] -23.6738 [1.000] -23.5932 [1.000] -23.5930 [1.000] 11.9454 [1.000] 20.2208 [1.000] -[kpt 2 0 2] 21.1507 [1.000] 24.8569 [1.000] 24.8606 [1.000] 25.3785 [1.000] 26.3465 [0.000] -[kpt 2 0 3] 27.4434 [0.000] 27.6005 [0.000] 27.7763 [0.000] 28.3628 [0.000] 29.4258 [0.000] -[kpt 2 0 4] 56.2601 [0.000] 63.1440 [0.000] 89.8786 [0.000] 96.9418 [0.000] +[kpt 2 0 0] -59.5681 [1.000] -59.4215 [1.000] -26.3029 [1.000] -26.2381 [1.000] -26.2381 [1.000] +[kpt 2 0 1] -25.9761 [1.000] -25.9092 [1.000] -25.9092 [1.000] 11.8651 [1.000] 17.7402 [1.000] +[kpt 2 0 2] 18.7323 [1.000] 22.6777 [1.000] 22.6777 [1.000] 23.4057 [0.001] 23.8248 [0.000] +[kpt 2 0 3] 24.5481 [0.000] 24.5481 [0.000] 25.6324 [0.000] 26.2660 [0.000] 26.7784 [0.000] +[kpt 2 0 4] 33.1652 [0.000] 33.1652 [0.000] 39.1929 [0.000] 39.3345 [0.000] @@ -1197,19 +1157,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 3 0 0] -60.4779 [1.000] -60.3991 [1.000] -27.2081 [1.000] -27.0950 [1.000] -27.0897 [1.000] -[kpt 3 0 1] -27.0287 [1.000] -26.9133 [1.000] -26.9132 [1.000] 12.6039 [1.000] 16.8404 [1.000] -[kpt 3 0 2] 20.0386 [1.000] 22.6435 [1.000] 22.6625 [1.000] 22.6652 [1.000] 23.4880 [1.000] -[kpt 3 0 3] 23.7284 [1.000] 23.8918 [1.000] 24.9624 [1.000] 25.1194 [1.000] 25.4516 [1.000] -[kpt 3 0 4] 53.1329 [0.000] 63.6679 [0.000] 74.2093 [0.000] 80.4278 [0.000] +[kpt 3 0 0] -63.2001 [1.000] -63.1292 [1.000] -29.7296 [1.000] -29.6357 [1.000] -29.6357 [1.000] +[kpt 3 0 1] -29.5728 [1.000] -29.4776 [1.000] -29.4776 [1.000] 12.1229 [1.000] 15.3425 [1.000] +[kpt 3 0 2] 17.7109 [1.000] 20.1224 [1.000] 20.1913 [1.000] 20.1913 [1.000] 21.0809 [1.000] +[kpt 3 0 3] 21.0809 [1.000] 21.3020 [1.000] 22.6705 [1.000] 23.0161 [0.999] 23.5752 [0.000] +[kpt 3 0 4] 33.9226 [0.000] 33.9226 [0.000] 37.0362 [0.000] 37.2703 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 0 0] -57.1023 [1.000] -57.0148 [1.000] -24.0097 [1.000] -23.8758 [1.000] -23.8679 [1.000] -[kpt 3 0 1] -23.8080 [1.000] -23.6708 [1.000] -23.6707 [1.000] 13.5803 [1.000] 18.0878 [1.000] -[kpt 3 0 2] 22.2168 [1.000] 25.0986 [1.000] 25.1053 [1.000] 25.2148 [1.000] 26.0289 [0.000] -[kpt 3 0 3] 26.2191 [0.000] 26.4378 [0.000] 27.6684 [0.000] 27.8448 [0.000] 28.0004 [0.000] -[kpt 3 0 4] 55.0202 [0.000] 65.2992 [0.000] 75.9194 [0.000] 82.1120 [0.000] +[kpt 3 0 0] -59.5314 [1.000] -59.4521 [1.000] -26.2710 [1.000] -26.1599 [1.000] -26.1599 [1.000] +[kpt 3 0 1] -26.0949 [1.000] -25.9819 [1.000] -25.9819 [1.000] 13.3652 [1.000] 16.8010 [1.000] +[kpt 3 0 2] 19.7329 [1.000] 22.4631 [1.000] 22.6579 [1.000] 22.6579 [1.000] 23.5270 [0.000] +[kpt 3 0 3] 23.5270 [0.000] 24.0151 [0.000] 25.5600 [0.000] 25.9289 [0.000] 26.0120 [0.000] +[kpt 3 0 4] 35.8914 [0.000] 35.8914 [0.000] 38.8044 [0.000] 39.3645 [0.000] @@ -1219,19 +1179,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 4 0 0] -60.4375 [1.000] -60.4357 [1.000] -27.1375 [1.000] -27.1328 [1.000] -27.0035 [1.000] -[kpt 4 0 1] -27.0016 [1.000] -26.9974 [1.000] -26.9973 [1.000] 14.6028 [1.000] 14.6683 [1.000] -[kpt 4 0 2] 21.2497 [1.000] 21.5081 [1.000] 22.9676 [1.000] 23.0475 [1.000] 23.1700 [1.000] -[kpt 4 0 3] 23.1777 [1.000] 24.2021 [1.000] 24.2347 [1.000] 25.1913 [1.000] 25.2504 [1.000] -[kpt 4 0 4] 60.7922 [0.000] 63.5439 [0.000] 82.1564 [0.000] 88.0574 [0.000] +[kpt 4 0 0] -63.1635 [1.000] -63.1635 [1.000] -29.6664 [1.000] -29.6663 [1.000] -29.5556 [1.000] +[kpt 4 0 1] -29.5556 [1.000] -29.5556 [1.000] -29.5556 [1.000] 13.8463 [1.000] 13.8463 [1.000] +[kpt 4 0 2] 18.8671 [1.000] 18.8672 [1.000] 20.4715 [1.000] 20.4715 [1.000] 20.4715 [1.000] +[kpt 4 0 3] 20.4715 [1.000] 21.9719 [1.000] 21.9719 [1.000] 23.1914 [0.712] 23.1914 [0.712] +[kpt 4 0 4] 36.7747 [0.000] 36.7937 [0.000] 36.7969 [0.000] 36.9513 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 0 0] -57.0575 [1.000] -57.0549 [1.000] -23.9318 [1.000] -23.9249 [1.000] -23.7729 [1.000] -[kpt 4 0 1] -23.7699 [1.000] -23.7637 [1.000] -23.7635 [1.000] 15.6455 [1.000] 15.7197 [1.000] -[kpt 4 0 2] 23.5869 [1.000] 23.9370 [1.000] 25.3892 [1.000] 25.4975 [1.000] 25.6561 [0.994] -[kpt 4 0 3] 25.6662 [0.992] 26.8183 [0.000] 26.8636 [0.000] 27.9547 [0.000] 28.0375 [0.000] -[kpt 4 0 4] 62.4860 [0.000] 65.5004 [0.000] 84.0225 [0.000] 89.8496 [0.000] +[kpt 4 0 0] -59.4905 [1.000] -59.4905 [1.000] -26.2008 [1.000] -26.2008 [1.000] -26.0697 [1.000] +[kpt 4 0 1] -26.0697 [1.000] -26.0697 [1.000] -26.0697 [1.000] 15.1520 [1.000] 15.1520 [1.000] +[kpt 4 0 2] 21.0243 [1.000] 21.0243 [1.000] 22.9077 [1.000] 22.9077 [1.000] 22.9078 [1.000] +[kpt 4 0 3] 22.9078 [1.000] 24.7675 [0.000] 24.7676 [0.000] 25.9848 [0.000] 25.9849 [0.000] +[kpt 4 0 4] 38.7882 [0.000] 38.9416 [0.000] 38.9508 [0.000] 39.1339 [0.000] @@ -1241,19 +1201,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 5 0 0] -60.5328 [1.000] -60.3563 [1.000] -27.2673 [1.000] -27.2047 [1.000] -27.1799 [1.000] -[kpt 5 0 1] -26.8816 [1.000] -26.8117 [1.000] -26.7810 [1.000] 10.3339 [1.000] 18.7054 [1.000] -[kpt 5 0 2] 19.0492 [1.000] 22.1035 [1.000] 22.3352 [1.000] 22.8926 [1.000] 24.3153 [1.000] -[kpt 5 0 3] 24.5995 [1.000] 24.9973 [1.000] 25.1102 [1.000] 26.2259 [0.000] 32.5971 [0.000] -[kpt 5 0 4] 54.7698 [0.000] 62.5136 [0.000] 84.5781 [0.000] 99.2638 [0.000] +[kpt 5 0 0] -63.2478 [1.000] -63.0897 [1.000] -29.7951 [1.000] -29.7366 [1.000] -29.7100 [1.000] +[kpt 5 0 1] -29.4448 [1.000] -29.3841 [1.000] -29.3562 [1.000] 10.0143 [1.000] 16.2496 [1.000] +[kpt 5 0 2] 16.3166 [1.000] 19.9757 [1.000] 20.1126 [1.000] 20.7369 [1.000] 22.0988 [1.000] +[kpt 5 0 3] 22.3997 [1.000] 22.4191 [1.000] 22.5270 [1.000] 23.9228 [0.000] 27.2717 [0.000] +[kpt 5 0 4] 28.3222 [0.000] 29.8481 [0.000] 36.9981 [0.000] 38.1136 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 0 0] -57.1640 [1.000] -56.9678 [1.000] -24.0668 [1.000] -23.9971 [1.000] -23.9719 [1.000] -[kpt 5 0 1] -23.6389 [1.000] -23.5585 [1.000] -23.5246 [1.000] 11.2622 [1.000] 20.7356 [1.000] -[kpt 5 0 2] 21.1546 [1.000] 24.5004 [1.000] 24.7557 [1.000] 25.3701 [1.000] 27.1061 [0.000] -[kpt 5 0 3] 27.4397 [0.000] 27.4858 [0.000] 27.8054 [0.000] 29.0693 [0.000] 34.1675 [0.000] -[kpt 5 0 4] 56.4360 [0.000] 64.1845 [0.000] 86.3286 [0.000] 100.9030 [0.000] +[kpt 5 0 0] -59.5850 [1.000] -59.4081 [1.000] -26.3408 [1.000] -26.2736 [1.000] -26.2442 [1.000] +[kpt 5 0 1] -25.9470 [1.000] -25.8768 [1.000] -25.8457 [1.000] 11.2167 [1.000] 18.0778 [1.000] +[kpt 5 0 2] 18.1854 [1.000] 22.5167 [1.000] 22.6387 [1.000] 23.3783 [0.003] 24.8479 [0.000] +[kpt 5 0 3] 25.0206 [0.000] 25.0332 [0.000] 25.2089 [0.000] 27.0023 [0.000] 28.9098 [0.000] +[kpt 5 0 4] 30.3177 [0.000] 31.5668 [0.000] 39.3682 [0.000] 40.3365 [0.000] @@ -1263,19 +1223,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 6 0 0] -60.5085 [1.000] -60.3730 [1.000] -27.2860 [1.000] -27.1541 [1.000] -27.1076 [1.000] -[kpt 6 0 1] -26.9922 [1.000] -26.8537 [1.000] -26.8018 [1.000] 11.3315 [1.000] 18.6847 [1.000] -[kpt 6 0 2] 19.5251 [1.000] 21.9491 [1.000] 22.2493 [1.000] 23.4901 [1.000] 23.9139 [1.000] -[kpt 6 0 3] 23.9611 [1.000] 24.0903 [1.000] 24.8146 [1.000] 26.0775 [0.000] 29.1914 [0.000] -[kpt 6 0 4] 59.5102 [0.000] 68.6051 [0.000] 83.7245 [0.000] 92.2939 [0.000] +[kpt 6 0 0] -63.2266 [1.000] -63.1056 [1.000] -29.8092 [1.000] -29.6928 [1.000] -29.6467 [1.000] +[kpt 6 0 1] -29.5426 [1.000] -29.4229 [1.000] -29.3752 [1.000] 10.9569 [1.000] 16.2398 [1.000] +[kpt 6 0 2] 16.8218 [1.000] 19.7543 [1.000] 19.8291 [1.000] 21.2455 [1.000] 21.3585 [1.000] +[kpt 6 0 3] 21.5663 [1.000] 21.6210 [1.000] 22.6455 [1.000] 23.7386 [0.000] 25.4123 [0.000] +[kpt 6 0 4] 29.8615 [0.000] 31.7168 [0.000] 36.9657 [0.000] 38.0278 [0.000] ------------ SPIN DOWN -------------- -[kpt 6 0 0] -57.1367 [1.000] -56.9858 [1.000] -24.0902 [1.000] -23.9399 [1.000] -23.8906 [1.000] -[kpt 6 0 1] -23.7644 [1.000] -23.6048 [1.000] -23.5479 [1.000] 12.2790 [1.000] 20.4858 [1.000] -[kpt 6 0 2] 21.6478 [1.000] 24.3251 [1.000] 24.6514 [1.000] 26.0317 [0.000] 26.2987 [0.000] -[kpt 6 0 3] 26.6416 [0.000] 26.6700 [0.000] 27.6830 [0.000] 28.9030 [0.000] 31.2234 [0.000] -[kpt 6 0 4] 61.3786 [0.000] 70.6222 [0.000] 85.4238 [0.000] 93.8567 [0.000] +[kpt 6 0 0] -59.5612 [1.000] -59.4258 [1.000] -26.3582 [1.000] -26.2242 [1.000] -26.1733 [1.000] +[kpt 6 0 1] -26.0588 [1.000] -25.9203 [1.000] -25.8673 [1.000] 12.1757 [1.000] 17.9426 [1.000] +[kpt 6 0 2] 18.7203 [1.000] 22.2339 [1.000] 22.2405 [1.000] 23.8462 [0.000] 23.9358 [0.000] +[kpt 6 0 3] 23.9543 [0.000] 24.2801 [0.000] 25.5107 [0.000] 26.7743 [0.000] 27.4767 [0.000] +[kpt 6 0 4] 31.9702 [0.000] 33.5482 [0.000] 39.1502 [0.000] 39.8359 [0.000] @@ -1285,19 +1245,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 7 0 0] -60.4734 [1.000] -60.4001 [1.000] -27.2736 [1.000] -27.1119 [1.000] -27.0814 [1.000] -[kpt 7 0 1] -27.0236 [1.000] -26.9180 [1.000] -26.8565 [1.000] 12.9062 [1.000] 17.1587 [1.000] -[kpt 7 0 2] 20.1625 [1.000] 22.0392 [1.000] 22.1232 [1.000] 23.1176 [1.000] 23.4062 [1.000] -[kpt 7 0 3] 23.6373 [1.000] 24.1814 [1.000] 25.0735 [1.000] 25.5982 [0.999] 26.2648 [0.000] -[kpt 7 0 4] 53.9076 [0.000] 65.9486 [0.000] 79.4382 [0.000] 115.8675 [0.000] +[kpt 7 0 0] -63.1962 [1.000] -63.1307 [1.000] -29.7936 [1.000] -29.6500 [1.000] -29.6284 [1.000] +[kpt 7 0 1] -29.5722 [1.000] -29.4823 [1.000] -29.4250 [1.000] 12.3867 [1.000] 15.5206 [1.000] +[kpt 7 0 2] 17.6304 [1.000] 19.3688 [1.000] 19.7108 [1.000] 20.4899 [1.000] 21.0493 [1.000] +[kpt 7 0 3] 21.0537 [1.000] 21.8637 [1.000] 22.9532 [1.000] 23.2193 [0.469] 23.8466 [0.000] +[kpt 7 0 4] 31.8876 [0.000] 34.1828 [0.000] 35.9057 [0.000] 36.9638 [0.000] ------------ SPIN DOWN -------------- -[kpt 7 0 0] -57.0972 [1.000] -57.0157 [1.000] -24.0800 [1.000] -23.8995 [1.000] -23.8585 [1.000] -[kpt 7 0 1] -23.7968 [1.000] -23.6758 [1.000] -23.6088 [1.000] 13.8912 [1.000] 18.4516 [1.000] -[kpt 7 0 2] 22.3227 [1.000] 24.4180 [1.000] 24.5436 [1.000] 25.5882 [1.000] 25.9886 [0.001] -[kpt 7 0 3] 26.1674 [0.000] 26.7946 [0.000] 27.9526 [0.000] 28.3694 [0.000] 28.6827 [0.000] -[kpt 7 0 4] 55.8441 [0.000] 67.6217 [0.000] 81.1346 [0.000] 117.4328 [0.000] +[kpt 7 0 0] -59.5271 [1.000] -59.4538 [1.000] -26.3425 [1.000] -26.1813 [1.000] -26.1516 [1.000] +[kpt 7 0 1] -26.0896 [1.000] -25.9871 [1.000] -25.9236 [1.000] 13.6375 [1.000] 16.9968 [1.000] +[kpt 7 0 2] 19.6038 [1.000] 21.6077 [1.000] 22.1497 [1.000] 22.9173 [1.000] 23.4878 [0.000] +[kpt 7 0 3] 23.6084 [0.000] 24.6214 [0.000] 25.8595 [0.000] 26.1617 [0.000] 26.3185 [0.000] +[kpt 7 0 4] 34.0295 [0.000] 36.0899 [0.000] 37.8778 [0.000] 38.8995 [0.000] @@ -1307,19 +1267,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 8 0 0] -60.4359 [1.000] -60.4346 [1.000] -27.2165 [1.000] -27.2112 [1.000] -27.0035 [1.000] -[kpt 8 0 1] -26.9958 [1.000] -26.9362 [1.000] -26.9329 [1.000] 14.9074 [1.000] 14.9573 [1.000] -[kpt 8 0 2] 21.2483 [1.000] 21.4487 [1.000] 22.2425 [1.000] 22.4380 [1.000] 23.4707 [1.000] -[kpt 8 0 3] 23.5798 [1.000] 24.9005 [1.000] 24.9167 [1.000] 25.2547 [1.000] 25.3279 [1.000] -[kpt 8 0 4] 58.2000 [0.000] 70.0418 [0.000] 79.4444 [0.000] 89.7795 [0.000] +[kpt 8 0 0] -63.1624 [1.000] -63.1623 [1.000] -29.7396 [1.000] -29.7396 [1.000] -29.5543 [1.000] +[kpt 8 0 1] -29.5543 [1.000] -29.4946 [1.000] -29.4946 [1.000] 14.0561 [1.000] 14.0562 [1.000] +[kpt 8 0 2] 18.5714 [1.000] 18.5715 [1.000] 19.9372 [1.000] 19.9372 [1.000] 20.8847 [1.000] +[kpt 8 0 3] 20.8848 [1.000] 22.5506 [1.000] 22.5507 [1.000] 23.2060 [0.591] 23.2060 [0.591] +[kpt 8 0 4] 33.8917 [0.000] 33.8970 [0.000] 36.9498 [0.000] 37.1846 [0.000] ------------ SPIN DOWN -------------- -[kpt 8 0 0] -57.0556 [1.000] -57.0538 [1.000] -24.0182 [1.000] -24.0106 [1.000] -23.7733 [1.000] -[kpt 8 0 1] -23.7618 [1.000] -23.6988 [1.000] -23.6937 [1.000] 15.9720 [1.000] 16.0269 [1.000] -[kpt 8 0 2] 23.5691 [1.000] 23.8364 [1.000] 24.5927 [1.000] 24.8502 [1.000] 25.9952 [0.001] -[kpt 8 0 3] 26.1389 [0.000] 27.5903 [0.000] 27.6087 [0.000] 28.0069 [0.000] 28.1044 [0.000] -[kpt 8 0 4] 60.0472 [0.000] 71.8584 [0.000] 81.1414 [0.000] 91.5521 [0.000] +[kpt 8 0 0] -59.4892 [1.000] -59.4891 [1.000] -26.2827 [1.000] -26.2827 [1.000] -26.0681 [1.000] +[kpt 8 0 1] -26.0681 [1.000] -26.0022 [1.000] -26.0022 [1.000] 15.3766 [1.000] 15.3766 [1.000] +[kpt 8 0 2] 20.6569 [1.000] 20.6570 [1.000] 22.3528 [1.000] 22.3528 [1.000] 23.3694 [0.004] +[kpt 8 0 3] 23.3696 [0.004] 25.3946 [0.000] 25.3947 [0.000] 26.0036 [0.000] 26.0037 [0.000] +[kpt 8 0 4] 35.9569 [0.000] 35.9694 [0.000] 38.9269 [0.000] 39.0661 [0.000] @@ -1329,19 +1289,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 9 0 0] -60.4892 [1.000] -60.3836 [1.000] -27.3380 [1.000] -27.1193 [1.000] -27.1180 [1.000] -[kpt 9 0 1] -27.0183 [1.000] -26.8849 [1.000] -26.7814 [1.000] 12.2787 [1.000] 18.5152 [1.000] -[kpt 9 0 2] 20.6516 [1.000] 21.4668 [1.000] 22.1151 [1.000] 22.8798 [1.000] 23.1434 [1.000] -[kpt 9 0 3] 24.2428 [1.000] 24.3048 [1.000] 24.7173 [1.000] 26.3812 [0.000] 30.7121 [0.000] -[kpt 9 0 4] 48.8258 [0.000] 58.1525 [0.000] 84.0002 [0.000] 95.2810 [0.000] +[kpt 9 0 0] -63.2097 [1.000] -63.1171 [1.000] -29.8584 [1.000] -29.6583 [1.000] -29.6561 [1.000] +[kpt 9 0 1] -29.5662 [1.000] -29.4517 [1.000] -29.3570 [1.000] 11.8241 [1.000] 16.5089 [1.000] +[kpt 9 0 2] 16.9066 [1.000] 19.3064 [1.000] 19.3093 [1.000] 20.3866 [1.000] 21.0794 [1.000] +[kpt 9 0 3] 21.9809 [1.000] 22.0377 [1.000] 22.5093 [1.000] 24.0696 [0.000] 25.5423 [0.000] +[kpt 9 0 4] 28.6618 [0.000] 33.0069 [0.000] 35.4783 [0.000] 36.7427 [0.000] ------------ SPIN DOWN -------------- -[kpt 9 0 0] -57.1150 [1.000] -56.9967 [1.000] -24.1479 [1.000] -23.9059 [1.000] -23.9022 [1.000] -[kpt 9 0 1] -23.7915 [1.000] -23.6392 [1.000] -23.5251 [1.000] 13.2480 [1.000] 20.2555 [1.000] -[kpt 9 0 2] 22.8726 [1.000] 23.7851 [1.000] 24.4888 [1.000] 25.2947 [1.000] 25.4461 [1.000] -[kpt 9 0 3] 26.9319 [0.000] 27.0012 [0.000] 27.5780 [0.000] 29.2423 [0.000] 32.9009 [0.000] -[kpt 9 0 4] 50.5827 [0.000] 59.9794 [0.000] 85.7524 [0.000] 97.0564 [0.000] +[kpt 9 0 0] -59.5422 [1.000] -59.4385 [1.000] -26.4148 [1.000] -26.1880 [1.000] -26.1852 [1.000] +[kpt 9 0 1] -26.0829 [1.000] -25.9526 [1.000] -25.8470 [1.000] 13.0630 [1.000] 18.3039 [1.000] +[kpt 9 0 2] 18.6090 [1.000] 21.5386 [1.000] 21.7330 [1.000] 22.8042 [1.000] 23.4412 [0.000] +[kpt 9 0 3] 24.7522 [0.000] 24.8108 [0.000] 25.3396 [0.000] 27.1714 [0.000] 27.7323 [0.000] +[kpt 9 0 4] 31.0660 [0.000] 34.7851 [0.000] 37.4898 [0.000] 38.7469 [0.000] @@ -1351,19 +1311,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 10 0 0] -60.4614 [1.000] -60.4042 [1.000] -27.3542 [1.000] -27.2382 [1.000] -27.0582 [1.000] -[kpt 10 0 1] -26.9329 [1.000] -26.9306 [1.000] -26.8005 [1.000] 13.7682 [1.000] 17.3516 [1.000] -[kpt 10 0 2] 21.3232 [1.000] 21.7052 [1.000] 22.0692 [1.000] 22.1368 [1.000] 23.5916 [1.000] -[kpt 10 0 3] 24.1822 [1.000] 24.9359 [1.000] 25.1057 [1.000] 26.2643 [0.000] 28.4197 [0.000] -[kpt 10 0 4] 64.1932 [0.000] 73.3696 [0.000] 80.3601 [0.000] 93.5535 [0.000] +[kpt 10 0 0] -63.1858 [1.000] -63.1356 [1.000] -29.8735 [1.000] -29.7648 [1.000] -29.6081 [1.000] +[kpt 10 0 1] -29.4962 [1.000] -29.4883 [1.000] -29.3747 [1.000] 13.1088 [1.000] 15.8259 [1.000] +[kpt 10 0 2] 17.5414 [1.000] 18.8040 [1.000] 19.0869 [1.000] 19.6209 [1.000] 21.2151 [1.000] +[kpt 10 0 3] 21.8647 [1.000] 22.7309 [1.000] 22.7902 [1.000] 23.9180 [0.000] 24.1658 [0.000] +[kpt 10 0 4] 29.6463 [0.000] 33.2126 [0.000] 34.9947 [0.000] 36.5372 [0.000] ------------ SPIN DOWN -------------- -[kpt 10 0 0] -57.0838 [1.000] -57.0197 [1.000] -24.1669 [1.000] -24.0406 [1.000] -23.8321 [1.000] -[kpt 10 0 1] -23.6936 [1.000] -23.6920 [1.000] -23.5465 [1.000] 14.7930 [1.000] 18.7772 [1.000] -[kpt 10 0 2] 23.6278 [1.000] 24.0604 [1.000] 24.4310 [1.000] 24.4835 [1.000] 26.1533 [0.000] -[kpt 10 0 3] 26.8851 [0.000] 27.8076 [0.000] 27.8196 [0.000] 29.1119 [0.000] 30.8125 [0.000] -[kpt 10 0 4] 66.0221 [0.000] 75.1407 [0.000] 81.8101 [0.000] 95.5057 [0.000] +[kpt 10 0 0] -59.5153 [1.000] -59.4592 [1.000] -26.4334 [1.000] -26.3116 [1.000] -26.1285 [1.000] +[kpt 10 0 1] -26.0025 [1.000] -25.9955 [1.000] -25.8672 [1.000] 14.3942 [1.000] 17.4033 [1.000] +[kpt 10 0 2] 19.2989 [1.000] 20.8430 [1.000] 21.4682 [1.000] 21.9938 [1.000] 23.6939 [0.000] +[kpt 10 0 3] 24.5781 [0.000] 25.5967 [0.000] 25.6808 [0.000] 26.6877 [0.000] 27.0181 [0.000] +[kpt 10 0 4] 32.0477 [0.000] 35.3776 [0.000] 36.7893 [0.000] 38.2840 [0.000] @@ -1373,19 +1333,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 11 0 0] -60.4321 [1.000] -60.4303 [1.000] -27.3314 [1.000] -27.3206 [1.000] -26.9962 [1.000] -[kpt 11 0 1] -26.9917 [1.000] -26.8547 [1.000] -26.8520 [1.000] 15.5302 [1.000] 15.6234 [1.000] -[kpt 11 0 2] 21.4341 [1.000] 21.5216 [1.000] 21.7754 [1.000] 22.1029 [1.000] 24.0627 [1.000] -[kpt 11 0 3] 24.2280 [1.000] 25.5617 [1.000] 25.6739 [0.989] 25.7943 [0.520] 25.7990 [0.478] -[kpt 11 0 4] 53.9449 [0.000] 63.2893 [0.000] 74.8066 [0.000] 80.7808 [0.000] +[kpt 11 0 0] -63.1596 [1.000] -63.1595 [1.000] -29.8423 [1.000] -29.8423 [1.000] -29.5510 [1.000] +[kpt 11 0 1] -29.5510 [1.000] -29.4215 [1.000] -29.4215 [1.000] 14.5589 [1.000] 14.5589 [1.000] +[kpt 11 0 2] 18.2300 [1.000] 18.2301 [1.000] 19.1799 [1.000] 19.1799 [1.000] 21.5954 [1.000] +[kpt 11 0 3] 21.5954 [1.000] 23.1844 [0.762] 23.1845 [0.761] 23.4157 [0.001] 23.4159 [0.001] +[kpt 11 0 4] 31.2574 [0.000] 31.2608 [0.000] 36.6895 [0.000] 37.4904 [0.000] ------------ SPIN DOWN -------------- -[kpt 11 0 0] -57.0511 [1.000] -57.0484 [1.000] -24.1472 [1.000] -24.1312 [1.000] -23.7635 [1.000] -[kpt 11 0 1] -23.7569 [1.000] -23.6082 [1.000] -23.6041 [1.000] 16.6762 [1.000] 16.7845 [1.000] -[kpt 11 0 2] 23.7257 [1.000] 23.8362 [1.000] 24.0321 [1.000] 24.4729 [1.000] 26.6889 [0.000] -[kpt 11 0 3] 26.9097 [0.000] 28.2494 [0.000] 28.3746 [0.000] 28.5849 [0.000] 28.5925 [0.000] -[kpt 11 0 4] 55.6806 [0.000] 64.9332 [0.000] 76.5356 [0.000] 82.6152 [0.000] +[kpt 11 0 0] -59.4859 [1.000] -59.4859 [1.000] -26.3991 [1.000] -26.3991 [1.000] -26.0641 [1.000] +[kpt 11 0 1] -26.0641 [1.000] -25.9201 [1.000] -25.9201 [1.000] 15.9474 [1.000] 15.9474 [1.000] +[kpt 11 0 2] 20.1004 [1.000] 20.1005 [1.000] 21.5416 [1.000] 21.5416 [1.000] 24.1999 [0.000] +[kpt 11 0 3] 24.1999 [0.000] 25.9963 [0.000] 25.9964 [0.000] 26.3848 [0.000] 26.3848 [0.000] +[kpt 11 0 4] 33.5525 [0.000] 33.5548 [0.000] 38.1764 [0.000] 38.6962 [0.000] @@ -1395,19 +1355,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 12 0 0] -60.4444 [1.000] -60.4113 [1.000] -27.4055 [1.000] -27.3439 [1.000] -27.0270 [1.000] -[kpt 12 0 1] -26.9569 [1.000] -26.8528 [1.000] -26.7813 [1.000] 14.9457 [1.000] 16.9375 [1.000] -[kpt 12 0 2] 20.9040 [1.000] 21.2032 [1.000] 23.2711 [1.000] 23.4607 [1.000] 23.8443 [1.000] -[kpt 12 0 3] 24.6444 [1.000] 24.8710 [1.000] 25.8832 [0.040] 26.5402 [0.000] 30.7171 [0.000] -[kpt 12 0 4] 56.3105 [0.000] 65.7291 [0.000] 79.3841 [0.000] 82.7570 [0.000] +[kpt 12 0 0] -63.1715 [1.000] -63.1443 [1.000] -29.9212 [1.000] -29.8628 [1.000] -29.5793 [1.000] +[kpt 12 0 1] -29.5187 [1.000] -29.4197 [1.000] -29.3579 [1.000] 14.0808 [1.000] 15.6672 [1.000] +[kpt 12 0 2] 17.8456 [1.000] 18.4964 [1.000] 18.7024 [1.000] 18.9689 [1.000] 21.6768 [1.000] +[kpt 12 0 3] 22.2926 [1.000] 22.7079 [1.000] 23.5097 [0.000] 23.7279 [0.000] 24.2357 [0.000] +[kpt 12 0 4] 28.9068 [0.000] 31.0412 [0.000] 36.0588 [0.000] 36.4237 [0.000] ------------ SPIN DOWN -------------- -[kpt 12 0 0] -57.0643 [1.000] -57.0266 [1.000] -24.2241 [1.000] -24.1579 [1.000] -23.7975 [1.000] -[kpt 12 0 1] -23.7183 [1.000] -23.6062 [1.000] -23.5250 [1.000] 16.0758 [1.000] 18.3957 [1.000] -[kpt 12 0 2] 23.1634 [1.000] 23.4640 [1.000] 25.5690 [1.000] 26.1034 [0.000] 26.4634 [0.000] -[kpt 12 0 3] 27.3578 [0.000] 27.7576 [0.000] 28.6844 [0.000] 29.4199 [0.000] 33.1091 [0.000] -[kpt 12 0 4] 57.8029 [0.000] 67.3221 [0.000] 81.1832 [0.000] 84.6814 [0.000] +[kpt 12 0 0] -59.4992 [1.000] -59.4688 [1.000] -26.4883 [1.000] -26.4230 [1.000] -26.0958 [1.000] +[kpt 12 0 1] -26.0276 [1.000] -25.9183 [1.000] -25.8484 [1.000] 15.4571 [1.000] 17.3526 [1.000] +[kpt 12 0 2] 19.3148 [1.000] 20.2653 [1.000] 21.0405 [1.000] 21.3021 [1.000] 24.2872 [0.000] +[kpt 12 0 3] 25.1063 [0.000] 25.5999 [0.000] 26.3935 [0.000] 26.4954 [0.000] 27.3721 [0.000] +[kpt 12 0 4] 31.4707 [0.000] 33.4021 [0.000] 37.5253 [0.000] 38.0686 [0.000] @@ -1417,19 +1377,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 13 0 0] -60.4272 [1.000] -60.4252 [1.000] -27.4162 [1.000] -27.4030 [1.000] -26.9911 [1.000] -[kpt 13 0 1] -26.9877 [1.000] -26.7998 [1.000] -26.7988 [1.000] 16.0974 [1.000] 16.1194 [1.000] -[kpt 13 0 2] 20.7692 [1.000] 20.8935 [1.000] 23.5085 [1.000] 23.9271 [1.000] 24.5067 [1.000] -[kpt 13 0 3] 24.6225 [1.000] 26.2952 [0.000] 26.3939 [0.000] 26.4126 [0.000] 27.5619 [0.000] -[kpt 13 0 4] 38.6200 [0.000] 63.7432 [0.000] 77.9848 [0.000] 90.9975 [0.000] +[kpt 13 0 0] -63.1568 [1.000] -63.1567 [1.000] -29.9189 [1.000] -29.9189 [1.000] -29.5477 [1.000] +[kpt 13 0 1] -29.5477 [1.000] -29.3743 [1.000] -29.3743 [1.000] 15.0093 [1.000] 15.0094 [1.000] +[kpt 13 0 2] 18.2655 [1.000] 18.2655 [1.000] 18.6532 [1.000] 18.6532 [1.000] 22.1512 [1.000] +[kpt 13 0 3] 22.1513 [1.000] 22.9981 [1.000] 22.9982 [1.000] 24.0512 [0.000] 24.0513 [0.000] +[kpt 13 0 4] 29.5595 [0.000] 29.5630 [0.000] 35.9436 [0.000] 38.2647 [0.000] ------------ SPIN DOWN -------------- -[kpt 13 0 0] -57.0448 [1.000] -57.0420 [1.000] -24.2423 [1.000] -24.2223 [1.000] -23.7571 [1.000] -[kpt 13 0 1] -23.7521 [1.000] -23.5461 [1.000] -23.5445 [1.000] 17.4138 [1.000] 17.4431 [1.000] -[kpt 13 0 2] 22.9792 [1.000] 23.1494 [1.000] 25.7969 [0.497] 26.5521 [0.000] 27.2433 [0.000] -[kpt 13 0 3] 27.4283 [0.000] 28.7570 [0.000] 29.2548 [0.000] 29.2639 [0.000] 29.9560 [0.000] -[kpt 13 0 4] 40.4311 [0.000] 65.3601 [0.000] 79.8651 [0.000] 92.8737 [0.000] +[kpt 13 0 0] -59.4827 [1.000] -59.4826 [1.000] -26.4864 [1.000] -26.4864 [1.000] -26.0602 [1.000] +[kpt 13 0 1] -26.0602 [1.000] -25.8671 [1.000] -25.8670 [1.000] 16.5545 [1.000] 16.5545 [1.000] +[kpt 13 0 2] 19.7709 [1.000] 19.7710 [1.000] 20.9743 [1.000] 20.9744 [1.000] 24.8987 [0.000] +[kpt 13 0 3] 24.8987 [0.000] 25.8655 [0.000] 25.8656 [0.000] 27.1380 [0.000] 27.1380 [0.000] +[kpt 13 0 4] 32.0757 [0.000] 32.0803 [0.000] 37.1674 [0.000] 39.7929 [0.000] @@ -1439,19 +1399,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 14 0 0] -60.4232 [1.000] -60.4221 [1.000] -27.4567 [1.000] -27.4303 [1.000] -26.9865 [1.000] -[kpt 14 0 1] -26.9855 [1.000] -26.7802 [1.000] -26.7794 [1.000] 16.2501 [1.000] 16.2819 [1.000] -[kpt 14 0 2] 20.6371 [1.000] 20.6706 [1.000] 23.3503 [1.000] 24.4610 [1.000] 24.4947 [1.000] -[kpt 14 0 3] 24.9421 [1.000] 24.9637 [1.000] 26.6096 [0.000] 26.6099 [0.000] 30.8113 [0.000] -[kpt 14 0 4] 30.8142 [0.000] 65.3861 [0.000] 71.5516 [0.000] 86.6288 [0.000] +[kpt 14 0 0] -63.1556 [1.000] -63.1556 [1.000] -29.9471 [1.000] -29.9471 [1.000] -29.5463 [1.000] +[kpt 14 0 1] -29.5463 [1.000] -29.3582 [1.000] -29.3582 [1.000] 15.1592 [1.000] 15.1593 [1.000] +[kpt 14 0 2] 18.4253 [1.000] 18.4253 [1.000] 18.4679 [1.000] 18.4679 [1.000] 22.3549 [1.000] +[kpt 14 0 3] 22.3549 [1.000] 22.8213 [1.000] 22.8213 [1.000] 24.3017 [0.000] 24.3023 [0.000] +[kpt 14 0 4] 29.0006 [0.000] 29.0028 [0.000] 35.6035 [0.000] 38.7312 [0.000] ------------ SPIN DOWN -------------- -[kpt 14 0 0] -57.0394 [1.000] -57.0378 [1.000] -24.2919 [1.000] -24.2511 [1.000] -23.7508 [1.000] -[kpt 14 0 1] -23.7495 [1.000] -23.5234 [1.000] -23.5226 [1.000] 17.6489 [1.000] 17.6894 [1.000] -[kpt 14 0 2] 22.8470 [1.000] 22.9040 [1.000] 24.3654 [1.000] 27.2086 [0.000] 27.2574 [0.000] -[kpt 14 0 3] 27.8411 [0.000] 27.8602 [0.000] 29.4982 [0.000] 29.4987 [0.000] 33.2526 [0.000] -[kpt 14 0 4] 33.2531 [0.000] 66.8238 [0.000] 73.2637 [0.000] 88.3420 [0.000] +[kpt 14 0 0] -59.4813 [1.000] -59.4813 [1.000] -26.5186 [1.000] -26.5186 [1.000] -26.0585 [1.000] +[kpt 14 0 1] -26.0585 [1.000] -25.8490 [1.000] -25.8489 [1.000] 16.8102 [1.000] 16.8102 [1.000] +[kpt 14 0 2] 19.6960 [1.000] 19.6960 [1.000] 20.7748 [1.000] 20.7748 [1.000] 25.1672 [0.000] +[kpt 14 0 3] 25.1673 [0.000] 25.7567 [0.000] 25.7569 [0.000] 27.4469 [0.000] 27.4506 [0.000] +[kpt 14 0 4] 31.6093 [0.000] 31.6113 [0.000] 36.6955 [0.000] 40.1173 [0.000] @@ -1461,19 +1421,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 15 0 0] -60.5247 [1.000] -60.3615 [1.000] -27.2469 [1.000] -27.2458 [1.000] -27.1232 [1.000] -[kpt 15 0 1] -26.9374 [1.000] -26.7983 [1.000] -26.7982 [1.000] 10.6718 [1.000] 19.1088 [1.000] -[kpt 15 0 2] 19.2399 [1.000] 22.0589 [1.000] 22.0634 [1.000] 23.2683 [1.000] 23.6112 [1.000] -[kpt 15 0 3] 24.4422 [1.000] 24.4558 [1.000] 25.8711 [0.061] 25.8805 [0.044] 32.2789 [0.000] -[kpt 15 0 4] 58.8113 [0.000] 68.4891 [0.000] 81.4085 [0.000] 92.5193 [0.000] +[kpt 15 0 0] -63.2407 [1.000] -63.0946 [1.000] -29.7774 [1.000] -29.7774 [1.000] -29.6592 [1.000] +[kpt 15 0 1] -29.4944 [1.000] -29.3719 [1.000] -29.3719 [1.000] 10.3361 [1.000] 16.4131 [1.000] +[kpt 15 0 2] 16.4131 [1.000] 19.8516 [1.000] 19.8516 [1.000] 21.0709 [1.000] 21.3101 [1.000] +[kpt 15 0 3] 22.2419 [1.000] 22.2419 [1.000] 23.2584 [0.174] 23.2586 [0.173] 28.2324 [0.000] +[kpt 15 0 4] 28.2405 [0.000] 29.0442 [0.000] 38.2082 [0.000] 38.2307 [0.000] ------------ SPIN DOWN -------------- -[kpt 15 0 0] -57.1549 [1.000] -56.9734 [1.000] -24.0438 [1.000] -24.0421 [1.000] -23.9083 [1.000] -[kpt 15 0 1] -23.7018 [1.000] -23.5438 [1.000] -23.5436 [1.000] 11.6062 [1.000] 21.1956 [1.000] -[kpt 15 0 2] 21.3682 [1.000] 24.4501 [1.000] 24.4561 [1.000] 25.7286 [0.924] 25.9100 [0.015] -[kpt 15 0 3] 27.2533 [0.000] 27.2727 [0.000] 28.6669 [0.000] 28.6795 [0.000] 33.9459 [0.000] -[kpt 15 0 4] 60.4287 [0.000] 70.4869 [0.000] 83.2735 [0.000] 94.3360 [0.000] +[kpt 15 0 0] -59.5770 [1.000] -59.4136 [1.000] -26.3208 [1.000] -26.3208 [1.000] -26.1865 [1.000] +[kpt 15 0 1] -26.0033 [1.000] -25.8634 [1.000] -25.8634 [1.000] 11.5438 [1.000] 18.2544 [1.000] +[kpt 15 0 2] 18.2544 [1.000] 22.3448 [1.000] 22.3448 [1.000] 23.6577 [0.000] 23.7378 [0.000] +[kpt 15 0 3] 25.0227 [0.000] 25.0227 [0.000] 26.0198 [0.000] 26.0198 [0.000] 30.2064 [0.000] +[kpt 15 0 4] 30.2108 [0.000] 30.9823 [0.000] 40.3987 [0.000] 40.4197 [0.000] @@ -1483,19 +1443,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 16 0 0] -60.5019 [1.000] -60.3755 [1.000] -27.2839 [1.000] -27.1976 [1.000] -27.0474 [1.000] -[kpt 16 0 1] -27.0439 [1.000] -26.8475 [1.000] -26.8037 [1.000] 11.6598 [1.000] 19.3599 [1.000] -[kpt 16 0 2] 19.5514 [1.000] 21.8038 [1.000] 21.9286 [1.000] 22.5682 [1.000] 23.9759 [1.000] -[kpt 16 0 3] 24.0761 [1.000] 24.7499 [1.000] 24.9229 [1.000] 25.7869 [0.588] 29.9384 [0.000] -[kpt 16 0 4] 54.5307 [0.000] 63.7195 [0.000] 69.9872 [0.000] 92.1224 [0.000] +[kpt 16 0 0] -63.2209 [1.000] -63.1091 [1.000] -29.8101 [1.000] -29.7275 [1.000] -29.5923 [1.000] +[kpt 16 0 1] -29.5894 [1.000] -29.4170 [1.000] -29.3771 [1.000] 11.2595 [1.000] 16.4252 [1.000] +[kpt 16 0 2] 16.8807 [1.000] 19.5217 [1.000] 19.5535 [1.000] 20.3091 [1.000] 21.6483 [1.000] +[kpt 16 0 3] 21.8235 [1.000] 22.2276 [1.000] 22.5766 [1.000] 23.3548 [0.006] 26.1349 [0.000] +[kpt 16 0 4] 30.1161 [0.000] 30.1938 [0.000] 37.6651 [0.000] 38.5538 [0.000] ------------ SPIN DOWN -------------- -[kpt 16 0 0] -57.1293 [1.000] -56.9881 [1.000] -24.0866 [1.000] -23.9911 [1.000] -23.8236 [1.000] -[kpt 16 0 1] -23.8220 [1.000] -23.5984 [1.000] -23.5499 [1.000] 12.6137 [1.000] 21.2566 [1.000] -[kpt 16 0 2] 21.6670 [1.000] 24.1574 [1.000] 24.3010 [1.000] 24.8070 [1.000] 26.5600 [0.000] -[kpt 16 0 3] 26.8266 [0.000] 27.5720 [0.000] 27.6151 [0.000] 28.5143 [0.000] 31.9738 [0.000] -[kpt 16 0 4] 56.3086 [0.000] 65.6594 [0.000] 71.8784 [0.000] 93.9450 [0.000] +[kpt 16 0 0] -59.5548 [1.000] -59.4296 [1.000] -26.3594 [1.000] -26.2644 [1.000] -26.1118 [1.000] +[kpt 16 0 1] -26.1113 [1.000] -25.9142 [1.000] -25.8694 [1.000] 12.4839 [1.000] 18.1360 [1.000] +[kpt 16 0 2] 18.7628 [1.000] 21.8927 [1.000] 21.9861 [1.000] 22.5782 [1.000] 24.3656 [0.000] +[kpt 16 0 3] 24.5318 [0.000] 24.8239 [0.000] 25.4319 [0.000] 26.1265 [0.000] 28.5006 [0.000] +[kpt 16 0 4] 32.1439 [0.000] 32.2967 [0.000] 39.6400 [0.000] 40.2020 [0.000] @@ -1505,19 +1465,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 17 0 0] -60.4693 [1.000] -60.4014 [1.000] -27.2929 [1.000] -27.1570 [1.000] -27.1128 [1.000] -[kpt 17 0 1] -26.9695 [1.000] -26.9219 [1.000] -26.8385 [1.000] 13.2258 [1.000] 17.5538 [1.000] -[kpt 17 0 2] 20.3093 [1.000] 21.7711 [1.000] 21.8751 [1.000] 22.5444 [1.000] 23.6757 [1.000] -[kpt 17 0 3] 24.0601 [1.000] 24.7204 [1.000] 25.0557 [1.000] 25.1939 [1.000] 27.1858 [0.000] -[kpt 17 0 4] 57.8732 [0.000] 64.6496 [0.000] 77.9192 [0.000] 90.6954 [0.000] +[kpt 17 0 0] -63.1926 [1.000] -63.1320 [1.000] -29.8110 [1.000] -29.6907 [1.000] -29.6539 [1.000] +[kpt 17 0 1] -29.5240 [1.000] -29.4858 [1.000] -29.4088 [1.000] 12.6543 [1.000] 15.7149 [1.000] +[kpt 17 0 2] 17.5770 [1.000] 19.0307 [1.000] 19.4630 [1.000] 19.8361 [1.000] 21.3561 [1.000] +[kpt 17 0 3] 21.4773 [1.000] 22.3082 [1.000] 22.9130 [1.000] 23.0298 [0.999] 24.4608 [0.000] +[kpt 17 0 4] 31.9074 [0.000] 32.1582 [0.000] 35.8171 [0.000] 36.1428 [0.000] ------------ SPIN DOWN -------------- -[kpt 17 0 0] -57.0926 [1.000] -57.0170 [1.000] -24.1013 [1.000] -23.9498 [1.000] -23.8954 [1.000] -[kpt 17 0 1] -23.7358 [1.000] -23.6806 [1.000] -23.5886 [1.000] 14.2198 [1.000] 18.8844 [1.000] -[kpt 17 0 2] 22.5203 [1.000] 24.1496 [1.000] 24.2228 [1.000] 24.9575 [1.000] 26.3372 [0.000] -[kpt 17 0 3] 26.6338 [0.000] 27.3904 [0.000] 27.8109 [0.000] 27.9205 [0.000] 29.7417 [0.000] -[kpt 17 0 4] 59.5937 [0.000] 66.5464 [0.000] 79.6485 [0.000] 92.3696 [0.000] +[kpt 17 0 0] -59.5230 [1.000] -59.4552 [1.000] -26.3622 [1.000] -26.2273 [1.000] -26.1813 [1.000] +[kpt 17 0 1] -26.0347 [1.000] -25.9917 [1.000] -25.9052 [1.000] 13.9128 [1.000] 17.2037 [1.000] +[kpt 17 0 2] 19.5312 [1.000] 21.2435 [1.000] 21.8367 [1.000] 22.1321 [1.000] 23.9865 [0.000] +[kpt 17 0 3] 24.0330 [0.000] 25.0944 [0.000] 25.7870 [0.000] 25.8130 [0.000] 27.1663 [0.000] +[kpt 17 0 4] 33.8451 [0.000] 34.4332 [0.000] 37.8353 [0.000] 37.8922 [0.000] @@ -1527,19 +1487,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 18 0 0] -60.4345 [1.000] -60.4333 [1.000] -27.2512 [1.000] -27.2433 [1.000] -27.0192 [1.000] -[kpt 18 0 1] -27.0116 [1.000] -26.8971 [1.000] -26.8949 [1.000] 15.2094 [1.000] 15.2731 [1.000] -[kpt 18 0 2] 21.0645 [1.000] 21.3063 [1.000] 22.1848 [1.000] 22.2967 [1.000] 23.4767 [1.000] -[kpt 18 0 3] 23.6519 [1.000] 24.9600 [1.000] 24.9908 [1.000] 25.7756 [0.683] 25.8268 [0.247] -[kpt 18 0 4] 56.4552 [0.000] 70.2702 [0.000] 78.6885 [0.000] 86.5536 [0.000] +[kpt 18 0 0] -63.1612 [1.000] -63.1612 [1.000] -29.7704 [1.000] -29.7704 [1.000] -29.5689 [1.000] +[kpt 18 0 1] -29.5689 [1.000] -29.4604 [1.000] -29.4604 [1.000] 14.2770 [1.000] 14.2771 [1.000] +[kpt 18 0 2] 18.3565 [1.000] 18.3566 [1.000] 19.6005 [1.000] 19.6006 [1.000] 21.1766 [1.000] +[kpt 18 0 3] 21.1767 [1.000] 22.7795 [1.000] 22.7795 [1.000] 23.4130 [0.001] 23.4131 [0.001] +[kpt 18 0 4] 33.8446 [0.000] 33.8466 [0.000] 34.0731 [0.000] 34.0821 [0.000] ------------ SPIN DOWN -------------- -[kpt 18 0 0] -57.0540 [1.000] -57.0522 [1.000] -24.0572 [1.000] -24.0455 [1.000] -23.7912 [1.000] -[kpt 18 0 1] -23.7798 [1.000] -23.6546 [1.000] -23.6511 [1.000] 16.2893 [1.000] 16.3598 [1.000] -[kpt 18 0 2] 23.3436 [1.000] 23.6680 [1.000] 24.5335 [1.000] 24.6768 [1.000] 26.0154 [0.000] -[kpt 18 0 3] 26.2452 [0.000] 27.7330 [0.000] 27.7758 [0.000] 28.4936 [0.000] 28.5528 [0.000] -[kpt 18 0 4] 58.1633 [0.000] 71.8353 [0.000] 80.6327 [0.000] 88.3862 [0.000] +[kpt 18 0 0] -59.4878 [1.000] -59.4878 [1.000] -26.3174 [1.000] -26.3174 [1.000] -26.0853 [1.000] +[kpt 18 0 1] -26.0853 [1.000] -25.9632 [1.000] -25.9632 [1.000] 15.6099 [1.000] 15.6099 [1.000] +[kpt 18 0 2] 20.4204 [1.000] 20.4206 [1.000] 21.9263 [1.000] 21.9263 [1.000] 23.7524 [0.000] +[kpt 18 0 3] 23.7526 [0.000] 25.6399 [0.000] 25.6400 [0.000] 26.2246 [0.000] 26.2247 [0.000] +[kpt 18 0 4] 35.6610 [0.000] 35.6617 [0.000] 36.3291 [0.000] 36.3388 [0.000] @@ -1549,19 +1509,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 19 0 0] -60.4837 [1.000] -60.3866 [1.000] -27.3123 [1.000] -27.1743 [1.000] -27.1472 [1.000] -[kpt 19 0 1] -26.9686 [1.000] -26.8753 [1.000] -26.8013 [1.000] 12.6135 [1.000] 19.1762 [1.000] -[kpt 19 0 2] 20.9981 [1.000] 21.4175 [1.000] 21.6575 [1.000] 21.7714 [1.000] 24.3222 [1.000] -[kpt 19 0 3] 24.3907 [1.000] 24.6897 [1.000] 24.8084 [1.000] 26.0330 [0.000] 30.8349 [0.000] -[kpt 19 0 4] 66.1493 [0.000] 77.1967 [0.000] 90.8517 [0.000] 112.9368 [0.000] +[kpt 19 0 0] -63.2051 [1.000] -63.1195 [1.000] -29.8383 [1.000] -29.7096 [1.000] -29.6823 [1.000] +[kpt 19 0 1] -29.5233 [1.000] -29.4430 [1.000] -29.3751 [1.000] 12.1187 [1.000] 16.7379 [1.000] +[kpt 19 0 2] 16.9769 [1.000] 19.0803 [1.000] 19.1339 [1.000] 19.4216 [1.000] 21.9190 [1.000] +[kpt 19 0 3] 22.1269 [1.000] 22.3837 [1.000] 22.4966 [1.000] 23.3961 [0.001] 26.5008 [0.000] +[kpt 19 0 4] 28.6887 [0.000] 31.0660 [0.000] 35.5512 [0.000] 38.2043 [0.000] ------------ SPIN DOWN -------------- -[kpt 19 0 0] -57.1089 [1.000] -57.0003 [1.000] -24.1176 [1.000] -23.9641 [1.000] -23.9383 [1.000] -[kpt 19 0 1] -23.7347 [1.000] -23.6290 [1.000] -23.5473 [1.000] 13.5889 [1.000] 21.0031 [1.000] -[kpt 19 0 2] 23.3221 [1.000] 23.7323 [1.000] 23.8756 [1.000] 24.1191 [1.000] 26.9636 [0.000] -[kpt 19 0 3] 27.1007 [0.000] 27.4698 [0.000] 27.5439 [0.000] 28.8533 [0.000] 32.9093 [0.000] -[kpt 19 0 4] 68.0262 [0.000] 79.0899 [0.000] 92.6885 [0.000] 114.5090 [0.000] +[kpt 19 0 0] -59.5369 [1.000] -59.4411 [1.000] -26.3921 [1.000] -26.2447 [1.000] -26.2175 [1.000] +[kpt 19 0 1] -26.0337 [1.000] -25.9434 [1.000] -25.8674 [1.000] 13.3626 [1.000] 18.5365 [1.000] +[kpt 19 0 2] 18.6924 [1.000] 21.3204 [1.000] 21.5025 [1.000] 21.6235 [1.000] 24.5066 [0.000] +[kpt 19 0 3] 24.9128 [0.000] 25.1716 [0.000] 25.3364 [0.000] 26.2056 [0.000] 28.9789 [0.000] +[kpt 19 0 4] 31.0468 [0.000] 33.0713 [0.000] 37.5356 [0.000] 39.7108 [0.000] @@ -1571,19 +1531,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 20 0 0] -60.4580 [1.000] -60.4047 [1.000] -27.3411 [1.000] -27.2490 [1.000] -27.1046 [1.000] -[kpt 20 0 1] -26.9362 [1.000] -26.9009 [1.000] -26.8128 [1.000] 14.1071 [1.000] 17.8622 [1.000] -[kpt 20 0 2] 21.0482 [1.000] 21.2462 [1.000] 21.8322 [1.000] 22.0448 [1.000] 24.0286 [1.000] -[kpt 20 0 3] 24.2007 [1.000] 24.9066 [1.000] 25.6926 [0.979] 25.7402 [0.888] 28.8520 [0.000] -[kpt 20 0 4] 54.4181 [0.000] 62.5631 [0.000] 85.7215 [0.000] 91.5770 [0.000] +[kpt 20 0 0] -63.1827 [1.000] -63.1364 [1.000] -29.8588 [1.000] -29.7750 [1.000] -29.6473 [1.000] +[kpt 20 0 1] -29.4993 [1.000] -29.4630 [1.000] -29.3861 [1.000] 13.3858 [1.000] 16.0697 [1.000] +[kpt 20 0 2] 17.5114 [1.000] 18.5856 [1.000] 18.9349 [1.000] 19.1092 [1.000] 21.6724 [1.000] +[kpt 20 0 3] 21.9683 [1.000] 22.7647 [1.000] 23.1602 [0.886] 23.2193 [0.470] 25.1452 [0.000] +[kpt 20 0 4] 29.6799 [0.000] 32.4838 [0.000] 33.2860 [0.000] 36.0307 [0.000] ------------ SPIN DOWN -------------- -[kpt 20 0 0] -57.0799 [1.000] -57.0201 [1.000] -24.1534 [1.000] -24.0522 [1.000] -23.8861 [1.000] -[kpt 20 0 1] -23.6962 [1.000] -23.6592 [1.000] -23.5600 [1.000] 15.1366 [1.000] 19.3311 [1.000] -[kpt 20 0 2] 23.2850 [1.000] 23.5409 [1.000] 24.1580 [1.000] 24.3983 [1.000] 26.6481 [0.000] -[kpt 20 0 3] 26.9352 [0.000] 27.7800 [0.000] 28.4242 [0.000] 28.4888 [0.000] 31.2813 [0.000] -[kpt 20 0 4] 56.2329 [0.000] 64.3409 [0.000] 87.4021 [0.000] 93.2044 [0.000] +[kpt 20 0 0] -59.5118 [1.000] -59.4600 [1.000] -26.4167 [1.000] -26.3229 [1.000] -26.1742 [1.000] +[kpt 20 0 1] -26.0068 [1.000] -25.9661 [1.000] -25.8800 [1.000] 14.6763 [1.000] 17.6493 [1.000] +[kpt 20 0 2] 19.3024 [1.000] 20.6638 [1.000] 21.2424 [1.000] 21.3388 [1.000] 24.2843 [0.000] +[kpt 20 0 3] 24.7186 [0.000] 25.6655 [0.000] 26.0174 [0.000] 26.0182 [0.000] 27.9397 [0.000] +[kpt 20 0 4] 32.0083 [0.000] 34.5076 [0.000] 35.4019 [0.000] 37.7340 [0.000] @@ -1593,19 +1553,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 21 0 0] -60.4303 [1.000] -60.4291 [1.000] -27.3292 [1.000] -27.3160 [1.000] -27.0184 [1.000] -[kpt 21 0 1] -27.0146 [1.000] -26.8469 [1.000] -26.8456 [1.000] 15.9146 [1.000] 16.0178 [1.000] -[kpt 21 0 2] 21.0963 [1.000] 21.2892 [1.000] 21.7133 [1.000] 22.0959 [1.000] 24.0947 [1.000] -[kpt 21 0 3] 24.1999 [1.000] 25.0784 [1.000] 25.1213 [1.000] 26.6908 [0.000] 26.7923 [0.000] -[kpt 21 0 4] 50.6333 [0.000] 67.6353 [0.000] 69.0515 [0.000] 80.6595 [0.000] +[kpt 21 0 0] -63.1584 [1.000] -63.1584 [1.000] -29.8388 [1.000] -29.8388 [1.000] -29.5717 [1.000] +[kpt 21 0 1] -29.5717 [1.000] -29.4161 [1.000] -29.4161 [1.000] 14.8108 [1.000] 14.8108 [1.000] +[kpt 21 0 2] 18.0694 [1.000] 18.0695 [1.000] 18.9799 [1.000] 18.9799 [1.000] 21.7671 [1.000] +[kpt 21 0 3] 21.7672 [1.000] 22.9448 [1.000] 22.9449 [1.000] 24.0342 [0.000] 24.0380 [0.000] +[kpt 21 0 4] 31.2960 [0.000] 31.2982 [0.000] 34.1538 [0.000] 34.1768 [0.000] ------------ SPIN DOWN -------------- -[kpt 21 0 0] -57.0489 [1.000] -57.0470 [1.000] -24.1451 [1.000] -24.1257 [1.000] -23.7890 [1.000] -[kpt 21 0 1] -23.7832 [1.000] -23.5984 [1.000] -23.5964 [1.000] 17.0778 [1.000] 17.1961 [1.000] -[kpt 21 0 2] 23.3401 [1.000] 23.5945 [1.000] 23.9431 [1.000] 24.4286 [1.000] 26.7514 [0.000] -[kpt 21 0 3] 26.8888 [0.000] 27.8658 [0.000] 27.9251 [0.000] 29.4299 [0.000] 29.5257 [0.000] -[kpt 21 0 4] 52.3888 [0.000] 69.0711 [0.000] 70.7904 [0.000] 82.4319 [0.000] +[kpt 21 0 0] -59.4846 [1.000] -59.4846 [1.000] -26.3951 [1.000] -26.3950 [1.000] -26.0886 [1.000] +[kpt 21 0 1] -26.0886 [1.000] -25.9136 [1.000] -25.9136 [1.000] 16.2054 [1.000] 16.2055 [1.000] +[kpt 21 0 2] 19.9873 [1.000] 19.9874 [1.000] 21.2391 [1.000] 21.2391 [1.000] 24.4458 [0.000] +[kpt 21 0 3] 24.4459 [0.000] 25.8179 [0.000] 25.8180 [0.000] 26.9406 [0.000] 26.9441 [0.000] +[kpt 21 0 4] 33.5140 [0.000] 33.5179 [0.000] 36.0543 [0.000] 36.0897 [0.000] @@ -1615,19 +1575,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 22 0 0] -60.4419 [1.000] -60.4102 [1.000] -27.3789 [1.000] -27.3356 [1.000] -27.0623 [1.000] -[kpt 22 0 1] -26.9645 [1.000] -26.8472 [1.000] -26.8037 [1.000] 15.3522 [1.000] 17.4270 [1.000] -[kpt 22 0 2] 20.8693 [1.000] 21.0427 [1.000] 22.6204 [1.000] 23.3724 [1.000] 24.0627 [1.000] -[kpt 22 0 3] 24.5349 [1.000] 24.8732 [1.000] 26.0934 [0.000] 26.6210 [0.000] 30.6514 [0.000] -[kpt 22 0 4] 52.0383 [0.000] 68.8651 [0.000] 77.5019 [0.000] 89.5763 [0.000] +[kpt 22 0 0] -63.1693 [1.000] -63.1442 [1.000] -29.8988 [1.000] -29.8546 [1.000] -29.6100 [1.000] +[kpt 22 0 1] -29.5257 [1.000] -29.4168 [1.000] -29.3783 [1.000] 14.3656 [1.000] 15.9411 [1.000] +[kpt 22 0 2] 17.7767 [1.000] 18.3233 [1.000] 18.5526 [1.000] 18.6632 [1.000] 21.9337 [1.000] +[kpt 22 0 3] 22.3476 [1.000] 22.7252 [1.000] 23.2217 [0.448] 23.9227 [0.000] 25.1057 [0.000] +[kpt 22 0 4] 28.8499 [0.000] 31.0695 [0.000] 33.3362 [0.000] 35.9952 [0.000] ------------ SPIN DOWN -------------- -[kpt 22 0 0] -57.0615 [1.000] -57.0250 [1.000] -24.1938 [1.000] -24.1485 [1.000] -23.8384 [1.000] -[kpt 22 0 1] -23.7274 [1.000] -23.5987 [1.000] -23.5500 [1.000] 16.4926 [1.000] 18.9351 [1.000] -[kpt 22 0 2] 23.1201 [1.000] 23.2794 [1.000] 24.8833 [1.000] 25.9889 [0.001] 26.7098 [0.000] -[kpt 22 0 3] 27.3066 [0.000] 27.7587 [0.000] 28.9274 [0.000] 29.3921 [0.000] 32.9685 [0.000] -[kpt 22 0 4] 53.6851 [0.000] 70.6380 [0.000] 79.2656 [0.000] 91.3367 [0.000] +[kpt 22 0 0] -59.4967 [1.000] -59.4686 [1.000] -26.4629 [1.000] -26.4135 [1.000] -26.1318 [1.000] +[kpt 22 0 1] -26.0362 [1.000] -25.9145 [1.000] -25.8716 [1.000] 15.7450 [1.000] 17.6440 [1.000] +[kpt 22 0 2] 19.2838 [1.000] 20.1512 [1.000] 20.8377 [1.000] 20.9072 [1.000] 24.6189 [0.000] +[kpt 22 0 3] 25.1794 [0.000] 25.6270 [0.000] 26.0592 [0.000] 26.8772 [0.000] 28.0278 [0.000] +[kpt 22 0 4] 31.3613 [0.000] 33.3725 [0.000] 35.1506 [0.000] 39.6665 [0.000] @@ -1637,19 +1597,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 23 0 0] -60.4250 [1.000] -60.4241 [1.000] -27.3961 [1.000] -27.3809 [1.000] -27.0108 [1.000] -[kpt 23 0 1] -27.0067 [1.000] -26.8147 [1.000] -26.8141 [1.000] 16.5226 [1.000] 16.5786 [1.000] -[kpt 23 0 2] 20.7181 [1.000] 20.8624 [1.000] 23.0841 [1.000] 23.8678 [1.000] 24.4846 [1.000] -[kpt 23 0 3] 24.5970 [1.000] 25.2454 [1.000] 25.5007 [1.000] 27.8006 [0.000] 28.4139 [0.000] -[kpt 23 0 4] 38.2199 [0.000] 73.2252 [0.000] 76.5029 [0.000] 87.1682 [0.000] +[kpt 23 0 0] -63.1556 [1.000] -63.1556 [1.000] -29.9000 [1.000] -29.9000 [1.000] -29.5648 [1.000] +[kpt 23 0 1] -29.5648 [1.000] -29.3885 [1.000] -29.3885 [1.000] 15.2911 [1.000] 15.2911 [1.000] +[kpt 23 0 2] 18.1022 [1.000] 18.1023 [1.000] 18.5035 [1.000] 18.5035 [1.000] 22.2532 [1.000] +[kpt 23 0 3] 22.2532 [1.000] 22.9131 [1.000] 22.9131 [1.000] 24.5673 [0.000] 24.5707 [0.000] +[kpt 23 0 4] 29.5327 [0.000] 29.5342 [0.000] 34.5650 [0.000] 34.7428 [0.000] ------------ SPIN DOWN -------------- -[kpt 23 0 0] -57.0421 [1.000] -57.0408 [1.000] -24.2203 [1.000] -24.1970 [1.000] -23.7801 [1.000] -[kpt 23 0 1] -23.7740 [1.000] -23.5622 [1.000] -23.5613 [1.000] 17.8583 [1.000] 17.9338 [1.000] -[kpt 23 0 2] 22.9104 [1.000] 23.1119 [1.000] 25.2277 [1.000] 26.4368 [0.000] 27.2269 [0.000] -[kpt 23 0 3] 27.3783 [0.000] 28.0490 [0.000] 28.2586 [0.000] 30.4445 [0.000] 30.9673 [0.000] -[kpt 23 0 4] 39.9176 [0.000] 75.0143 [0.000] 78.1663 [0.000] 89.0282 [0.000] +[kpt 23 0 0] -59.4814 [1.000] -59.4813 [1.000] -26.4649 [1.000] -26.4648 [1.000] -26.0804 [1.000] +[kpt 23 0 1] -26.0804 [1.000] -25.8831 [1.000] -25.8831 [1.000] 16.8445 [1.000] 16.8446 [1.000] +[kpt 23 0 2] 19.6868 [1.000] 19.6868 [1.000] 20.7512 [1.000] 20.7512 [1.000] 25.0368 [0.000] +[kpt 23 0 3] 25.0368 [0.000] 25.8146 [0.000] 25.8146 [0.000] 27.5746 [0.000] 27.5822 [0.000] +[kpt 23 0 4] 31.9895 [0.000] 31.9908 [0.000] 36.1745 [0.000] 36.4566 [0.000] @@ -1659,19 +1619,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.125000 0.500000 0 ------------- SPIN UP --------------- -[kpt 24 0 0] -60.4237 [1.000] -60.4209 [1.000] -27.4302 [1.000] -27.4055 [1.000] -27.0032 [1.000] -[kpt 24 0 1] -27.0023 [1.000] -26.8038 [1.000] -26.8031 [1.000] 16.7231 [1.000] 16.7451 [1.000] -[kpt 24 0 2] 20.5962 [1.000] 20.6689 [1.000] 22.6638 [1.000] 24.5524 [1.000] 24.5727 [1.000] -[kpt 24 0 3] 24.9558 [1.000] 24.9586 [1.000] 25.8750 [0.053] 28.0604 [0.000] 30.7108 [0.000] -[kpt 24 0 4] 30.7140 [0.000] 55.2925 [0.000] 79.0746 [0.000] 98.0596 [0.000] +[kpt 24 0 0] -63.1545 [1.000] -63.1544 [1.000] -29.9237 [1.000] -29.9237 [1.000] -29.5610 [1.000] +[kpt 24 0 1] -29.5610 [1.000] -29.3796 [1.000] -29.3796 [1.000] 15.4475 [1.000] 15.4476 [1.000] +[kpt 24 0 2] 18.2483 [1.000] 18.2483 [1.000] 18.3359 [1.000] 18.3360 [1.000] 22.4292 [1.000] +[kpt 24 0 3] 22.4293 [1.000] 22.8319 [1.000] 22.8320 [1.000] 24.7504 [0.000] 24.7510 [0.000] +[kpt 24 0 4] 28.9300 [0.000] 28.9317 [0.000] 35.0018 [0.000] 36.8916 [0.000] ------------ SPIN DOWN -------------- -[kpt 24 0 0] -57.0404 [1.000] -57.0367 [1.000] -24.2618 [1.000] -24.2238 [1.000] -23.7702 [1.000] -[kpt 24 0 1] -23.7690 [1.000] -23.5500 [1.000] -23.5490 [1.000] 18.1606 [1.000] 18.1883 [1.000] -[kpt 24 0 2] 22.7775 [1.000] 22.8984 [1.000] 23.9758 [1.000] 27.3280 [0.000] 27.3540 [0.000] -[kpt 24 0 3] 27.8581 [0.000] 27.8616 [0.000] 28.6472 [0.000] 30.6069 [0.000] 33.0932 [0.000] -[kpt 24 0 4] 33.0940 [0.000] 56.6723 [0.000] 80.7150 [0.000] 99.7139 [0.000] +[kpt 24 0 0] -59.4800 [1.000] -59.4800 [1.000] -26.4920 [1.000] -26.4920 [1.000] -26.0759 [1.000] +[kpt 24 0 1] -26.0758 [1.000] -25.8733 [1.000] -25.8732 [1.000] 17.1160 [1.000] 17.1160 [1.000] +[kpt 24 0 2] 19.6004 [1.000] 19.6004 [1.000] 20.5927 [1.000] 20.5927 [1.000] 25.2596 [0.000] +[kpt 24 0 3] 25.2597 [0.000] 25.7701 [0.000] 25.7701 [0.000] 27.8043 [0.000] 27.8079 [0.000] +[kpt 24 0 4] 31.4863 [0.000] 31.4893 [0.000] 36.3859 [0.000] 38.3685 [0.000] @@ -1681,19 +1641,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 25 0 0] -60.4690 [1.000] -60.3936 [1.000] -27.2534 [1.000] -27.2507 [1.000] -27.2143 [1.000] -[kpt 25 0 1] -26.9068 [1.000] -26.8576 [1.000] -26.8575 [1.000] 13.5826 [1.000] 20.0569 [1.000] -[kpt 25 0 2] 20.7481 [1.000] 20.9347 [1.000] 21.2828 [1.000] 21.2967 [1.000] 24.5869 [1.000] -[kpt 25 0 3] 24.6021 [1.000] 25.2296 [1.000] 25.2716 [1.000] 25.7121 [0.957] 30.9919 [0.000] -[kpt 25 0 4] 53.3881 [0.000] 60.6902 [0.000] 82.1587 [0.000] 129.9256 [0.000] +[kpt 25 0 0] -63.1923 [1.000] -63.1267 [1.000] -29.7816 [1.000] -29.7816 [1.000] -29.7424 [1.000] +[kpt 25 0 1] -29.4697 [1.000] -29.4270 [1.000] -29.4270 [1.000] 12.9468 [1.000] 17.1704 [1.000] +[kpt 25 0 2] 17.1705 [1.000] 18.3773 [1.000] 18.7159 [1.000] 18.7159 [1.000] 22.4255 [1.000] +[kpt 25 0 3] 22.4255 [1.000] 22.6319 [1.000] 22.6321 [1.000] 23.1661 [0.862] 28.0905 [0.000] +[kpt 25 0 4] 28.0909 [0.000] 29.3508 [0.000] 35.5591 [0.000] 35.6237 [0.000] ------------ SPIN DOWN -------------- -[kpt 25 0 0] -57.0923 [1.000] -57.0075 [1.000] -24.0535 [1.000] -24.0494 [1.000] -24.0135 [1.000] -[kpt 25 0 1] -23.6647 [1.000] -23.6097 [1.000] -23.6096 [1.000] 14.5797 [1.000] 21.8784 [1.000] -[kpt 25 0 2] 22.9501 [1.000] 23.2025 [1.000] 23.5828 [1.000] 23.5995 [1.000] 27.4125 [0.000] -[kpt 25 0 3] 27.4350 [0.000] 27.9622 [0.000] 28.0177 [0.000] 28.4365 [0.000] 32.8949 [0.000] -[kpt 25 0 4] 55.2544 [0.000] 62.5398 [0.000] 83.7977 [0.000] 131.3781 [0.000] +[kpt 25 0 0] -59.5226 [1.000] -59.4492 [1.000] -26.3278 [1.000] -26.3278 [1.000] -26.2854 [1.000] +[kpt 25 0 1] -25.9731 [1.000] -25.9261 [1.000] -25.9261 [1.000] 14.2097 [1.000] 18.9280 [1.000] +[kpt 25 0 2] 18.9281 [1.000] 20.4405 [1.000] 20.9515 [1.000] 20.9515 [1.000] 25.2692 [0.000] +[kpt 25 0 3] 25.2692 [0.000] 25.3861 [0.000] 25.3861 [0.000] 26.0008 [0.000] 30.6190 [0.000] +[kpt 25 0 4] 30.6203 [0.000] 31.3497 [0.000] 37.4785 [0.000] 37.5464 [0.000] @@ -1703,19 +1663,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 26 0 0] -60.4484 [1.000] -60.4066 [1.000] -27.3074 [1.000] -27.2813 [1.000] -27.1639 [1.000] -[kpt 26 0 1] -26.9431 [1.000] -26.8656 [1.000] -26.8453 [1.000] 15.1264 [1.000] 18.7901 [1.000] -[kpt 26 0 2] 20.9797 [1.000] 21.1796 [1.000] 21.2264 [1.000] 22.1362 [1.000] 24.4695 [1.000] -[kpt 26 0 3] 24.5090 [1.000] 24.8749 [1.000] 25.1501 [1.000] 26.6811 [0.000] 29.7726 [0.000] -[kpt 26 0 4] 56.0927 [0.000] 69.4336 [0.000] 76.6806 [0.000] 87.4760 [0.000] +[kpt 26 0 0] -63.1745 [1.000] -63.1390 [1.000] -29.8299 [1.000] -29.8034 [1.000] -29.6979 [1.000] +[kpt 26 0 1] -29.5059 [1.000] -29.4336 [1.000] -29.4159 [1.000] 14.1401 [1.000] 16.6184 [1.000] +[kpt 26 0 2] 17.4514 [1.000] 18.2339 [1.000] 18.3633 [1.000] 18.5397 [1.000] 22.2265 [1.000] +[kpt 26 0 3] 22.2826 [1.000] 22.7397 [1.000] 22.8491 [1.000] 24.0094 [0.000] 26.2335 [0.000] +[kpt 26 0 4] 29.8213 [0.000] 30.0115 [0.000] 33.5156 [0.000] 33.6604 [0.000] ------------ SPIN DOWN -------------- -[kpt 26 0 0] -57.0690 [1.000] -57.0218 [1.000] -24.1153 [1.000] -24.0883 [1.000] -23.9547 [1.000] -[kpt 26 0 1] -23.7047 [1.000] -23.6187 [1.000] -23.5962 [1.000] 16.1894 [1.000] 20.3981 [1.000] -[kpt 26 0 2] 23.2226 [1.000] 23.4382 [1.000] 23.5233 [1.000] 24.5184 [1.000] 27.1869 [0.000] -[kpt 26 0 3] 27.2650 [0.000] 27.7489 [0.000] 27.8604 [0.000] 29.4489 [0.000] 32.0290 [0.000] -[kpt 26 0 4] 57.8888 [0.000] 71.1044 [0.000] 78.4375 [0.000] 89.2384 [0.000] +[kpt 26 0 0] -59.5026 [1.000] -59.4629 [1.000] -26.3839 [1.000] -26.3548 [1.000] -26.2329 [1.000] +[kpt 26 0 1] -26.0154 [1.000] -25.9328 [1.000] -25.9138 [1.000] 15.4541 [1.000] 18.2265 [1.000] +[kpt 26 0 2] 19.2862 [1.000] 20.3191 [1.000] 20.4143 [1.000] 20.7358 [1.000] 24.9838 [0.000] +[kpt 26 0 3] 25.1033 [0.000] 25.6463 [0.000] 25.6743 [0.000] 26.9008 [0.000] 29.0047 [0.000] +[kpt 26 0 4] 31.9095 [0.000] 32.3034 [0.000] 35.4479 [0.000] 35.6790 [0.000] @@ -1725,19 +1685,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 27 0 0] -60.4268 [1.000] -60.4261 [1.000] -27.3245 [1.000] -27.3178 [1.000] -27.0520 [1.000] -[kpt 27 0 1] -27.0458 [1.000] -26.8451 [1.000] -26.8446 [1.000] 16.9033 [1.000] 17.0366 [1.000] -[kpt 27 0 2] 20.8994 [1.000] 21.2713 [1.000] 21.4723 [1.000] 21.7229 [1.000] 24.3397 [1.000] -[kpt 27 0 3] 24.4133 [1.000] 24.9573 [1.000] 24.9909 [1.000] 27.7925 [0.000] 27.8834 [0.000] -[kpt 27 0 4] 49.1025 [0.000] 60.7258 [0.000] 71.4129 [0.000] 92.4549 [0.000] +[kpt 27 0 0] -63.1557 [1.000] -63.1556 [1.000] -29.8376 [1.000] -29.8376 [1.000] -29.6009 [1.000] +[kpt 27 0 1] -29.6009 [1.000] -29.4166 [1.000] -29.4166 [1.000] 15.4410 [1.000] 15.4410 [1.000] +[kpt 27 0 2] 17.8035 [1.000] 17.8037 [1.000] 18.5359 [1.000] 18.5359 [1.000] 22.1595 [1.000] +[kpt 27 0 3] 22.1596 [1.000] 22.8594 [1.000] 22.8596 [1.000] 24.9321 [0.000] 24.9322 [0.000] +[kpt 27 0 4] 31.4133 [0.000] 31.4138 [0.000] 31.6147 [0.000] 31.6255 [0.000] ------------ SPIN DOWN -------------- -[kpt 27 0 0] -57.0447 [1.000] -57.0438 [1.000] -24.1386 [1.000] -24.1285 [1.000] -23.8279 [1.000] -[kpt 27 0 1] -23.8187 [1.000] -23.5954 [1.000] -23.5949 [1.000] 18.1343 [1.000] 18.2908 [1.000] -[kpt 27 0 2] 23.1062 [1.000] 23.5822 [1.000] 23.6745 [1.000] 23.9735 [1.000] 27.0583 [0.000] -[kpt 27 0 3] 27.1629 [0.000] 27.7905 [0.000] 27.8309 [0.000] 30.5010 [0.000] 30.5809 [0.000] -[kpt 27 0 4] 50.6375 [0.000] 62.4552 [0.000] 73.0857 [0.000] 94.0692 [0.000] +[kpt 27 0 0] -59.4814 [1.000] -59.4814 [1.000] -26.3935 [1.000] -26.3934 [1.000] -26.1230 [1.000] +[kpt 27 0 1] -26.1230 [1.000] -25.9142 [1.000] -25.9142 [1.000] 16.8723 [1.000] 16.8723 [1.000] +[kpt 27 0 2] 19.7503 [1.000] 19.7504 [1.000] 20.6535 [1.000] 20.6535 [1.000] 24.9442 [0.000] +[kpt 27 0 3] 24.9443 [0.000] 25.7539 [0.000] 25.7539 [0.000] 27.8281 [0.000] 27.8305 [0.000] +[kpt 27 0 4] 33.2520 [0.000] 33.2523 [0.000] 33.9726 [0.000] 33.9822 [0.000] @@ -1747,19 +1707,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 28 0 0] -60.4356 [1.000] -60.4124 [1.000] -27.3207 [1.000] -27.3072 [1.000] -27.1351 [1.000] -[kpt 28 0 1] -26.9747 [1.000] -26.8673 [1.000] -26.8530 [1.000] 16.5522 [1.000] 18.6264 [1.000] -[kpt 28 0 2] 20.8693 [1.000] 21.0961 [1.000] 21.5850 [1.000] 22.9913 [1.000] 24.5590 [1.000] -[kpt 28 0 3] 24.6781 [1.000] 24.8833 [1.000] 25.3048 [1.000] 27.6846 [0.000] 30.5348 [0.000] -[kpt 28 0 4] 54.5682 [0.000] 64.2380 [0.000] 80.5925 [0.000] 93.4959 [0.000] +[kpt 28 0 0] -63.1636 [1.000] -63.1444 [1.000] -29.8356 [1.000] -29.8354 [1.000] -29.6760 [1.000] +[kpt 28 0 1] -29.5353 [1.000] -29.4369 [1.000] -29.4241 [1.000] 15.1331 [1.000] 16.6505 [1.000] +[kpt 28 0 2] 17.6271 [1.000] 17.9997 [1.000] 18.0433 [1.000] 18.1961 [1.000] 22.4056 [1.000] +[kpt 28 0 3] 22.5351 [1.000] 22.7542 [1.000] 22.8662 [1.000] 24.8588 [0.000] 26.4991 [0.000] +[kpt 28 0 4] 28.7301 [0.000] 30.6911 [0.000] 31.2510 [0.000] 34.6549 [0.000] ------------ SPIN DOWN -------------- -[kpt 28 0 0] -57.0544 [1.000] -57.0281 [1.000] -24.1340 [1.000] -24.1130 [1.000] -23.9211 [1.000] -[kpt 28 0 1] -23.7397 [1.000] -23.6208 [1.000] -23.6043 [1.000] 17.7299 [1.000] 20.2857 [1.000] -[kpt 28 0 2] 23.1153 [1.000] 23.3398 [1.000] 23.8374 [1.000] 25.5091 [1.000] 27.2937 [0.000] -[kpt 28 0 3] 27.5023 [0.000] 27.7674 [0.000] 28.1078 [0.000] 30.4346 [0.000] 32.6074 [0.000] -[kpt 28 0 4] 56.1614 [0.000] 65.9724 [0.000] 82.2745 [0.000] 95.4419 [0.000] +[kpt 28 0 0] -59.4903 [1.000] -59.4688 [1.000] -26.3914 [1.000] -26.3909 [1.000] -26.2084 [1.000] +[kpt 28 0 1] -26.0488 [1.000] -25.9381 [1.000] -25.9226 [1.000] 16.5255 [1.000] 18.4080 [1.000] +[kpt 28 0 2] 19.2320 [1.000] 19.9399 [1.000] 20.1083 [1.000] 20.3551 [1.000] 25.2188 [0.000] +[kpt 28 0 3] 25.4091 [0.000] 25.6721 [0.000] 25.7529 [0.000] 27.7868 [0.000] 29.2690 [0.000] +[kpt 28 0 4] 31.1116 [0.000] 32.7281 [0.000] 33.3615 [0.000] 36.3226 [0.000] @@ -1769,19 +1729,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 29 0 0] -60.4229 [1.000] -60.4212 [1.000] -27.3395 [1.000] -27.3288 [1.000] -27.0576 [1.000] -[kpt 29 0 1] -27.0484 [1.000] -26.8600 [1.000] -26.8591 [1.000] 17.7391 [1.000] 17.9325 [1.000] -[kpt 29 0 2] 20.7432 [1.000] 20.9040 [1.000] 22.2062 [1.000] 22.7752 [1.000] 24.6308 [1.000] -[kpt 29 0 3] 24.6785 [1.000] 24.9866 [1.000] 25.0102 [1.000] 28.9558 [0.000] 29.1959 [0.000] -[kpt 29 0 4] 41.1450 [0.000] 56.6451 [0.000] 73.9575 [0.000] 80.7691 [0.000] +[kpt 29 0 0] -63.1529 [1.000] -63.1529 [1.000] -29.8491 [1.000] -29.8491 [1.000] -29.6035 [1.000] +[kpt 29 0 1] -29.6035 [1.000] -29.4307 [1.000] -29.4307 [1.000] 16.0319 [1.000] 16.0319 [1.000] +[kpt 29 0 2] 17.7798 [1.000] 17.7800 [1.000] 18.1478 [1.000] 18.1478 [1.000] 22.5025 [1.000] +[kpt 29 0 3] 22.5026 [1.000] 22.8533 [1.000] 22.8533 [1.000] 25.6605 [0.000] 25.6613 [0.000] +[kpt 29 0 4] 29.5358 [0.000] 29.5363 [0.000] 32.2060 [0.000] 32.2123 [0.000] ------------ SPIN DOWN -------------- -[kpt 29 0 0] -57.0399 [1.000] -57.0377 [1.000] -24.1564 [1.000] -24.1401 [1.000] -23.8352 [1.000] -[kpt 29 0 1] -23.8215 [1.000] -23.6123 [1.000] -23.6112 [1.000] 19.1503 [1.000] 19.4060 [1.000] -[kpt 29 0 2] 22.9392 [1.000] 23.1318 [1.000] 24.3738 [1.000] 25.0489 [1.000] 27.4193 [0.000] -[kpt 29 0 3] 27.4872 [0.000] 27.8459 [0.000] 27.8850 [0.000] 31.5041 [0.000] 31.6557 [0.000] -[kpt 29 0 4] 42.6256 [0.000] 58.3133 [0.000] 75.8422 [0.000] 82.4461 [0.000] +[kpt 29 0 0] -59.4782 [1.000] -59.4782 [1.000] -26.4069 [1.000] -26.4069 [1.000] -26.1261 [1.000] +[kpt 29 0 1] -26.1261 [1.000] -25.9309 [1.000] -25.9308 [1.000] 17.6079 [1.000] 17.6079 [1.000] +[kpt 29 0 2] 19.5276 [1.000] 19.5277 [1.000] 20.2414 [1.000] 20.2415 [1.000] 25.3585 [0.000] +[kpt 29 0 3] 25.3586 [0.000] 25.7777 [0.000] 25.7778 [0.000] 28.5537 [0.000] 28.5539 [0.000] +[kpt 29 0 4] 31.7873 [0.000] 31.7879 [0.000] 34.1485 [0.000] 34.1525 [0.000] @@ -1791,19 +1751,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.250000 0.500000 0 ------------- SPIN UP --------------- -[kpt 30 0 0] -60.4209 [1.000] -60.4189 [1.000] -27.3522 [1.000] -27.3336 [1.000] -27.0429 [1.000] -[kpt 30 0 1] -27.0418 [1.000] -26.8708 [1.000] -26.8703 [1.000] 17.9967 [1.000] 18.1408 [1.000] -[kpt 30 0 2] 20.6304 [1.000] 20.7297 [1.000] 21.8820 [1.000] 24.2350 [1.000] 24.7468 [1.000] -[kpt 30 0 3] 24.7502 [1.000] 24.9690 [1.000] 24.9838 [1.000] 30.4518 [0.000] 30.4669 [0.000] -[kpt 30 0 4] 31.0608 [0.000] 60.6298 [0.000] 82.1315 [0.000] 92.2277 [0.000] +[kpt 30 0 0] -63.1517 [1.000] -63.1517 [1.000] -29.8576 [1.000] -29.8576 [1.000] -29.5963 [1.000] +[kpt 30 0 1] -29.5963 [1.000] -29.4410 [1.000] -29.4410 [1.000] 16.2118 [1.000] 16.2119 [1.000] +[kpt 30 0 2] 17.8889 [1.000] 17.8889 [1.000] 18.0223 [1.000] 18.0223 [1.000] 22.6163 [1.000] +[kpt 30 0 3] 22.6163 [1.000] 22.8580 [1.000] 22.8580 [1.000] 25.9280 [0.000] 25.9337 [0.000] +[kpt 30 0 4] 28.7902 [0.000] 28.7904 [0.000] 33.4726 [0.000] 33.8011 [0.000] ------------ SPIN DOWN -------------- -[kpt 30 0 0] -57.0374 [1.000] -57.0349 [1.000] -24.1725 [1.000] -24.1438 [1.000] -23.8162 [1.000] -[kpt 30 0 1] -23.8146 [1.000] -23.6248 [1.000] -23.6239 [1.000] 19.5292 [1.000] 19.7234 [1.000] -[kpt 30 0 2] 22.7868 [1.000] 22.9526 [1.000] 23.5875 [1.000] 26.7782 [0.000] 27.5733 [0.000] -[kpt 30 0 3] 27.5788 [0.000] 27.8712 [0.000] 27.8925 [0.000] 32.6238 [0.000] 32.6371 [0.000] -[kpt 30 0 4] 33.2246 [0.000] 62.2299 [0.000] 83.9459 [0.000] 94.1757 [0.000] +[kpt 30 0 0] -59.4769 [1.000] -59.4769 [1.000] -26.4168 [1.000] -26.4168 [1.000] -26.1176 [1.000] +[kpt 30 0 1] -26.1176 [1.000] -25.9431 [1.000] -25.9430 [1.000] 17.9324 [1.000] 17.9324 [1.000] +[kpt 30 0 2] 19.4075 [1.000] 19.4075 [1.000] 20.1567 [1.000] 20.1568 [1.000] 25.4951 [0.000] +[kpt 30 0 3] 25.4952 [0.000] 25.8026 [0.000] 25.8026 [0.000] 28.7939 [0.000] 28.8017 [0.000] +[kpt 30 0 4] 31.1796 [0.000] 31.1806 [0.000] 35.3314 [0.000] 35.4198 [0.000] @@ -1813,19 +1773,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 31 0 0] -60.4284 [1.000] -60.4144 [1.000] -27.2989 [1.000] -27.2101 [1.000] -27.2055 [1.000] -[kpt 31 0 1] -26.9639 [1.000] -26.9637 [1.000] -26.8820 [1.000] 18.2095 [1.000] 19.4813 [1.000] -[kpt 31 0 2] 21.0370 [1.000] 21.0423 [1.000] 21.9181 [1.000] 22.1386 [1.000] 24.8790 [1.000] -[kpt 31 0 3] 24.8863 [1.000] 24.9169 [1.000] 24.9294 [1.000] 28.6349 [0.000] 30.5052 [0.000] -[kpt 31 0 4] 47.1701 [0.000] 67.3057 [0.000] 81.8587 [0.000] 100.1540 [0.000] +[kpt 31 0 0] -63.1565 [1.000] -63.1461 [1.000] -29.8147 [1.000] -29.7417 [1.000] -29.7417 [1.000] +[kpt 31 0 1] -29.5259 [1.000] -29.5259 [1.000] -29.4522 [1.000] 16.0954 [1.000] 17.3409 [1.000] +[kpt 31 0 2] 17.5241 [1.000] 17.5241 [1.000] 17.8209 [1.000] 17.8209 [1.000] 22.7454 [1.000] +[kpt 31 0 3] 22.7455 [1.000] 22.7600 [1.000] 22.7600 [1.000] 25.8577 [0.000] 28.1487 [0.000] +[kpt 31 0 4] 28.1528 [0.000] 29.2244 [0.000] 31.7287 [0.000] 31.9984 [0.000] ------------ SPIN DOWN -------------- -[kpt 31 0 0] -57.0466 [1.000] -57.0305 [1.000] -24.1101 [1.000] -24.0065 [1.000] -23.9998 [1.000] -[kpt 31 0 1] -23.7283 [1.000] -23.7280 [1.000] -23.6362 [1.000] 19.4790 [1.000] 21.3440 [1.000] -[kpt 31 0 2] 23.2938 [1.000] 23.3010 [1.000] 24.2080 [1.000] 24.4971 [1.000] 27.7399 [0.000] -[kpt 31 0 3] 27.7552 [0.000] 27.7630 [0.000] 27.7736 [0.000] 31.2617 [0.000] 32.2462 [0.000] -[kpt 31 0 4] 48.7302 [0.000] 69.0323 [0.000] 83.6998 [0.000] 102.0408 [0.000] +[kpt 31 0 0] -59.4822 [1.000] -59.4705 [1.000] -26.3676 [1.000] -26.2843 [1.000] -26.2843 [1.000] +[kpt 31 0 1] -26.0392 [1.000] -26.0392 [1.000] -25.9550 [1.000] 17.5442 [1.000] 19.2551 [1.000] +[kpt 31 0 2] 19.2551 [1.000] 19.3124 [1.000] 19.8324 [1.000] 19.8324 [1.000] 25.6499 [0.000] +[kpt 31 0 3] 25.6499 [0.000] 25.6840 [0.000] 25.6840 [0.000] 28.7653 [0.000] 30.7603 [0.000] +[kpt 31 0 4] 30.8045 [0.000] 31.0695 [0.000] 33.1359 [0.000] 34.2065 [0.000] @@ -1835,19 +1795,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 32]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 32 0 0] -60.4214 [1.000] -60.4188 [1.000] -27.2738 [1.000] -27.2611 [1.000] -27.0868 [1.000] -[kpt 32 0 1] -27.0789 [1.000] -26.9269 [1.000] -26.9246 [1.000] 19.0857 [1.000] 19.6819 [1.000] -[kpt 32 0 2] 20.8903 [1.000] 21.3376 [1.000] 21.5380 [1.000] 21.7800 [1.000] 24.8493 [1.000] -[kpt 32 0 3] 24.8788 [1.000] 24.9672 [1.000] 24.9837 [1.000] 29.6863 [0.000] 29.8094 [0.000] -[kpt 32 0 4] 37.4129 [0.000] 64.1567 [0.000] 70.3965 [0.000] 83.8301 [0.000] +[kpt 32 0 0] -63.1502 [1.000] -63.1501 [1.000] -29.7878 [1.000] -29.7878 [1.000] -29.6328 [1.000] +[kpt 32 0 1] -29.6328 [1.000] -29.4926 [1.000] -29.4925 [1.000] 16.8487 [1.000] 16.8487 [1.000] +[kpt 32 0 2] 17.5770 [1.000] 17.5771 [1.000] 17.8075 [1.000] 17.8076 [1.000] 22.7415 [1.000] +[kpt 32 0 3] 22.7415 [1.000] 22.8549 [1.000] 22.8550 [1.000] 26.8397 [0.000] 26.8424 [0.000] +[kpt 32 0 4] 29.9484 [0.000] 29.9691 [0.000] 30.0125 [0.000] 30.0222 [0.000] ------------ SPIN DOWN -------------- -[kpt 32 0 0] -57.0387 [1.000] -57.0353 [1.000] -24.0838 [1.000] -24.0642 [1.000] -23.8678 [1.000] -[kpt 32 0 1] -23.8559 [1.000] -23.6868 [1.000] -23.6837 [1.000] 20.6273 [1.000] 21.4496 [1.000] -[kpt 32 0 2] 22.9913 [1.000] 23.5475 [1.000] 23.8474 [1.000] 23.9564 [1.000] 27.6990 [0.000] -[kpt 32 0 3] 27.7425 [0.000] 27.8542 [0.000] 27.8791 [0.000] 31.8919 [0.000] 31.9079 [0.000] -[kpt 32 0 4] 38.9641 [0.000] 65.8234 [0.000] 72.1755 [0.000] 85.5895 [0.000] +[kpt 32 0 0] -59.4750 [1.000] -59.4750 [1.000] -26.3372 [1.000] -26.3372 [1.000] -26.1606 [1.000] +[kpt 32 0 1] -26.1606 [1.000] -26.0013 [1.000] -26.0013 [1.000] 18.4794 [1.000] 18.4794 [1.000] +[kpt 32 0 2] 19.4446 [1.000] 19.4447 [1.000] 19.7598 [1.000] 19.7598 [1.000] 25.6591 [0.000] +[kpt 32 0 3] 25.6592 [0.000] 25.7934 [0.000] 25.7935 [0.000] 29.6230 [0.000] 29.6264 [0.000] +[kpt 32 0 4] 31.6327 [0.000] 31.6474 [0.000] 32.4447 [0.000] 32.4565 [0.000] @@ -1857,19 +1817,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 33]: 0.375000 0.500000 0 ------------- SPIN UP --------------- -[kpt 33 0 0] -60.4201 [1.000] -60.4190 [1.000] -27.2386 [1.000] -27.2233 [1.000] -27.0806 [1.000] -[kpt 33 0 1] -27.0798 [1.000] -26.9718 [1.000] -26.9710 [1.000] 19.5710 [1.000] 20.2610 [1.000] -[kpt 33 0 2] 20.9466 [1.000] 21.0276 [1.000] 21.4133 [1.000] 22.7001 [1.000] 24.9329 [1.000] -[kpt 33 0 3] 24.9369 [1.000] 25.0015 [1.000] 25.0062 [1.000] 30.2438 [0.000] 30.2453 [0.000] -[kpt 33 0 4] 33.7752 [0.000] 76.2218 [0.000] 84.2764 [0.000] 87.9896 [0.000] +[kpt 33 0 0] -63.1490 [1.000] -63.1490 [1.000] -29.7598 [1.000] -29.7597 [1.000] -29.6315 [1.000] +[kpt 33 0 1] -29.6315 [1.000] -29.5342 [1.000] -29.5342 [1.000] 17.1105 [1.000] 17.1106 [1.000] +[kpt 33 0 2] 17.6077 [1.000] 17.6077 [1.000] 17.7046 [1.000] 17.7046 [1.000] 22.8129 [1.000] +[kpt 33 0 3] 22.8129 [1.000] 22.8842 [1.000] 22.8843 [1.000] 27.5621 [0.000] 27.5697 [0.000] +[kpt 33 0 4] 28.7959 [0.000] 28.8166 [0.000] 31.1209 [0.000] 31.1356 [0.000] ------------ SPIN DOWN -------------- -[kpt 33 0 0] -57.0375 [1.000] -57.0360 [1.000] -24.0434 [1.000] -24.0196 [1.000] -23.8591 [1.000] -[kpt 33 0 1] -23.8577 [1.000] -23.7370 [1.000] -23.7360 [1.000] 21.2284 [1.000] 22.1808 [1.000] -[kpt 33 0 2] 23.1101 [1.000] 23.2760 [1.000] 23.4809 [1.000] 25.0804 [1.000] 27.8140 [0.000] -[kpt 33 0 3] 27.8204 [0.000] 27.9119 [0.000] 27.9186 [0.000] 31.9238 [0.000] 31.9450 [0.000] -[kpt 33 0 4] 35.8282 [0.000] 77.9353 [0.000] 86.0290 [0.000] 89.6898 [0.000] +[kpt 33 0 0] -59.4737 [1.000] -59.4737 [1.000] -26.3055 [1.000] -26.3055 [1.000] -26.1591 [1.000] +[kpt 33 0 1] -26.1591 [1.000] -26.0490 [1.000] -26.0490 [1.000] 18.9053 [1.000] 18.9054 [1.000] +[kpt 33 0 2] 19.2927 [1.000] 19.2927 [1.000] 19.6917 [1.000] 19.6918 [1.000] 25.7454 [0.000] +[kpt 33 0 3] 25.7456 [0.000] 25.8354 [0.000] 25.8354 [0.000] 30.2286 [0.000] 30.2422 [0.000] +[kpt 33 0 4] 30.8770 [0.000] 30.8812 [0.000] 32.9625 [0.000] 32.9803 [0.000] @@ -1879,4055 +1839,129 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 34]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 34 0 0] -60.4204 [1.000] -60.4200 [1.000] -27.1139 [1.000] -27.1037 [1.000] -27.1000 [1.000] -[kpt 34 0 1] -27.0912 [1.000] -27.0909 [1.000] -27.0902 [1.000] 19.5780 [1.000] 21.2609 [1.000] -[kpt 34 0 2] 21.4614 [1.000] 21.6959 [1.000] 21.7344 [1.000] 21.7377 [1.000] 25.0128 [1.000] -[kpt 34 0 3] 25.0160 [1.000] 25.0222 [1.000] 25.0237 [1.000] 30.1857 [0.000] 30.1961 [0.000] -[kpt 34 0 4] 34.7076 [0.000] 62.8304 [0.000] 73.6197 [0.000] 83.0681 [0.000] +[kpt 34 0 0] -63.1479 [1.000] -63.1479 [1.000] -29.6460 [1.000] -29.6460 [1.000] -29.6460 [1.000] +[kpt 34 0 1] -29.6460 [1.000] -29.6460 [1.000] -29.6460 [1.000] 17.5403 [1.000] 17.5403 [1.000] +[kpt 34 0 2] 17.5403 [1.000] 17.5404 [1.000] 17.5404 [1.000] 17.5404 [1.000] 22.8951 [1.000] +[kpt 34 0 3] 22.8951 [1.000] 22.8952 [1.000] 22.8952 [1.000] 29.4351 [0.000] 29.4430 [0.000] +[kpt 34 0 4] 29.4556 [0.000] 29.4572 [0.000] 29.4594 [0.000] 29.4764 [0.000] ------------ SPIN DOWN -------------- -[kpt 34 0 0] -57.0383 [1.000] -57.0379 [1.000] -23.9039 [1.000] -23.8880 [1.000] -23.8824 [1.000] -[kpt 34 0 1] -23.8695 [1.000] -23.8690 [1.000] -23.8683 [1.000] 21.2447 [1.000] 23.4493 [1.000] -[kpt 34 0 2] 23.7055 [1.000] 23.9980 [1.000] 24.0494 [1.000] 24.0532 [1.000] 27.9253 [0.000] -[kpt 34 0 3] 27.9300 [0.000] 27.9390 [0.000] 27.9411 [0.000] 31.4303 [0.000] 31.4406 [0.000] -[kpt 34 0 4] 36.7655 [0.000] 64.7689 [0.000] 75.5550 [0.000] 84.6924 [0.000] - - - -Total charge in supercell = 31.99995342 - quench: [md: 0/100 scf: 0/200 step time: 1.51 scf time: 1.70 secs RMS[dV]: 3.06e-02 ] - - -average potential = 1.98e-16 - -Diagonalization using lapack for step=1 count=37 - - -Diagonalization using lapack for step=1 count=38 - - -Diagonalization using lapack for step=1 count=39 - - -Diagonalization using lapack for step=1 count=40 - - -Diagonalization using lapack for step=1 count=41 - - -Diagonalization using lapack for step=1 count=42 - - -Diagonalization using lapack for step=1 count=43 - - -Diagonalization using lapack for step=1 count=44 - - -Diagonalization using lapack for step=1 count=45 - - -Diagonalization using lapack for step=1 count=46 - - -Diagonalization using lapack for step=1 count=47 - - -Diagonalization using lapack for step=1 count=48 - - -Diagonalization using lapack for step=1 count=49 - - -Diagonalization using lapack for step=1 count=50 - - -Diagonalization using lapack for step=1 count=51 - - -Diagonalization using lapack for step=1 count=52 - - -Diagonalization using lapack for step=1 count=53 - - -Diagonalization using lapack for step=1 count=54 - - -FERMI ENERGY = 19.82745815 eV -@@ EIGENVALUE SUM = -14.168608 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -68.012800 Ha -@@ VXC = -35.444989 Ha -@@ EXC = -29.423196 Ha -@@ TOTAL ENERGY = -250.150406 Ha -@@ estimated error = 9.75e-01 Ha -@@ TOTAL MAGNETIZATION = 5.18501194 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 5.18501194 Bohr mag/cell -Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/200 step time: 1.22 scf time: 2.91 secs RMS[dV]: 1.09e-01 ] - - -average potential = 1.06e-16 - -Diagonalization using lapack for step=2 count=55 - - -Diagonalization using lapack for step=2 count=56 - - -Diagonalization using lapack for step=2 count=57 - - -Diagonalization using lapack for step=2 count=58 - - -Diagonalization using lapack for step=2 count=59 - - -Diagonalization using lapack for step=2 count=60 - - -Diagonalization using lapack for step=2 count=61 - - -Diagonalization using lapack for step=2 count=62 - - -Diagonalization using lapack for step=2 count=63 - - -Diagonalization using lapack for step=2 count=64 - - -Diagonalization using lapack for step=2 count=65 - - -Diagonalization using lapack for step=2 count=66 +[kpt 34 0 0] -59.4724 [1.000] -59.4724 [1.000] -26.1762 [1.000] -26.1761 [1.000] -26.1761 [1.000] +[kpt 34 0 1] -26.1761 [1.000] -26.1761 [1.000] -26.1761 [1.000] 19.3782 [1.000] 19.3782 [1.000] +[kpt 34 0 2] 19.3783 [1.000] 19.3783 [1.000] 19.3784 [1.000] 19.3784 [1.000] 25.8489 [0.000] +[kpt 34 0 3] 25.8490 [0.000] 25.8490 [0.000] 25.8490 [0.000] 30.8155 [0.000] 30.8163 [0.000] +[kpt 34 0 4] 31.9201 [0.000] 31.9211 [0.000] 31.9238 [0.000] 31.9431 [0.000] -Diagonalization using lapack for step=2 count=67 +Total charge in supercell = 31.99997622 + quench: [md: 0/100 scf: 0/200 step time: 3.57 scf time: 3.72 secs RMS[dV]: ******** ] -Diagonalization using lapack for step=2 count=68 - - -Diagonalization using lapack for step=2 count=69 - - -Diagonalization using lapack for step=2 count=70 - - -Diagonalization using lapack for step=2 count=71 - - -Diagonalization using lapack for step=2 count=72 +average potential = 6.30e-16 +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 4 steps -FERMI ENERGY = 20.75693951 eV -@@ EIGENVALUE SUM = -13.078635 Ha +FERMI ENERGY = 14.55377882 eV +@@ EIGENVALUE SUM = -21.180869 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -69.363656 Ha -@@ VXC = -35.700317 Ha -@@ EXC = -29.635880 Ha -@@ TOTAL ENERGY = -250.368645 Ha -@@ estimated error = 6.24e-02 Ha -@@ TOTAL MAGNETIZATION = 4.91297508 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.91297508 Bohr mag/cell -Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 2/200 step time: 1.49 scf time: 4.40 secs RMS[dV]: 2.49e-02 ] - - -average potential = 3.04e-16 - -Diagonalization using lapack for step=3 count=73 - - -Diagonalization using lapack for step=3 count=74 - - -Diagonalization using lapack for step=3 count=75 - - -Diagonalization using lapack for step=3 count=76 - - -Diagonalization using lapack for step=3 count=77 - - -Diagonalization using lapack for step=3 count=78 - - -Diagonalization using lapack for step=3 count=79 - - -Diagonalization using lapack for step=3 count=80 - - -Diagonalization using lapack for step=3 count=81 - - -Diagonalization using lapack for step=3 count=82 - - -Diagonalization using lapack for step=3 count=83 - - -Diagonalization using lapack for step=3 count=84 - - -Diagonalization using lapack for step=3 count=85 - - -Diagonalization using lapack for step=3 count=86 - - -Diagonalization using lapack for step=3 count=87 - - -Diagonalization using lapack for step=3 count=88 - - -Diagonalization using lapack for step=3 count=89 - - -Diagonalization using lapack for step=3 count=90 +@@ ELECTROSTATIC = -61.317439 Ha +@@ VXC = -34.300410 Ha +@@ EXC = -28.524002 Ha +@@ TOTAL ENERGY = -250.712691 Ha +@@ estimated error = 2.25e+00 Ha +@@ TOTAL MAGNETIZATION = 5.36078797 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 5.36078797 Bohr mag/cell +Charge density mixing: Broyden + quench: [md: 0/100 scf: 1/200 step time: 3.22 scf time: 6.94 secs RMS[dV]: 1.92e-01 ] -FERMI ENERGY = 20.51182936 eV -@@ EIGENVALUE SUM = -17.222593 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -65.817037 Ha -@@ VXC = -35.030372 Ha -@@ EXC = -29.102296 Ha -@@ TOTAL ENERGY = -251.102345 Ha -@@ estimated error = 5.60e-01 Ha -@@ TOTAL MAGNETIZATION = 4.52885164 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.53214906 Bohr mag/cell -Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 3/200 step time: 1.24 scf time: 5.64 secs RMS[dV]: 1.15e-01 ] - - -average potential = 1.35e-15 -Davidson converged in 5 steps +average potential = 3.32e-16 +Davidson converged in 3 steps +Davidson converged in 3 steps Davidson converged in 4 steps Davidson converged in 4 steps -Davidson converged in 6 steps -Davidson converged in 6 steps -Davidson converged in 5 steps -Davidson converged in 5 steps -Davidson converged in 5 steps -Davidson converged in 6 steps -Davidson converged in 5 steps -Davidson converged in 5 steps -Davidson converged in 6 steps -Davidson converged in 5 steps Davidson converged in 4 steps -Davidson converged in 5 steps -Davidson converged in 5 steps -Davidson converged in 6 steps -Davidson converged in 5 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps -FERMI ENERGY = 24.15005277 eV -@@ EIGENVALUE SUM = -21.897458 Ha +FERMI ENERGY = 18.33033063 eV +@@ EIGENVALUE SUM = -15.678468 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -70.760586 Ha -@@ VXC = -35.700097 Ha -@@ EXC = -29.644355 Ha -@@ TOTAL ENERGY = -260.593094 Ha -@@ estimated error = 1.00e+01 Ha -@@ TOTAL MAGNETIZATION = 3.35214436 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 3.35214436 Bohr mag/cell +@@ ELECTROSTATIC = -66.647834 Ha +@@ VXC = -35.258388 Ha +@@ EXC = -29.287312 Ha +@@ TOTAL ENERGY = -250.346017 Ha +@@ estimated error = 1.64e+00 Ha +@@ TOTAL MAGNETIZATION = 5.21810197 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 5.21810197 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 4/200 step time: 2.56 scf time: 8.20 secs RMS[dV]: 5.08e-01 ] + quench: [md: 0/100 scf: 2/200 step time: 2.47 scf time: 9.41 secs RMS[dV]: 2.19e-01 ] -average potential = 2.92e-16 -Davidson converged in 5 steps -Davidson converged in 5 steps -Davidson converged in 5 steps -Davidson converged in 5 steps -Davidson converged in 6 steps -Davidson converged in 5 steps -Davidson converged in 5 steps -Davidson converged in 6 steps -Davidson converged in 6 steps -Davidson converged in 6 steps -Davidson converged in 6 steps -Davidson converged in 6 steps -Davidson converged in 6 steps -Davidson converged in 6 steps -Davidson converged in 8 steps -Davidson converged in 5 steps -Davidson converged in 5 steps -Davidson converged in 6 steps +average potential = -1.62e-16 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps -FERMI ENERGY = 22.96034452 eV -@@ EIGENVALUE SUM = -25.971018 Ha +FERMI ENERGY = 17.87039270 eV +@@ EIGENVALUE SUM = -16.303541 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -71.154483 Ha -@@ VXC = -35.611127 Ha -@@ EXC = -29.584734 Ha -@@ TOTAL ENERGY = -265.089900 Ha -@@ estimated error = 3.57e+01 Ha -@@ TOTAL MAGNETIZATION = 1.81151728 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 1.81151728 Bohr mag/cell +@@ ELECTROSTATIC = -65.996866 Ha +@@ VXC = -35.113658 Ha +@@ EXC = -29.172897 Ha +@@ TOTAL ENERGY = -250.350438 Ha +@@ estimated error = 5.77e-03 Ha +@@ TOTAL MAGNETIZATION = 4.55360251 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.71700672 Bohr mag/cell Charge density mixing: Broyden -WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 4 files = 8.3 Mb -WriteData: writing took 0.1 seconds, writing speed 72.888 Mbps -WriteRestart: writing took 0.1 seconds - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 - - -------------- SPIN UP --------------- - -[kpt 0 5 0] -103.2352 [1.000] -68.2214 [1.000] -68.2214 [1.000] -68.2213 [1.000] -32.0467 [1.000] -[kpt 0 5 1] -13.4585 [1.000] -13.4584 [1.000] -13.1401 [1.000] -13.1400 [1.000] -13.1400 [1.000] -[kpt 0 5 2] -0.4527 [1.000] -0.4527 [1.000] -0.4527 [1.000] 7.1189 [1.000] 24.3931 [0.000] -[kpt 0 5 3] 24.4569 [0.000] 25.2699 [0.000] 25.2706 [0.000] 25.2712 [0.000] 38.2554 [0.000] -[kpt 0 5 4] 38.2566 [0.000] 38.2588 [0.000] 38.7963 [0.000] 41.1085 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 0 5 0] -102.2933 [1.000] -67.2978 [1.000] -67.2978 [1.000] -67.2977 [1.000] -31.0192 [1.000] -[kpt 0 5 1] -12.4833 [1.000] -12.4832 [1.000] -12.2998 [1.000] -12.2998 [1.000] -12.2998 [1.000] -[kpt 0 5 2] 0.5177 [1.000] 0.5177 [1.000] 0.5177 [1.000] 7.3719 [1.000] 24.6167 [0.000] -[kpt 0 5 3] 24.6759 [0.000] 25.5810 [0.000] 25.5813 [0.000] 25.5822 [0.000] 38.6790 [0.000] -[kpt 0 5 4] 38.6796 [0.000] 38.6817 [0.000] 39.3027 [0.000] 41.5516 [0.000] + quench: [md: 0/100 scf: 3/200 step time: 2.21 scf time: 11.62 secs RMS[dV]: 1.23e-02 ] - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.125000 - - -------------- SPIN UP --------------- - -[kpt 1 5 0] -103.2347 [1.000] -68.2235 [1.000] -68.2213 [1.000] -68.2212 [1.000] -32.0405 [1.000] -[kpt 1 5 1] -13.4572 [1.000] -13.4338 [1.000] -13.1488 [1.000] -13.1488 [1.000] -13.1391 [1.000] -[kpt 1 5 2] -0.6209 [1.000] -0.4338 [1.000] -0.4338 [1.000] 7.5347 [1.000] 21.5896 [1.000] -[kpt 1 5 3] 24.6769 [0.000] 25.3059 [0.000] 25.3060 [0.000] 27.9146 [0.000] 37.3397 [0.000] -[kpt 1 5 4] 37.4889 [0.000] 37.5282 [0.000] 38.5100 [0.000] 39.6118 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 1 5 0] -102.2927 [1.000] -67.2999 [1.000] -67.2976 [1.000] -67.2975 [1.000] -31.0127 [1.000] -[kpt 1 5 1] -12.4819 [1.000] -12.4573 [1.000] -12.3091 [1.000] -12.3090 [1.000] -12.2988 [1.000] -[kpt 1 5 2] 0.3303 [1.000] 0.5382 [1.000] 0.5382 [1.000] 7.8044 [1.000] 21.8542 [1.000] -[kpt 1 5 3] 24.9040 [0.000] 25.6161 [0.000] 25.6164 [0.000] 28.1952 [0.000] 37.6300 [0.000] -[kpt 1 5 4] 37.8215 [0.000] 37.8582 [0.000] 38.9365 [0.000] 40.1134 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 2 5 0] -103.2342 [1.000] -68.2285 [1.000] -68.2209 [1.000] -68.2209 [1.000] -32.0258 [1.000] -[kpt 2 5 1] -13.4539 [1.000] -13.3743 [1.000] -13.1698 [1.000] -13.1697 [1.000] -13.1378 [1.000] -[kpt 2 5 2] -0.9893 [1.000] -0.3878 [1.000] -0.3878 [1.000] 8.6681 [1.000] 18.4462 [1.000] -[kpt 2 5 3] 25.3781 [0.000] 25.3790 [0.000] 25.4480 [0.000] 30.8313 [0.000] 33.9806 [0.000] -[kpt 2 5 4] 35.7260 [0.000] 35.8438 [0.000] 39.2755 [0.000] 40.4430 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 2 5 0] -102.2922 [1.000] -67.3052 [1.000] -67.2972 [1.000] -67.2972 [1.000] -30.9972 [1.000] -[kpt 2 5 1] -12.4784 [1.000] -12.3948 [1.000] -12.3311 [1.000] -12.3311 [1.000] -12.2974 [1.000] -[kpt 2 5 2] -0.0732 [1.000] 0.5879 [1.000] 0.5879 [1.000] 8.9683 [1.000] 18.7180 [1.000] -[kpt 2 5 3] 25.6676 [0.000] 25.6866 [0.000] 25.6871 [0.000] 31.1245 [0.000] 34.2288 [0.000] -[kpt 2 5 4] 35.9533 [0.000] 35.9997 [0.000] 39.7196 [0.000] 40.8815 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.000000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 3 5 0] -103.2337 [1.000] -68.2335 [1.000] -68.2204 [1.000] -68.2204 [1.000] -32.0109 [1.000] -[kpt 3 5 1] -13.4507 [1.000] -13.3147 [1.000] -13.1903 [1.000] -13.1903 [1.000] -13.1361 [1.000] -[kpt 3 5 2] -1.3174 [1.000] -0.3417 [1.000] -0.3417 [1.000] 10.2975 [1.000] 15.5878 [1.000] -[kpt 3 5 3] 25.4265 [0.000] 25.4269 [0.000] 26.7005 [0.000] 31.0912 [0.000] 33.8069 [0.000] -[kpt 3 5 4] 34.8193 [0.000] 34.8264 [0.000] 39.5533 [0.000] 40.3893 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 3 5 0] -102.2916 [1.000] -67.3103 [1.000] -67.2967 [1.000] -67.2967 [1.000] -30.9816 [1.000] -[kpt 3 5 1] -12.4749 [1.000] -12.3528 [1.000] -12.3528 [1.000] -12.3320 [1.000] -12.2956 [1.000] -[kpt 3 5 2] -0.4261 [1.000] 0.6378 [1.000] 0.6378 [1.000] 10.6268 [1.000] 15.8537 [1.000] -[kpt 3 5 3] 25.7324 [0.000] 25.7328 [0.000] 26.9079 [0.000] 31.3474 [0.000] 34.1123 [0.000] -[kpt 3 5 4] 35.0690 [0.000] 35.0751 [0.000] 39.8308 [0.000] 40.8872 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.000000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 4 5 0] -103.2333 [1.000] -68.2355 [1.000] -68.2202 [1.000] -68.2202 [1.000] -32.0047 [1.000] -[kpt 4 5 1] -13.4493 [1.000] -13.2900 [1.000] -13.1989 [1.000] -13.1989 [1.000] -13.1354 [1.000] -[kpt 4 5 2] -1.4440 [1.000] -0.3225 [1.000] -0.3225 [1.000] 11.6566 [1.000] 13.8143 [1.000] -[kpt 4 5 3] 25.4447 [0.000] 25.4458 [0.000] 27.9990 [0.000] 29.2505 [0.000] 34.5798 [0.000] -[kpt 4 5 4] 34.5831 [0.000] 36.4047 [0.000] 37.3514 [0.000] 40.2758 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 4 5 0] -102.2916 [1.000] -67.3124 [1.000] -67.2966 [1.000] -67.2965 [1.000] -30.9751 [1.000] -[kpt 4 5 1] -12.4734 [1.000] -12.3619 [1.000] -12.3619 [1.000] -12.3061 [1.000] -12.2949 [1.000] -[kpt 4 5 2] -0.5611 [1.000] 0.6585 [1.000] 0.6585 [1.000] 12.0372 [1.000] 14.0363 [1.000] -[kpt 4 5 3] 25.7493 [0.000] 25.7501 [0.000] 28.1525 [0.000] 29.5571 [0.000] 34.8211 [0.000] -[kpt 4 5 4] 34.8244 [0.000] 36.7298 [0.000] 37.5938 [0.000] 40.7722 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.125000 0.125000 - - -------------- SPIN UP --------------- - -[kpt 5 5 0] -103.2345 [1.000] -68.2233 [1.000] -68.2233 [1.000] -68.2211 [1.000] -32.0347 [1.000] -[kpt 5 5 1] -13.4443 [1.000] -13.4206 [1.000] -13.1571 [1.000] -13.1491 [1.000] -13.1468 [1.000] -[kpt 5 5 2] -0.6427 [1.000] -0.5473 [1.000] -0.4167 [1.000] 7.9262 [1.000] 21.3965 [1.000] -[kpt 5 5 3] 22.2691 [1.000] 25.3807 [0.000] 26.7898 [0.000] 29.2798 [0.000] 34.6116 [0.000] -[kpt 5 5 4] 36.3364 [0.000] 39.0115 [0.000] 39.3204 [0.000] 39.7714 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 5 5 0] -102.2924 [1.000] -67.2998 [1.000] -67.2997 [1.000] -67.2974 [1.000] -31.0066 [1.000] -[kpt 5 5 1] -12.4683 [1.000] -12.4434 [1.000] -12.3178 [1.000] -12.3093 [1.000] -12.3069 [1.000] -[kpt 5 5 2] 0.3021 [1.000] 0.4166 [1.000] 0.5566 [1.000] 8.2093 [1.000] 21.6578 [1.000] -[kpt 5 5 3] 22.5384 [1.000] 25.6904 [0.000] 27.0598 [0.000] 29.5646 [0.000] 34.8775 [0.000] -[kpt 5 5 4] 36.6501 [0.000] 39.4039 [0.000] 39.4410 [0.000] 40.1830 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.125000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 6 5 0] -103.2339 [1.000] -68.2284 [1.000] -68.2230 [1.000] -68.2208 [1.000] -32.0203 [1.000] -[kpt 6 5 1] -13.4368 [1.000] -13.3649 [1.000] -13.1770 [1.000] -13.1685 [1.000] -13.1457 [1.000] -[kpt 6 5 2] -0.9609 [1.000] -0.5242 [1.000] -0.3754 [1.000] 8.9996 [1.000] 18.6420 [1.000] -[kpt 6 5 3] 22.3387 [1.000] 25.5523 [0.000] 27.6230 [0.000] 31.8188 [0.000] 32.4787 [0.000] -[kpt 6 5 4] 35.0282 [0.000] 36.5908 [0.000] 39.6404 [0.000] 41.4309 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 6 5 0] -102.2919 [1.000] -67.3049 [1.000] -67.2994 [1.000] -67.2971 [1.000] -30.9915 [1.000] -[kpt 6 5 1] -12.4604 [1.000] -12.3848 [1.000] -12.3387 [1.000] -12.3298 [1.000] -12.3057 [1.000] -[kpt 6 5 2] -0.0423 [1.000] 0.4398 [1.000] 0.6012 [1.000] 9.3072 [1.000] 18.9122 [1.000] -[kpt 6 5 3] 22.6035 [1.000] 25.8605 [0.000] 27.8925 [0.000] 32.1001 [0.000] 32.7368 [0.000] -[kpt 6 5 4] 35.3162 [0.000] 36.8614 [0.000] 40.0038 [0.000] 41.7423 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.000000 0.125000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 7 5 0] -103.2333 [1.000] -68.2334 [1.000] -68.2226 [1.000] -68.2204 [1.000] -32.0059 [1.000] -[kpt 7 5 1] -13.4329 [1.000] -13.3055 [1.000] -13.1966 [1.000] -13.1889 [1.000] -13.1437 [1.000] -[kpt 7 5 2] -1.2750 [1.000] -0.4701 [1.000] -0.3340 [1.000] 10.5432 [1.000] 15.8492 [1.000] -[kpt 7 5 3] 22.8625 [1.000] 25.7017 [0.000] 28.3870 [0.000] 30.5938 [0.000] 34.2708 [0.000] -[kpt 7 5 4] 34.3418 [0.000] 35.2257 [0.000] 40.0665 [0.000] 40.8112 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 7 5 0] -102.2912 [1.000] -67.3101 [1.000] -67.2990 [1.000] -67.2967 [1.000] -30.9763 [1.000] -[kpt 7 5 1] -12.4562 [1.000] -12.3595 [1.000] -12.3513 [1.000] -12.3222 [1.000] -12.3036 [1.000] -[kpt 7 5 2] -0.3788 [1.000] 0.4987 [1.000] 0.6460 [1.000] 10.8750 [1.000] 16.1142 [1.000] -[kpt 7 5 3] 23.1247 [0.000] 26.0089 [0.000] 28.6673 [0.000] 30.8170 [0.000] 34.5391 [0.000] -[kpt 7 5 4] 34.6091 [0.000] 35.5498 [0.000] 40.4110 [0.000] 41.4195 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.000000 0.125000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 8 5 0] -103.2329 [1.000] -68.2353 [1.000] -68.2224 [1.000] -68.2201 [1.000] -31.9998 [1.000] -[kpt 8 5 1] -13.4311 [1.000] -13.2807 [1.000] -13.2048 [1.000] -13.1970 [1.000] -13.1428 [1.000] -[kpt 8 5 2] -1.3975 [1.000] -0.4471 [1.000] -0.3168 [1.000] 11.7811 [1.000] 14.1859 [1.000] -[kpt 8 5 3] 23.1326 [0.000] 25.7608 [0.000] 28.6814 [0.000] 30.1228 [0.000] 33.6369 [0.000] -[kpt 8 5 4] 34.0356 [0.000] 37.2450 [0.000] 39.3000 [0.000] 39.9645 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 8 5 0] -102.2914 [1.000] -67.3122 [1.000] -67.2988 [1.000] -67.2964 [1.000] -30.9700 [1.000] -[kpt 8 5 1] -12.4543 [1.000] -12.3681 [1.000] -12.3598 [1.000] -12.3027 [1.000] -12.2961 [1.000] -[kpt 8 5 2] -0.5091 [1.000] 0.5239 [1.000] 0.6646 [1.000] 12.1529 [1.000] 14.4167 [1.000] -[kpt 8 5 3] 23.3939 [0.000] 26.0674 [0.000] 28.9755 [0.000] 30.3220 [0.000] 33.8985 [0.000] -[kpt 8 5 4] 34.2943 [0.000] 37.5709 [0.000] 39.5551 [0.000] 40.3135 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.000000 0.250000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 9 5 0] -103.2334 [1.000] -68.2280 [1.000] -68.2280 [1.000] -68.2204 [1.000] -32.0069 [1.000] -[kpt 9 5 1] -13.4109 [1.000] -13.3267 [1.000] -13.1943 [1.000] -13.1673 [1.000] -13.1630 [1.000] -[kpt 9 5 2] -0.9447 [1.000] -0.7790 [1.000] -0.3455 [1.000] 9.9144 [1.000] 19.0115 [1.000] -[kpt 9 5 3] 19.4405 [1.000] 26.0006 [0.000] 28.6905 [0.000] 30.2577 [0.000] 33.7299 [0.000] -[kpt 9 5 4] 34.5852 [0.000] 37.6568 [0.000] 39.0896 [0.000] 39.7783 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 9 5 0] -102.2914 [1.000] -67.3046 [1.000] -67.3045 [1.000] -67.2967 [1.000] -30.9775 [1.000] -[kpt 9 5 1] -12.4332 [1.000] -12.3569 [1.000] -12.3443 [1.000] -12.3285 [1.000] -12.3240 [1.000] -[kpt 9 5 2] -0.0264 [1.000] 0.1686 [1.000] 0.6335 [1.000] 10.2350 [1.000] 19.2801 [1.000] -[kpt 9 5 3] 19.7047 [1.000] 26.3041 [0.000] 28.9857 [0.000] 30.4822 [0.000] 34.0225 [0.000] -[kpt 9 5 4] 34.9159 [0.000] 37.8500 [0.000] 39.3657 [0.000] 40.1424 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.000000 0.250000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 10 5 0] -103.2328 [1.000] -68.2330 [1.000] -68.2276 [1.000] -68.2200 [1.000] -31.9935 [1.000] -[kpt 10 5 1] -13.3991 [1.000] -13.2738 [1.000] -13.2116 [1.000] -13.1845 [1.000] -13.1616 [1.000] -[kpt 10 5 2] -1.1719 [1.000] -0.7644 [1.000] -0.3155 [1.000] 11.2156 [1.000] 16.5798 [1.000] -[kpt 10 5 3] 19.9198 [1.000] 26.5149 [0.000] 27.4979 [0.000] 31.1002 [0.000] 33.0226 [0.000] -[kpt 10 5 4] 35.5973 [0.000] 37.2866 [0.000] 37.8377 [0.000] 39.6869 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 10 5 0] -102.2907 [1.000] -67.3097 [1.000] -67.3042 [1.000] -67.2963 [1.000] -30.9634 [1.000] -[kpt 10 5 1] -12.4213 [1.000] -12.3752 [1.000] -12.3467 [1.000] -12.3227 [1.000] -12.2884 [1.000] -[kpt 10 5 2] -0.2635 [1.000] 0.1820 [1.000] 0.6659 [1.000] 11.5476 [1.000] 16.8439 [1.000] -[kpt 10 5 3] 20.1804 [1.000] 26.8311 [0.000] 27.7796 [0.000] 31.3322 [0.000] 33.3068 [0.000] -[kpt 10 5 4] 35.8718 [0.000] 37.5913 [0.000] 38.1531 [0.000] 40.0094 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.000000 0.250000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 11 5 0] -103.2324 [1.000] -68.2350 [1.000] -68.2274 [1.000] -68.2198 [1.000] -31.9879 [1.000] -[kpt 11 5 1] -13.3965 [1.000] -13.2499 [1.000] -13.2189 [1.000] -13.1924 [1.000] -13.1604 [1.000] -[kpt 11 5 2] -1.2830 [1.000] -0.7349 [1.000] -0.3030 [1.000] 12.1589 [1.000] 15.1820 [1.000] -[kpt 11 5 3] 20.2834 [1.000] 26.7299 [0.000] 26.7589 [0.000] 32.4071 [0.000] 32.8856 [0.000] -[kpt 11 5 4] 34.0121 [0.000] 36.4863 [0.000] 39.5538 [0.000] 40.7875 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 11 5 0] -102.2908 [1.000] -67.3118 [1.000] -67.3040 [1.000] -67.2961 [1.000] -30.9576 [1.000] -[kpt 11 5 1] -12.4178 [1.000] -12.3830 [1.000] -12.3550 [1.000] -12.3213 [1.000] -12.2633 [1.000] -[kpt 11 5 2] -0.3808 [1.000] 0.2144 [1.000] 0.6794 [1.000] 12.5069 [1.000] 15.4321 [1.000] -[kpt 11 5 3] 20.5413 [1.000] 27.0361 [0.000] 27.0441 [0.000] 32.6262 [0.000] 33.1660 [0.000] -[kpt 11 5 4] 34.2892 [0.000] 36.8185 [0.000] 39.8768 [0.000] 41.0488 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.000000 0.375000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 12 5 0] -103.2323 [1.000] -68.2326 [1.000] -68.2323 [1.000] -68.2197 [1.000] -31.9812 [1.000] -[kpt 12 5 1] -13.3789 [1.000] -13.2288 [1.000] -13.2265 [1.000] -13.1812 [1.000] -13.1789 [1.000] -[kpt 12 5 2] -1.0910 [1.000] -1.0158 [1.000] -0.2969 [1.000] 12.1418 [1.000] 17.4848 [1.000] -[kpt 12 5 3] 17.5919 [1.000] 25.5078 [0.000] 27.5345 [0.000] 32.2738 [0.000] 32.6939 [0.000] -[kpt 12 5 4] 34.7098 [0.000] 36.8820 [0.000] 37.5622 [0.000] 41.4700 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 12 5 0] -102.2903 [1.000] -67.3093 [1.000] -67.3091 [1.000] -67.2960 [1.000] -30.9505 [1.000] -[kpt 12 5 1] -12.3998 [1.000] -12.3907 [1.000] -12.3432 [1.000] -12.3408 [1.000] -12.2406 [1.000] -[kpt 12 5 2] -0.1727 [1.000] -0.0850 [1.000] 0.6860 [1.000] 12.4651 [1.000] 17.7408 [1.000] -[kpt 12 5 3] 17.8671 [1.000] 25.7824 [0.000] 27.8569 [0.000] 32.5605 [0.000] 32.9427 [0.000] -[kpt 12 5 4] 35.0257 [0.000] 37.2092 [0.000] 37.9276 [0.000] 41.8500 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.000000 0.375000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 13 5 0] -103.2324 [1.000] -68.2346 [1.000] -68.2323 [1.000] -68.2194 [1.000] -31.9760 [1.000] -[kpt 13 5 1] -13.3730 [1.000] -13.2324 [1.000] -13.2076 [1.000] -13.1878 [1.000] -13.1784 [1.000] -[kpt 13 5 2] -1.1651 [1.000] -1.0068 [1.000] -0.2892 [1.000] 12.7378 [1.000] 16.4369 [1.000] -[kpt 13 5 3] 18.0666 [1.000] 24.5771 [0.000] 28.1538 [0.000] 32.0759 [0.000] 33.5078 [0.000] -[kpt 13 5 4] 34.0480 [0.000] 35.5298 [0.000] 37.8775 [0.000] 43.1948 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 13 5 0] -102.2903 [1.000] -67.3114 [1.000] -67.3091 [1.000] -67.2957 [1.000] -30.9452 [1.000] -[kpt 13 5 1] -12.3973 [1.000] -12.3931 [1.000] -12.3501 [1.000] -12.3403 [1.000] -12.2182 [1.000] -[kpt 13 5 2] -0.2480 [1.000] -0.0762 [1.000] 0.6943 [1.000] 13.0544 [1.000] 16.7056 [1.000] -[kpt 13 5 3] 18.3344 [1.000] 24.8496 [0.000] 28.4806 [0.000] 32.3595 [0.000] 33.8204 [0.000] -[kpt 13 5 4] 34.2989 [0.000] 35.7775 [0.000] 38.1364 [0.000] 43.8125 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.000000 0.500000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 14 5 0] -103.2322 [1.000] -68.2344 [1.000] -68.2341 [1.000] -68.2194 [1.000] -31.9711 [1.000] -[kpt 14 5 1] -13.3658 [1.000] -13.2379 [1.000] -13.1868 [1.000] -13.1857 [1.000] -13.1857 [1.000] -[kpt 14 5 2] -1.1153 [1.000] -1.1153 [1.000] -0.2834 [1.000] 13.1128 [1.000] 17.1209 [1.000] -[kpt 14 5 3] 17.1211 [1.000] 23.5642 [0.000] 29.3035 [0.000] 31.7553 [0.000] 31.7598 [0.000] -[kpt 14 5 4] 35.0602 [0.000] 36.6095 [0.000] 36.7352 [0.000] 41.9801 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 14 5 0] -102.2902 [1.000] -67.3112 [1.000] -67.3109 [1.000] -67.2956 [1.000] -30.9400 [1.000] -[kpt 14 5 1] -12.4031 [1.000] -12.3856 [1.000] -12.3480 [1.000] -12.3480 [1.000] -12.1960 [1.000] -[kpt 14 5 2] -0.1917 [1.000] -0.1917 [1.000] 0.7005 [1.000] 13.4106 [1.000] 17.3987 [1.000] -[kpt 14 5 3] 17.3989 [1.000] 23.8329 [0.000] 29.6558 [0.000] 32.0216 [0.000] 32.0484 [0.000] -[kpt 14 5 4] 35.3606 [0.000] 36.8055 [0.000] 36.8948 [0.000] 42.6271 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.125000 0.125000 0.125000 - - -------------- SPIN UP --------------- - -[kpt 15 5 0] -103.2342 [1.000] -68.2232 [1.000] -68.2231 [1.000] -68.2230 [1.000] -32.0289 [1.000] -[kpt 15 5 1] -13.4193 [1.000] -13.4193 [1.000] -13.1566 [1.000] -13.1559 [1.000] -13.1559 [1.000] -[kpt 15 5 2] -0.6623 [1.000] -0.5256 [1.000] -0.5256 [1.000] 8.2952 [1.000] 21.5194 [1.000] -[kpt 15 5 3] 21.5195 [1.000] 23.7218 [0.000] 29.3348 [0.000] 29.3371 [0.000] 34.3317 [0.000] -[kpt 15 5 4] 34.3414 [0.000] 38.1948 [0.000] 40.3912 [0.000] 40.4154 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 15 5 0] -102.2922 [1.000] -67.2997 [1.000] -67.2996 [1.000] -67.2994 [1.000] -31.0005 [1.000] -[kpt 15 5 1] -12.4420 [1.000] -12.4420 [1.000] -12.3173 [1.000] -12.3165 [1.000] -12.3165 [1.000] -[kpt 15 5 2] 0.2776 [1.000] 0.4401 [1.000] 0.4401 [1.000] 8.5888 [1.000] 21.7789 [1.000] -[kpt 15 5 3] 21.7789 [1.000] 24.0339 [0.000] 29.6247 [0.000] 29.6261 [0.000] 34.5880 [0.000] -[kpt 15 5 4] 34.5905 [0.000] 38.5860 [0.000] 40.8038 [0.000] 40.8244 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.125000 0.125000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 16 5 0] -103.2337 [1.000] -68.2282 [1.000] -68.2229 [1.000] -68.2227 [1.000] -32.0148 [1.000] -[kpt 16 5 1] -13.4162 [1.000] -13.3584 [1.000] -13.1779 [1.000] -13.1741 [1.000] -13.1539 [1.000] -[kpt 16 5 2] -0.9351 [1.000] -0.5366 [1.000] -0.4732 [1.000] 9.3129 [1.000] 18.8170 [1.000] -[kpt 16 5 3] 21.8452 [1.000] 23.8906 [0.000] 29.3166 [0.000] 32.3138 [0.000] 32.5740 [0.000] -[kpt 16 5 4] 33.2824 [0.000] 38.0291 [0.000] 38.7852 [0.000] 41.2036 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 16 5 0] -102.2917 [1.000] -67.3048 [1.000] -67.2993 [1.000] -67.2992 [1.000] -30.9858 [1.000] -[kpt 16 5 1] -12.4387 [1.000] -12.3781 [1.000] -12.3397 [1.000] -12.3356 [1.000] -12.3144 [1.000] -[kpt 16 5 2] -0.0143 [1.000] 0.4254 [1.000] 0.4970 [1.000] 9.6258 [1.000] 19.0853 [1.000] -[kpt 16 5 3] 22.0998 [1.000] 24.1980 [0.000] 29.6149 [0.000] 32.6238 [0.000] 32.7960 [0.000] -[kpt 16 5 4] 33.5360 [0.000] 38.3579 [0.000] 39.0934 [0.000] 41.6345 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.125000 0.125000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 17 5 0] -103.2331 [1.000] -68.2332 [1.000] -68.2224 [1.000] -68.2223 [1.000] -32.0007 [1.000] -[kpt 17 5 1] -13.4129 [1.000] -13.2984 [1.000] -13.1996 [1.000] -13.1916 [1.000] -13.1518 [1.000] -[kpt 17 5 2] -1.2337 [1.000] -0.4916 [1.000] -0.4205 [1.000] 10.7783 [1.000] 16.0965 [1.000] -[kpt 17 5 3] 22.2272 [1.000] 24.5865 [0.000] 28.8933 [0.000] 31.6210 [0.000] 31.9458 [0.000] -[kpt 17 5 4] 35.5756 [0.000] 36.9900 [0.000] 37.5629 [0.000] 41.0078 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 17 5 0] -102.2911 [1.000] -67.3100 [1.000] -67.2988 [1.000] -67.2987 [1.000] -30.9710 [1.000] -[kpt 17 5 1] -12.4351 [1.000] -12.3626 [1.000] -12.3543 [1.000] -12.3157 [1.000] -12.3109 [1.000] -[kpt 17 5 2] -0.3327 [1.000] 0.4741 [1.000] 0.5542 [1.000] 11.1108 [1.000] 16.3610 [1.000] -[kpt 17 5 3] 22.4753 [1.000] 24.8970 [0.000] 29.1901 [0.000] 31.8876 [0.000] 32.1556 [0.000] -[kpt 17 5 4] 35.8931 [0.000] 37.2776 [0.000] 37.8889 [0.000] 41.4648 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.125000 0.125000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 18 5 0] -103.2332 [1.000] -68.2352 [1.000] -68.2223 [1.000] -68.2221 [1.000] -31.9948 [1.000] -[kpt 18 5 1] -13.4119 [1.000] -13.2733 [1.000] -13.2086 [1.000] -13.1989 [1.000] -13.1508 [1.000] -[kpt 18 5 2] -1.3515 [1.000] -0.4714 [1.000] -0.3986 [1.000] 11.9182 [1.000] 14.5232 [1.000] -[kpt 18 5 3] 22.4089 [1.000] 24.9700 [0.000] 28.5931 [0.000] 31.0672 [0.000] 31.9263 [0.000] -[kpt 18 5 4] 36.3994 [0.000] 37.2686 [0.000] 38.1726 [0.000] 39.3933 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 18 5 0] -102.2907 [1.000] -67.3120 [1.000] -67.2986 [1.000] -67.2985 [1.000] -30.9647 [1.000] -[kpt 18 5 1] -12.4340 [1.000] -12.3722 [1.000] -12.3619 [1.000] -12.3114 [1.000] -12.2877 [1.000] -[kpt 18 5 2] -0.4578 [1.000] 0.4962 [1.000] 0.5781 [1.000] 12.2821 [1.000] 14.7607 [1.000] -[kpt 18 5 3] 22.6533 [1.000] 25.2829 [0.000] 28.8856 [0.000] 31.3172 [0.000] 32.1312 [0.000] -[kpt 18 5 4] 36.6772 [0.000] 37.5985 [0.000] 38.4967 [0.000] 39.6826 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.125000 0.250000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 19 5 0] -103.2331 [1.000] -68.2279 [1.000] -68.2276 [1.000] -68.2225 [1.000] -32.0016 [1.000] -[kpt 19 5 1] -13.3851 [1.000] -13.3256 [1.000] -13.1949 [1.000] -13.1734 [1.000] -13.1731 [1.000] -[kpt 19 5 2] -0.9241 [1.000] -0.7499 [1.000] -0.4559 [1.000] 10.1842 [1.000] 19.0677 [1.000] -[kpt 19 5 3] 19.6081 [1.000] 23.8984 [0.000] 29.2485 [0.000] 31.8440 [0.000] 32.3924 [0.000] -[kpt 19 5 4] 35.3818 [0.000] 35.9244 [0.000] 41.2386 [0.000] 41.3571 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 19 5 0] -102.2911 [1.000] -67.3045 [1.000] -67.3042 [1.000] -67.2989 [1.000] -30.9719 [1.000] -[kpt 19 5 1] -12.4061 [1.000] -12.3574 [1.000] -12.3443 [1.000] -12.3350 [1.000] -12.3335 [1.000] -[kpt 19 5 2] -0.0036 [1.000] 0.2005 [1.000] 0.5153 [1.000] 10.5060 [1.000] 19.3315 [1.000] -[kpt 19 5 3] 19.8691 [1.000] 24.1996 [0.000] 29.5424 [0.000] 32.1259 [0.000] 32.6403 [0.000] -[kpt 19 5 4] 35.6565 [0.000] 36.2296 [0.000] 41.4681 [0.000] 41.8136 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.125000 0.250000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 20 5 0] -103.2326 [1.000] -68.2328 [1.000] -68.2274 [1.000] -68.2220 [1.000] -31.9883 [1.000] -[kpt 20 5 1] -13.3750 [1.000] -13.2715 [1.000] -13.2141 [1.000] -13.1915 [1.000] -13.1712 [1.000] -[kpt 20 5 2] -1.1333 [1.000] -0.7435 [1.000] -0.4155 [1.000] 11.4331 [1.000] 16.7703 [1.000] -[kpt 20 5 3] 19.9035 [1.000] 24.7055 [0.000] 27.7739 [0.000] 30.8599 [0.000] 33.5507 [0.000] -[kpt 20 5 4] 34.6300 [0.000] 38.1413 [0.000] 38.2194 [0.000] 42.0746 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 20 5 0] -102.2906 [1.000] -67.3096 [1.000] -67.3040 [1.000] -67.2984 [1.000] -30.9580 [1.000] -[kpt 20 5 1] -12.3956 [1.000] -12.3775 [1.000] -12.3542 [1.000] -12.3329 [1.000] -12.2857 [1.000] -[kpt 20 5 2] -0.2207 [1.000] 0.2049 [1.000] 0.5593 [1.000] 11.7626 [1.000] 17.0334 [1.000] -[kpt 20 5 3] 20.1559 [1.000] 25.0115 [0.000] 28.0566 [0.000] 31.1322 [0.000] 33.7962 [0.000] -[kpt 20 5 4] 34.9304 [0.000] 38.4389 [0.000] 38.5380 [0.000] 42.5162 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.125000 0.250000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 21 5 0] -103.2327 [1.000] -68.2348 [1.000] -68.2272 [1.000] -68.2219 [1.000] -31.9828 [1.000] -[kpt 21 5 1] -13.3723 [1.000] -13.2470 [1.000] -13.2221 [1.000] -13.1989 [1.000] -13.1701 [1.000] -[kpt 21 5 2] -1.2384 [1.000] -0.7172 [1.000] -0.3982 [1.000] 12.3321 [1.000] 15.4190 [1.000] -[kpt 21 5 3] 20.1638 [1.000] 25.2998 [0.000] 27.0262 [0.000] 30.2241 [0.000] 34.2053 [0.000] -[kpt 21 5 4] 34.5333 [0.000] 37.0539 [0.000] 40.4665 [0.000] 41.4796 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 21 5 0] -102.2906 [1.000] -67.3116 [1.000] -67.3038 [1.000] -67.2982 [1.000] -30.9522 [1.000] -[kpt 21 5 1] -12.3923 [1.000] -12.3864 [1.000] -12.3619 [1.000] -12.3318 [1.000] -12.2600 [1.000] -[kpt 21 5 2] -0.3312 [1.000] 0.2335 [1.000] 0.5781 [1.000] 12.6743 [1.000] 15.6709 [1.000] -[kpt 21 5 3] 20.4109 [1.000] 25.6169 [0.000] 27.3031 [0.000] 30.4965 [0.000] 34.4952 [0.000] -[kpt 21 5 4] 34.7738 [0.000] 37.4013 [0.000] 40.8013 [0.000] 41.9162 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.125000 0.375000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 22 5 0] -103.2324 [1.000] -68.2324 [1.000] -68.2322 [1.000] -68.2217 [1.000] -31.9758 [1.000] -[kpt 22 5 1] -13.3525 [1.000] -13.2295 [1.000] -13.2284 [1.000] -13.1903 [1.000] -13.1902 [1.000] -[kpt 22 5 2] -1.0553 [1.000] -0.9777 [1.000] -0.3877 [1.000] 12.3575 [1.000] 17.5896 [1.000] -[kpt 22 5 3] 17.6391 [1.000] 25.3190 [0.000] 26.1756 [0.000] 30.8785 [0.000] 32.3263 [0.000] -[kpt 22 5 4] 35.0631 [0.000] 39.4362 [0.000] 40.2622 [0.000] 41.8374 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 22 5 0] -102.2904 [1.000] -67.3092 [1.000] -67.3091 [1.000] -67.2981 [1.000] -30.9450 [1.000] -[kpt 22 5 1] -12.3948 [1.000] -12.3713 [1.000] -12.3531 [1.000] -12.3524 [1.000] -12.2400 [1.000] -[kpt 22 5 2] -0.1331 [1.000] -0.0432 [1.000] 0.5895 [1.000] 12.6773 [1.000] 17.8574 [1.000] -[kpt 22 5 3] 17.8924 [1.000] 25.6106 [0.000] 26.4825 [0.000] 31.1395 [0.000] 32.6258 [0.000] -[kpt 22 5 4] 35.3322 [0.000] 39.4552 [0.000] 40.6927 [0.000] 42.1804 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.125000 0.375000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 23 5 0] -103.2321 [1.000] -68.2344 [1.000] -68.2321 [1.000] -68.2215 [1.000] -31.9706 [1.000] -[kpt 23 5 1] -13.3466 [1.000] -13.2364 [1.000] -13.2069 [1.000] -13.1980 [1.000] -13.1895 [1.000] -[kpt 23 5 2] -1.1222 [1.000] -0.9711 [1.000] -0.3757 [1.000] 12.9672 [1.000] 16.5200 [1.000] -[kpt 23 5 3] 18.0485 [1.000] 24.9456 [0.000] 26.3232 [0.000] 30.4354 [0.000] 31.7705 [0.000] -[kpt 23 5 4] 36.3943 [0.000] 37.7389 [0.000] 40.6044 [0.000] 42.6486 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 23 5 0] -102.2901 [1.000] -67.3112 [1.000] -67.3089 [1.000] -67.2979 [1.000] -30.9395 [1.000] -[kpt 23 5 1] -12.4015 [1.000] -12.3654 [1.000] -12.3610 [1.000] -12.3523 [1.000] -12.2175 [1.000] -[kpt 23 5 2] -0.2007 [1.000] -0.0370 [1.000] 0.6025 [1.000] 13.2807 [1.000] 16.7844 [1.000] -[kpt 23 5 3] 18.3078 [1.000] 25.2180 [0.000] 26.6497 [0.000] 30.7047 [0.000] 32.0540 [0.000] -[kpt 23 5 4] 36.6430 [0.000] 38.0228 [0.000] 40.8699 [0.000] 43.0590 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.125000 0.500000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 24 5 0] -103.2320 [1.000] -68.2342 [1.000] -68.2340 [1.000] -68.2213 [1.000] -31.9657 [1.000] -[kpt 24 5 1] -13.3390 [1.000] -13.2419 [1.000] -13.1977 [1.000] -13.1974 [1.000] -13.1859 [1.000] -[kpt 24 5 2] -1.0732 [1.000] -1.0731 [1.000] -0.3658 [1.000] 13.3880 [1.000] 17.0954 [1.000] -[kpt 24 5 3] 17.0956 [1.000] 23.9986 [0.000] 27.0702 [0.000] 30.4944 [0.000] 30.5248 [0.000] -[kpt 24 5 4] 37.8282 [0.000] 38.5778 [0.000] 39.2641 [0.000] 41.4526 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 24 5 0] -102.2899 [1.000] -67.3111 [1.000] -67.3108 [1.000] -67.2977 [1.000] -30.9343 [1.000] -[kpt 24 5 1] -12.4074 [1.000] -12.3608 [1.000] -12.3607 [1.000] -12.3573 [1.000] -12.1958 [1.000] -[kpt 24 5 2] -0.1454 [1.000] -0.1454 [1.000] 0.6131 [1.000] 13.6839 [1.000] 17.3649 [1.000] -[kpt 24 5 3] 17.3652 [1.000] 24.2703 [0.000] 27.3636 [0.000] 30.7421 [0.000] 30.7742 [0.000] -[kpt 24 5 4] 38.1228 [0.000] 38.8022 [0.000] 38.8387 [0.000] 41.9497 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.250000 0.250000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 25 5 0] -103.2324 [1.000] -68.2275 [1.000] -68.2274 [1.000] -68.2274 [1.000] -31.9887 [1.000] -[kpt 25 5 1] -13.3232 [1.000] -13.3231 [1.000] -13.1977 [1.000] -13.1977 [1.000] -13.1863 [1.000] -[kpt 25 5 2] -0.9046 [1.000] -0.6793 [1.000] -0.6793 [1.000] 10.9480 [1.000] 19.2096 [1.000] -[kpt 25 5 3] 19.2096 [1.000] 22.1614 [1.000] 29.6424 [0.000] 29.7250 [0.000] 32.7483 [0.000] -[kpt 25 5 4] 36.1079 [0.000] 36.1399 [0.000] 40.7511 [0.000] 42.2773 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 25 5 0] -102.2904 [1.000] -67.3041 [1.000] -67.3040 [1.000] -67.3040 [1.000] -30.9583 [1.000] -[kpt 25 5 1] -12.3620 [1.000] -12.3620 [1.000] -12.3486 [1.000] -12.3393 [1.000] -12.3392 [1.000] -[kpt 25 5 2] 0.0191 [1.000] 0.2778 [1.000] 0.2778 [1.000] 11.2702 [1.000] 19.4606 [1.000] -[kpt 25 5 3] 19.4606 [1.000] 22.4779 [1.000] 29.9202 [0.000] 29.9929 [0.000] 33.0641 [0.000] -[kpt 25 5 4] 36.3661 [0.000] 36.4001 [0.000] 41.2347 [0.000] 42.7560 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.250000 0.250000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 26 5 0] -103.2320 [1.000] -68.2324 [1.000] -68.2271 [1.000] -68.2269 [1.000] -31.9757 [1.000] -[kpt 26 5 1] -13.3207 [1.000] -13.2609 [1.000] -13.2220 [1.000] -13.2071 [1.000] -13.1925 [1.000] -[kpt 26 5 2] -1.0405 [1.000] -0.7312 [1.000] -0.6080 [1.000] 12.0605 [1.000] 17.2338 [1.000] -[kpt 26 5 3] 19.3623 [1.000] 22.8997 [0.996] 28.2648 [0.000] 28.7504 [0.000] 31.5558 [0.000] -[kpt 26 5 4] 37.1268 [0.000] 39.1345 [0.000] 41.2904 [0.000] 41.5727 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 26 5 0] -102.2900 [1.000] -67.3092 [1.000] -67.3037 [1.000] -67.3034 [1.000] -30.9448 [1.000] -[kpt 26 5 1] -12.3868 [1.000] -12.3708 [1.000] -12.3555 [1.000] -12.3374 [1.000] -12.2741 [1.000] -[kpt 26 5 2] -0.1176 [1.000] 0.2186 [1.000] 0.3559 [1.000] 12.3819 [1.000] 17.4912 [1.000] -[kpt 26 5 3] 19.5980 [1.000] 23.2220 [0.000] 28.5426 [0.000] 29.0218 [0.000] 31.8463 [0.000] -[kpt 26 5 4] 37.3694 [0.000] 39.4713 [0.000] 41.6998 [0.000] 41.9418 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.250000 0.250000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 27 5 0] -103.2322 [1.000] -68.2344 [1.000] -68.2269 [1.000] -68.2267 [1.000] -31.9703 [1.000] -[kpt 27 5 1] -13.3195 [1.000] -13.2349 [1.000] -13.2324 [1.000] -13.2125 [1.000] -13.1931 [1.000] -[kpt 27 5 2] -1.1291 [1.000] -0.7162 [1.000] -0.5783 [1.000] 12.8484 [1.000] 16.0256 [1.000] -[kpt 27 5 3] 19.4294 [1.000] 23.7615 [0.000] 27.5971 [0.000] 27.7865 [0.000] 31.5781 [0.000] -[kpt 27 5 4] 37.9243 [0.000] 40.4673 [0.000] 40.5057 [0.000] 42.0985 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 27 5 0] -102.2901 [1.000] -67.3112 [1.000] -67.3035 [1.000] -67.3033 [1.000] -30.9392 [1.000] -[kpt 27 5 1] -12.3973 [1.000] -12.3763 [1.000] -12.3565 [1.000] -12.3365 [1.000] -12.2467 [1.000] -[kpt 27 5 2] -0.2096 [1.000] 0.2344 [1.000] 0.3885 [1.000] 13.1744 [1.000] 16.2792 [1.000] -[kpt 27 5 3] 19.6579 [1.000] 24.0939 [0.000] 27.8576 [0.000] 28.0661 [0.000] 31.8579 [0.000] -[kpt 27 5 4] 38.1284 [0.000] 40.8514 [0.000] 40.9014 [0.000] 42.4584 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.250000 0.375000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 28 5 0] -103.2319 [1.000] -68.2321 [1.000] -68.2319 [1.000] -68.2267 [1.000] -31.9630 [1.000] -[kpt 28 5 1] -13.2890 [1.000] -13.2376 [1.000] -13.2278 [1.000] -13.2168 [1.000] -13.2114 [1.000] -[kpt 28 5 2] -0.9691 [1.000] -0.8852 [1.000] -0.5994 [1.000] 12.9928 [1.000] 17.5789 [1.000] -[kpt 28 5 3] 17.8938 [1.000] 22.9773 [0.004] 26.7437 [0.000] 29.0179 [0.000] 29.5630 [0.000] -[kpt 28 5 4] 38.9565 [0.000] 40.8551 [0.000] 42.4451 [0.000] 43.8727 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 28 5 0] -102.2898 [1.000] -67.3088 [1.000] -67.3087 [1.000] -67.3033 [1.000] -30.9316 [1.000] -[kpt 28 5 1] -12.4031 [1.000] -12.3824 [1.000] -12.3752 [1.000] -12.3040 [1.000] -12.2382 [1.000] -[kpt 28 5 2] -0.0375 [1.000] 0.0586 [1.000] 0.3650 [1.000] 13.3024 [1.000] 17.8280 [1.000] -[kpt 28 5 3] 18.1344 [1.000] 23.3025 [0.000] 27.0239 [0.000] 29.2850 [0.000] 29.8437 [0.000] -[kpt 28 5 4] 39.2777 [0.000] 41.2023 [0.000] 42.8508 [0.000] 44.2130 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.250000 0.375000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 29 5 0] -103.2315 [1.000] -68.2340 [1.000] -68.2318 [1.000] -68.2265 [1.000] -31.9578 [1.000] -[kpt 29 5 1] -13.2834 [1.000] -13.2458 [1.000] -13.2228 [1.000] -13.2174 [1.000] -13.2042 [1.000] -[kpt 29 5 2] -1.0175 [1.000] -0.8854 [1.000] -0.5779 [1.000] 13.6458 [1.000] 16.7072 [1.000] -[kpt 29 5 3] 17.9429 [1.000] 23.5058 [0.000] 25.8727 [0.000] 28.4603 [0.000] 29.5785 [0.000] -[kpt 29 5 4] 39.8624 [0.000] 40.7393 [0.000] 42.6957 [0.000] 44.9574 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 29 5 0] -102.2895 [1.000] -67.3108 [1.000] -67.3085 [1.000] -67.3031 [1.000] -30.9261 [1.000] -[kpt 29 5 1] -12.4115 [1.000] -12.3873 [1.000] -12.3811 [1.000] -12.2983 [1.000] -12.2149 [1.000] -[kpt 29 5 2] -0.0849 [1.000] 0.0574 [1.000] 0.3886 [1.000] 13.9497 [1.000] 16.9584 [1.000] -[kpt 29 5 3] 18.1800 [1.000] 23.8398 [0.000] 26.1452 [0.000] 28.7297 [0.000] 29.8473 [0.000] -[kpt 29 5 4] 40.2935 [0.000] 40.9791 [0.000] 43.0388 [0.000] 45.4409 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.250000 0.500000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 30 5 0] -103.2314 [1.000] -68.2339 [1.000] -68.2337 [1.000] -68.2264 [1.000] -31.9526 [1.000] -[kpt 30 5 1] -13.2752 [1.000] -13.2516 [1.000] -13.2264 [1.000] -13.2262 [1.000] -13.1853 [1.000] -[kpt 30 5 2] -0.9705 [1.000] -0.9705 [1.000] -0.5599 [1.000] 14.2153 [1.000] 17.0256 [1.000] -[kpt 30 5 3] 17.0258 [1.000] 23.6213 [0.000] 25.1891 [0.000] 28.7768 [0.000] 28.8192 [0.000] -[kpt 30 5 4] 39.8191 [0.000] 42.2983 [0.000] 42.5910 [0.000] 45.4306 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 30 5 0] -102.2893 [1.000] -67.3106 [1.000] -67.3106 [1.000] -67.3029 [1.000] -30.9207 [1.000] -[kpt 30 5 1] -12.4177 [1.000] -12.3911 [1.000] -12.3909 [1.000] -12.2896 [1.000] -12.1946 [1.000] -[kpt 30 5 2] -0.0322 [1.000] -0.0322 [1.000] 0.4081 [1.000] 14.5052 [1.000] 17.2740 [1.000] -[kpt 30 5 3] 17.2742 [1.000] 23.9555 [0.000] 25.4642 [0.000] 29.0404 [0.000] 29.0831 [0.000] -[kpt 30 5 4] 40.2152 [0.000] 42.5832 [0.000] 42.8823 [0.000] 46.1047 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.375000 0.375000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 31 5 0] -103.2313 [1.000] -68.2317 [1.000] -68.2317 [1.000] -68.2316 [1.000] -31.9501 [1.000] -[kpt 31 5 1] -13.2455 [1.000] -13.2455 [1.000] -13.2331 [1.000] -13.2247 [1.000] -13.2245 [1.000] -[kpt 31 5 2] -0.8930 [1.000] -0.7915 [1.000] -0.7915 [1.000] 13.9690 [1.000] 17.5595 [1.000] -[kpt 31 5 3] 17.5598 [1.000] 21.5283 [1.000] 27.4423 [0.000] 27.7836 [0.000] 27.8445 [0.000] -[kpt 31 5 4] 39.0911 [0.000] 43.4564 [0.000] 43.6439 [0.000] 45.1426 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 31 5 0] -102.2892 [1.000] -67.3085 [1.000] -67.3084 [1.000] -67.3083 [1.000] -30.9181 [1.000] -[kpt 31 5 1] -12.4110 [1.000] -12.4109 [1.000] -12.3982 [1.000] -12.2366 [1.000] -12.2364 [1.000] -[kpt 31 5 2] 0.0479 [1.000] 0.1619 [1.000] 0.1619 [1.000] 14.2646 [1.000] 17.7878 [1.000] -[kpt 31 5 3] 17.7881 [1.000] 21.8770 [1.000] 27.7150 [0.000] 28.0552 [0.000] 28.1148 [0.000] -[kpt 31 5 4] 39.4737 [0.000] 43.8347 [0.000] 44.0461 [0.000] 45.7471 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 32]: 0.375000 0.375000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 32 5 0] -103.2311 [1.000] -68.2336 [1.000] -68.2315 [1.000] -68.2314 [1.000] -31.9448 [1.000] -[kpt 32 5 1] -13.2562 [1.000] -13.2462 [1.000] -13.2438 [1.000] -13.2240 [1.000] -13.1981 [1.000] -[kpt 32 5 2] -0.9111 [1.000] -0.8189 [1.000] -0.7524 [1.000] 14.7047 [1.000] 16.8779 [1.000] -[kpt 32 5 3] 17.5494 [1.000] 21.3066 [1.000] 26.7650 [0.000] 27.3835 [0.000] 28.1697 [0.000] -[kpt 32 5 4] 38.5402 [0.000] 44.7515 [0.000] 45.5283 [0.000] 46.3938 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 32 5 0] -102.2890 [1.000] -67.3104 [1.000] -67.3083 [1.000] -67.3081 [1.000] -30.9125 [1.000] -[kpt 32 5 1] -12.4226 [1.000] -12.4121 [1.000] -12.4094 [1.000] -12.2355 [1.000] -12.2082 [1.000] -[kpt 32 5 2] 0.0332 [1.000] 0.1310 [1.000] 0.2051 [1.000] 14.9924 [1.000] 17.1117 [1.000] -[kpt 32 5 3] 17.7684 [1.000] 21.6551 [1.000] 27.0326 [0.000] 27.6579 [0.000] 28.4376 [0.000] -[kpt 32 5 4] 38.9194 [0.000] 45.3277 [0.000] 46.3713 [0.000] 46.7276 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 33]: 0.375000 0.500000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 33 5 0] -103.2309 [1.000] -68.2335 [1.000] -68.2334 [1.000] -68.2313 [1.000] -31.9392 [1.000] -[kpt 33 5 1] -13.2619 [1.000] -13.2549 [1.000] -13.2546 [1.000] -13.2106 [1.000] -13.1841 [1.000] -[kpt 33 5 2] -0.8664 [1.000] -0.8664 [1.000] -0.7472 [1.000] 15.5761 [1.000] 16.9440 [1.000] -[kpt 33 5 3] 16.9441 [1.000] 20.5215 [1.000] 26.5943 [0.000] 27.6554 [0.000] 27.7236 [0.000] -[kpt 33 5 4] 37.8296 [0.000] 45.6108 [0.000] 45.7871 [0.000] 45.9302 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 33 5 0] -102.2888 [1.000] -67.3103 [1.000] -67.3102 [1.000] -67.3081 [1.000] -30.9068 [1.000] -[kpt 33 5 1] -12.4287 [1.000] -12.4213 [1.000] -12.4209 [1.000] -12.2214 [1.000] -12.1933 [1.000] -[kpt 33 5 2] 0.0828 [1.000] 0.0828 [1.000] 0.2107 [1.000] 15.8499 [1.000] 17.1694 [1.000] -[kpt 33 5 3] 17.1696 [1.000] 20.8667 [1.000] 26.8686 [0.000] 27.9251 [0.000] 27.9881 [0.000] -[kpt 33 5 4] 38.1917 [0.000] 46.1173 [0.000] 46.6090 [0.000] 46.8148 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 34]: 0.500000 0.500000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 34 5 0] -103.2307 [1.000] -68.2333 [1.000] -68.2332 [1.000] -68.2332 [1.000] -31.9338 [1.000] -[kpt 34 5 1] -13.2663 [1.000] -13.2662 [1.000] -13.2660 [1.000] -13.1839 [1.000] -13.1839 [1.000] -[kpt 34 5 2] -0.8228 [1.000] -0.8228 [1.000] -0.8228 [1.000] 16.9065 [1.000] 16.9065 [1.000] -[kpt 34 5 3] 16.9068 [1.000] 18.6056 [1.000] 27.2743 [0.000] 27.3273 [0.000] 27.3517 [0.000] -[kpt 34 5 4] 36.8850 [0.000] 46.1244 [0.000] 46.1482 [0.000] 46.7330 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 34 5 0] -102.2886 [1.000] -67.3101 [1.000] -67.3100 [1.000] -67.3100 [1.000] -30.9010 [1.000] -[kpt 34 5 1] -12.4334 [1.000] -12.4334 [1.000] -12.4330 [1.000] -12.1931 [1.000] -12.1931 [1.000] -[kpt 34 5 2] 0.1310 [1.000] 0.1310 [1.000] 0.1311 [1.000] 17.1219 [1.000] 17.1220 [1.000] -[kpt 34 5 3] 17.1222 [1.000] 19.0068 [1.000] 27.5474 [0.000] 27.5965 [0.000] 27.6167 [0.000] -[kpt 34 5 4] 37.2617 [0.000] 47.0221 [0.000] 47.0800 [0.000] 47.3516 [0.000] - - - -Total charge in supercell = 31.99995987 - quench: [md: 0/100 scf: 5/200 step time: 2.84 scf time: 11.15 secs RMS[dV]: 9.70e-01 ] - - -average potential = -1.15e-16 -Davidson converged in 4 steps -Davidson converged in 5 steps -Davidson converged in 5 steps -Davidson converged in 5 steps -Davidson converged in 5 steps -Davidson converged in 5 steps -Davidson converged in 5 steps -Davidson converged in 5 steps -Davidson converged in 7 steps -Davidson converged in 5 steps -Davidson converged in 5 steps -Davidson converged in 6 steps -Davidson converged in 6 steps -Davidson converged in 6 steps -Davidson converged in 6 steps -Davidson converged in 5 steps -Davidson converged in 5 steps -Davidson converged in 5 steps - -FERMI ENERGY = 20.61989109 eV -@@ EIGENVALUE SUM = -13.953330 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -68.705809 Ha -@@ VXC = -35.487427 Ha -@@ EXC = -29.502706 Ha -@@ TOTAL ENERGY = -250.665210 Ha -@@ estimated error = 4.48e+01 Ha -@@ TOTAL MAGNETIZATION = 1.42411707 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 1.42411733 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 6/200 step time: 2.68 scf time: 13.84 secs RMS[dV]: 1.58e+00 ] - - -average potential = 4.35e-16 -Davidson converged in 2 steps -Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 3 steps -Davidson converged in 2 steps - -FERMI ENERGY = 20.16175324 eV -@@ EIGENVALUE SUM = -14.122059 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -68.396086 Ha -@@ VXC = -35.431453 Ha -@@ EXC = -29.457469 Ha -@@ TOTAL ENERGY = -250.534953 Ha -@@ estimated error = 4.62e+00 Ha -@@ TOTAL MAGNETIZATION = 1.42682234 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 1.42682770 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 7/200 step time: 1.20 scf time: 15.04 secs RMS[dV]: 6.53e-01 ] - - -average potential = 6.46e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps - -FERMI ENERGY = 20.15108354 eV -@@ EIGENVALUE SUM = -14.807942 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -67.836138 Ha -@@ VXC = -35.329973 Ha -@@ EXC = -29.373849 Ha -@@ TOTAL ENERGY = -250.678748 Ha -@@ estimated error = 3.01e+00 Ha -@@ TOTAL MAGNETIZATION = 1.71139348 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 1.71151256 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 8/200 step time: 1.27 scf time: 16.31 secs RMS[dV]: 5.43e-01 ] - - -average potential = 1.05e-16 -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps - -FERMI ENERGY = 19.02565887 eV -@@ EIGENVALUE SUM = -15.261371 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -67.030813 Ha -@@ VXC = -35.187440 Ha -@@ EXC = -29.253139 Ha -@@ TOTAL ENERGY = -250.348675 Ha -@@ estimated error = 5.24e+00 Ha -@@ TOTAL MAGNETIZATION = 2.13372981 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 2.13521342 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 9/200 step time: 1.56 scf time: 17.86 secs RMS[dV]: 6.72e-01 ] - - -average potential = 5.36e-17 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps - -FERMI ENERGY = 18.66115261 eV -@@ EIGENVALUE SUM = -15.996516 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.323974 Ha -@@ VXC = -35.073610 Ha -@@ EXC = -29.153542 Ha -@@ TOTAL ENERGY = -250.391213 Ha -@@ estimated error = 1.85e-01 Ha -@@ TOTAL MAGNETIZATION = 2.71341796 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 2.72293272 Bohr mag/cell -Charge density mixing: Broyden -WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 4 files = 8.4 Mb -WriteData: writing took 0.1 seconds, writing speed 72.666 Mbps -WriteRestart: writing took 0.1 seconds - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 - - -------------- SPIN UP --------------- - -[kpt 0 10 0] -70.3130 [1.000] -68.3922 [1.000] -36.3207 [1.000] -36.3207 [1.000] -36.3207 [1.000] -[kpt 0 10 1] -34.4439 [1.000] -34.4439 [1.000] -34.4439 [1.000] 9.5868 [1.000] 13.4703 [1.000] -[kpt 0 10 2] 13.4703 [1.000] 16.0087 [1.000] 16.0087 [1.000] 16.0087 [1.000] 17.6652 [1.000] -[kpt 0 10 3] 17.6652 [1.000] 19.0015 [0.000] 19.0015 [0.000] 19.0015 [0.000] 27.9378 [0.000] -[kpt 0 10 4] 27.9378 [0.000] 27.9378 [0.000] 33.8854 [0.000] 33.8857 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 0 10 0] -68.9308 [1.000] -66.5930 [1.000] -34.9721 [1.000] -34.9721 [1.000] -34.9721 [1.000] -[kpt 0 10 1] -32.6898 [1.000] -32.6898 [1.000] -32.6898 [1.000] 9.8481 [1.000] 14.6382 [1.000] -[kpt 0 10 2] 14.6382 [1.000] 17.0329 [1.000] 17.0329 [1.000] 17.0329 [1.000] 19.4394 [0.000] -[kpt 0 10 3] 19.4394 [0.000] 20.3179 [0.000] 20.3179 [0.000] 20.3179 [0.000] 28.2229 [0.000] -[kpt 0 10 4] 28.2229 [0.000] 28.2229 [0.000] 34.7028 [0.000] 34.7029 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.125000 - - -------------- SPIN UP --------------- - -[kpt 1 10 0] -70.3119 [1.000] -68.3919 [1.000] -36.3283 [1.000] -36.3183 [1.000] -36.3183 [1.000] -[kpt 1 10 1] -34.4561 [1.000] -34.4450 [1.000] -34.4450 [1.000] 9.9100 [1.000] 13.6046 [1.000] -[kpt 1 10 2] 13.6048 [1.000] 15.9880 [1.000] 15.9880 [1.000] 16.0828 [1.000] 17.5194 [1.000] -[kpt 1 10 3] 17.7230 [1.000] 18.7326 [0.001] 18.7326 [0.001] 18.9176 [0.000] 26.1000 [0.000] -[kpt 1 10 4] 28.5655 [0.000] 28.5656 [0.000] 33.9646 [0.000] 35.0575 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 1 10 0] -68.9297 [1.000] -66.5927 [1.000] -34.9805 [1.000] -34.9698 [1.000] -34.9698 [1.000] -[kpt 1 10 1] -32.7027 [1.000] -32.6907 [1.000] -32.6907 [1.000] 10.1727 [1.000] 14.7566 [1.000] -[kpt 1 10 2] 14.7836 [1.000] 17.0027 [1.000] 17.0027 [1.000] 17.1083 [1.000] 19.2728 [0.000] -[kpt 1 10 3] 19.4965 [0.000] 20.0084 [0.000] 20.0084 [0.000] 20.2308 [0.000] 26.5684 [0.000] -[kpt 1 10 4] 28.8967 [0.000] 28.8967 [0.000] 34.7627 [0.000] 35.7443 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 2 10 0] -70.3092 [1.000] -68.3909 [1.000] -36.3467 [1.000] -36.3125 [1.000] -36.3125 [1.000] -[kpt 2 10 1] -34.4854 [1.000] -34.4477 [1.000] -34.4477 [1.000] 10.8318 [1.000] 13.9080 [1.000] -[kpt 2 10 2] 13.9838 [1.000] 15.9492 [1.000] 15.9493 [1.000] 16.2826 [1.000] 17.1113 [1.000] -[kpt 2 10 3] 17.8665 [1.000] 18.1507 [1.000] 18.1507 [1.000] 18.6939 [-0.037] 23.0777 [0.000] -[kpt 2 10 4] 30.2189 [0.000] 30.2190 [0.000] 34.2243 [0.000] 36.0180 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 2 10 0] -68.9271 [1.000] -66.5915 [1.000] -35.0007 [1.000] -34.9642 [1.000] -34.9642 [1.000] -[kpt 2 10 1] -32.7337 [1.000] -32.6929 [1.000] -32.6929 [1.000] 11.1039 [1.000] 14.9841 [1.000] -[kpt 2 10 2] 15.1922 [1.000] 16.9390 [1.000] 16.9391 [1.000] 17.3101 [1.000] 18.8102 [0.000] -[kpt 2 10 3] 19.3636 [0.000] 19.3636 [0.000] 19.6058 [0.000] 20.0004 [0.000] 23.8283 [0.000] -[kpt 2 10 4] 30.6286 [0.000] 30.6286 [0.000] 34.9606 [0.000] 36.6164 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.000000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 3 10 0] -70.3066 [1.000] -68.3899 [1.000] -36.3649 [1.000] -36.3066 [1.000] -36.3066 [1.000] -[kpt 3 10 1] -34.5146 [1.000] -34.4504 [1.000] -34.4504 [1.000] 12.1687 [1.000] 14.0604 [1.000] -[kpt 3 10 2] 14.5109 [1.000] 15.9328 [1.000] 15.9328 [1.000] 16.5288 [1.000] 16.5523 [1.000] -[kpt 3 10 3] 17.6248 [1.000] 17.6248 [1.000] 18.0245 [1.000] 18.4239 [1.000] 20.5269 [0.000] -[kpt 3 10 4] 32.5207 [0.000] 32.5207 [0.000] 34.7006 [0.000] 36.6845 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 3 10 0] -68.9244 [1.000] -66.5902 [1.000] -35.0208 [1.000] -34.9586 [1.000] -34.9586 [1.000] -[kpt 3 10 1] -32.7646 [1.000] -32.6950 [1.000] -32.6950 [1.000] 12.4882 [1.000] 14.9090 [1.000] -[kpt 3 10 2] 15.7540 [1.000] 16.8927 [1.000] 16.8927 [1.000] 17.5540 [1.000] 18.1905 [1.000] -[kpt 3 10 3] 18.8060 [0.000] 18.8060 [0.000] 19.5556 [0.000] 19.7277 [0.000] 21.7963 [0.000] -[kpt 3 10 4] 32.9861 [0.000] 32.9861 [0.000] 35.3511 [0.000] 37.2060 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.000000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 4 10 0] -70.3054 [1.000] -68.3894 [1.000] -36.3724 [1.000] -36.3042 [1.000] -36.3042 [1.000] -[kpt 4 10 1] -34.5266 [1.000] -34.4515 [1.000] -34.4515 [1.000] 13.2857 [1.000] 13.6931 [1.000] -[kpt 4 10 2] 14.8499 [1.000] 15.9363 [1.000] 15.9363 [1.000] 16.1996 [1.000] 16.6542 [1.000] -[kpt 4 10 3] 17.4138 [1.000] 17.4138 [1.000] 18.1134 [1.000] 18.2885 [1.000] 19.4286 [0.000] -[kpt 4 10 4] 35.1809 [0.000] 35.1809 [0.000] 35.2279 [0.000] 35.2680 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 4 10 0] -68.9232 [1.000] -66.5897 [1.000] -35.0290 [1.000] -34.9563 [1.000] -34.9563 [1.000] -[kpt 4 10 1] -32.7773 [1.000] -32.6960 [1.000] -32.6960 [1.000] 13.7845 [1.000] 14.1928 [1.000] -[kpt 4 10 2] 16.1010 [1.000] 16.8804 [1.000] 16.8804 [1.000] 17.6752 [1.000] 17.8184 [1.000] -[kpt 4 10 3] 18.5894 [0.999] 18.5894 [0.999] 19.3655 [0.000] 19.5947 [0.000] 21.1970 [0.000] -[kpt 4 10 4] 35.6602 [0.000] 35.6603 [0.000] 35.7215 [0.000] 35.7664 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.125000 0.125000 - - -------------- SPIN UP --------------- - -[kpt 5 10 0] -70.3108 [1.000] -68.3914 [1.000] -36.3305 [1.000] -36.3227 [1.000] -36.3161 [1.000] -[kpt 5 10 1] -34.4611 [1.000] -34.4516 [1.000] -34.4458 [1.000] 10.2243 [1.000] 13.7179 [1.000] -[kpt 5 10 2] 13.7517 [1.000] 15.8497 [1.000] 15.9410 [1.000] 16.2417 [1.000] 17.5219 [1.000] -[kpt 5 10 3] 17.6836 [1.000] 18.3726 [1.000] 18.4690 [1.000] 19.0218 [0.000] 26.2221 [0.000] -[kpt 5 10 4] 27.0719 [0.000] 29.1275 [0.000] 34.5389 [0.000] 36.1559 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 5 10 0] -68.9287 [1.000] -66.5921 [1.000] -34.9823 [1.000] -34.9753 [1.000] -34.9677 [1.000] -[kpt 5 10 1] -32.7073 [1.000] -32.6983 [1.000] -32.6913 [1.000] 10.4890 [1.000] 14.8896 [1.000] -[kpt 5 10 2] 14.9049 [1.000] 16.8616 [1.000] 16.9480 [1.000] 17.2568 [1.000] 19.2648 [0.000] -[kpt 5 10 3] 19.4494 [0.000] 19.6281 [0.000] 19.7088 [0.000] 20.3346 [0.000] 26.7446 [0.000] -[kpt 5 10 4] 27.5681 [0.000] 29.4872 [0.000] 35.2587 [0.000] 36.7476 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.125000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 6 10 0] -70.3083 [1.000] -68.3903 [1.000] -36.3478 [1.000] -36.3213 [1.000] -36.3109 [1.000] -[kpt 6 10 1] -34.4851 [1.000] -34.4554 [1.000] -34.4478 [1.000] 11.1137 [1.000] 13.9933 [1.000] -[kpt 6 10 2] 14.1240 [1.000] 15.7349 [1.000] 15.8416 [1.000] 16.3700 [1.000] 17.2604 [1.000] -[kpt 6 10 3] 17.8027 [1.000] 17.9348 [1.000] 17.9513 [1.000] 18.9204 [0.000] 23.4367 [0.000] -[kpt 6 10 4] 28.1568 [0.000] 30.6555 [0.000] 34.8923 [0.000] 36.8108 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 6 10 0] -68.9261 [1.000] -66.5908 [1.000] -35.0014 [1.000] -34.9739 [1.000] -34.9626 [1.000] -[kpt 6 10 1] -32.7332 [1.000] -32.7017 [1.000] -32.6928 [1.000] 11.3911 [1.000] 15.1019 [1.000] -[kpt 6 10 2] 15.2877 [1.000] 16.7298 [1.000] 16.8322 [1.000] 17.3669 [1.000] 18.9508 [0.000] -[kpt 6 10 3] 19.1240 [0.000] 19.1674 [0.000] 19.5686 [0.000] 20.2243 [0.000] 24.1977 [0.000] -[kpt 6 10 4] 28.7327 [0.000] 31.0709 [0.000] 35.5309 [0.000] 37.2609 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.000000 0.125000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 7 10 0] -70.3057 [1.000] -68.3891 [1.000] -36.3669 [1.000] -36.3182 [1.000] -36.3056 [1.000] -[kpt 7 10 1] -34.5111 [1.000] -34.4572 [1.000] -34.4498 [1.000] 12.3771 [1.000] 14.1180 [1.000] -[kpt 7 10 2] 14.5937 [1.000] 15.7155 [1.000] 15.7595 [1.000] 16.2834 [1.000] 16.8956 [1.000] -[kpt 7 10 3] 17.4974 [1.000] 17.8264 [1.000] 18.0709 [1.000] 18.6558 [0.701] 20.7762 [0.000] -[kpt 7 10 4] 29.9828 [0.000] 32.8523 [0.000] 34.3089 [0.000] 35.4805 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 7 10 0] -68.9235 [1.000] -66.5894 [1.000] -35.0224 [1.000] -34.9706 [1.000] -34.9575 [1.000] -[kpt 7 10 1] -32.7611 [1.000] -32.7029 [1.000] -32.6943 [1.000] 12.7140 [1.000] 14.9877 [1.000] -[kpt 7 10 2] 15.7932 [1.000] 16.6854 [1.000] 16.7612 [1.000] 17.2792 [1.000] 18.4878 [1.000] -[kpt 7 10 3] 18.7251 [0.003] 19.0404 [0.000] 19.6214 [0.000] 19.9508 [0.000] 21.9809 [0.000] -[kpt 7 10 4] 30.5894 [0.000] 33.3134 [0.000] 34.8165 [0.000] 36.0716 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.000000 0.125000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 8 10 0] -70.3047 [1.000] -68.3886 [1.000] -36.3748 [1.000] -36.3168 [1.000] -36.3034 [1.000] -[kpt 8 10 1] -34.5218 [1.000] -34.4579 [1.000] -34.4506 [1.000] 13.4261 [1.000] 13.7224 [1.000] -[kpt 8 10 2] 14.8842 [1.000] 15.7061 [1.000] 15.7505 [1.000] 16.1574 [1.000] 16.7447 [1.000] -[kpt 8 10 3] 17.3533 [1.000] 17.9226 [1.000] 18.3310 [1.000] 18.4632 [1.000] 19.4558 [0.000] -[kpt 8 10 4] 32.0055 [0.000] 32.1150 [0.000] 35.4735 [0.000] 35.4783 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 8 10 0] -68.9224 [1.000] -66.5888 [1.000] -35.0310 [1.000] -34.9692 [1.000] -34.9554 [1.000] -[kpt 8 10 1] -32.7726 [1.000] -32.7034 [1.000] -32.6949 [1.000] 13.9532 [1.000] 14.2636 [1.000] -[kpt 8 10 2] 16.1008 [1.000] 16.6998 [1.000] 16.7348 [1.000] 17.1686 [1.000] 18.2631 [1.000] -[kpt 8 10 3] 18.6054 [0.995] 19.1160 [0.000] 19.5050 [0.000] 19.7644 [0.000] 21.2038 [0.000] -[kpt 8 10 4] 32.5701 [0.000] 32.7284 [0.000] 35.9606 [0.000] 36.0107 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.000000 0.250000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 9 10 0] -70.3060 [1.000] -68.3887 [1.000] -36.3544 [1.000] -36.3389 [1.000] -36.3070 [1.000] -[kpt 9 10 1] -34.4887 [1.000] -34.4698 [1.000] -34.4480 [1.000] 11.8768 [1.000] 14.0652 [1.000] -[kpt 9 10 2] 14.5877 [1.000] 15.4730 [1.000] 15.7208 [1.000] 16.1705 [1.000] 17.4629 [1.000] -[kpt 9 10 3] 17.5907 [1.000] 17.7533 [1.000] 17.9559 [1.000] 19.0820 [0.000] 23.3940 [0.000] -[kpt 9 10 4] 26.1516 [0.000] 31.9072 [0.000] 33.8790 [0.000] 35.2144 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 9 10 0] -68.9238 [1.000] -66.5891 [1.000] -35.0072 [1.000] -34.9932 [1.000] -34.9588 [1.000] -[kpt 9 10 1] -32.7363 [1.000] -32.7184 [1.000] -32.6927 [1.000] 12.1865 [1.000] 15.1491 [1.000] -[kpt 9 10 2] 15.7038 [1.000] 16.4565 [1.000] 16.6861 [1.000] 17.1440 [1.000] 18.7885 [0.000] -[kpt 9 10 3] 19.1452 [0.000] 19.1984 [0.000] 19.4878 [0.000] 20.3895 [0.000] 24.1748 [0.000] -[kpt 9 10 4] 26.9077 [0.000] 32.3387 [0.000] 34.3935 [0.000] 35.8195 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.000000 0.250000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 10 10 0] -70.3038 [1.000] -68.3873 [1.000] -36.3718 [1.000] -36.3456 [1.000] -36.3031 [1.000] -[kpt 10 10 1] -34.5028 [1.000] -34.4734 [1.000] -34.4483 [1.000] 12.8342 [1.000] 13.9714 [1.000] -[kpt 10 10 2] 15.1068 [1.000] 15.3514 [1.000] 15.7728 [1.000] 15.8866 [1.000] 17.3168 [1.000] -[kpt 10 10 3] 17.4824 [1.000] 18.0293 [1.000] 18.2841 [1.000] 18.9989 [0.000] 21.1812 [0.000] -[kpt 10 10 4] 27.0856 [0.000] 31.2222 [0.000] 33.8296 [0.000] 35.5929 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 10 10 0] -68.9214 [1.000] -66.5874 [1.000] -35.0264 [1.000] -34.9991 [1.000] -34.9549 [1.000] -[kpt 10 10 1] -32.7528 [1.000] -32.7216 [1.000] -32.6926 [1.000] 13.2645 [1.000] 14.8873 [1.000] -[kpt 10 10 2] 16.2068 [1.000] 16.3188 [1.000] 16.7429 [1.000] 16.8000 [1.000] 18.6660 [0.316] -[kpt 10 10 3] 19.0415 [0.000] 19.5311 [0.000] 19.6146 [0.000] 20.2988 [0.000] 22.2594 [0.000] -[kpt 10 10 4] 27.8422 [0.000] 31.8368 [0.000] 34.2806 [0.000] 36.0847 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.000000 0.250000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 11 10 0] -70.3028 [1.000] -68.3866 [1.000] -36.3805 [1.000] -36.3469 [1.000] -36.3015 [1.000] -[kpt 11 10 1] -34.5102 [1.000] -34.4732 [1.000] -34.4484 [1.000] 13.5596 [1.000] 13.5958 [1.000] -[kpt 11 10 2] 15.3188 [1.000] 15.3805 [1.000] 15.5352 [1.000] 16.1589 [1.000] 17.3069 [1.000] -[kpt 11 10 3] 17.3728 [1.000] 18.5734 [1.000] 18.6780 [0.005] 18.8059 [0.000] 19.4886 [0.000] -[kpt 11 10 4] 28.9309 [0.000] 28.9413 [0.000] 36.2026 [0.000] 36.2528 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 11 10 0] -68.9205 [1.000] -66.5867 [1.000] -35.0359 [1.000] -35.0000 [1.000] -34.9533 [1.000] -[kpt 11 10 1] -32.7613 [1.000] -32.7211 [1.000] -32.6925 [1.000] 14.2276 [1.000] 14.2702 [1.000] -[kpt 11 10 2] 16.3322 [1.000] 16.4075 [1.000] 16.5136 [1.000] 17.0447 [1.000] 18.6513 [0.847] -[kpt 11 10 3] 18.9633 [0.000] 19.7100 [0.000] 19.8190 [0.000] 20.1055 [0.000] 21.1745 [0.000] -[kpt 11 10 4] 29.6098 [0.000] 29.6526 [0.000] 36.6077 [0.000] 36.6540 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.000000 0.375000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 12 10 0] -70.3018 [1.000] -68.3854 [1.000] -36.3787 [1.000] -36.3710 [1.000] -36.3006 [1.000] -[kpt 12 10 1] -34.4967 [1.000] -34.4874 [1.000] -34.4469 [1.000] 13.1860 [1.000] 13.6856 [1.000] -[kpt 12 10 2] 15.1089 [1.000] 15.3290 [1.000] 15.9083 [1.000] 16.5736 [1.000] 17.6098 [1.000] -[kpt 12 10 3] 17.7240 [1.000] 17.8977 [1.000] 18.7379 [0.001] 19.1537 [0.000] 20.6911 [0.000] -[kpt 12 10 4] 25.8052 [0.000] 28.5805 [0.000] 35.3901 [0.000] 35.7476 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 12 10 0] -68.9194 [1.000] -66.5854 [1.000] -35.0325 [1.000] -35.0255 [1.000] -34.9523 [1.000] -[kpt 12 10 1] -32.7468 [1.000] -32.7380 [1.000] -32.6909 [1.000] 13.8087 [1.000] 14.5593 [1.000] -[kpt 12 10 2] 16.0658 [1.000] 16.2848 [1.000] 17.0056 [1.000] 17.3079 [1.000] 18.8019 [0.000] -[kpt 12 10 3] 19.4113 [0.000] 19.4662 [0.000] 20.0123 [0.000] 20.4589 [0.000] 21.7599 [0.000] -[kpt 12 10 4] 26.6917 [0.000] 29.2996 [0.000] 35.8350 [0.000] 36.1322 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.000000 0.375000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 13 10 0] -70.3009 [1.000] -68.3846 [1.000] -36.3863 [1.000] -36.3767 [1.000] -36.2995 [1.000] -[kpt 13 10 1] -34.4990 [1.000] -34.4883 [1.000] -34.4462 [1.000] 13.3620 [1.000] 13.4812 [1.000] -[kpt 13 10 2] 15.0759 [1.000] 15.1111 [1.000] 16.3039 [1.000] 17.3047 [1.000] 17.3176 [1.000] -[kpt 13 10 3] 17.7966 [1.000] 18.7472 [0.000] 19.0258 [0.000] 19.0836 [0.000] 19.3125 [0.000] -[kpt 13 10 4] 26.5673 [0.000] 26.6886 [0.000] 36.1264 [0.000] 36.1803 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 13 10 0] -68.9185 [1.000] -66.5845 [1.000] -35.0409 [1.000] -35.0305 [1.000] -34.9512 [1.000] -[kpt 13 10 1] -32.7503 [1.000] -32.7387 [1.000] -32.6901 [1.000] 14.1259 [1.000] 14.2815 [1.000] -[kpt 13 10 2] 16.0242 [1.000] 16.0658 [1.000] 17.3781 [1.000] 18.0189 [1.000] 18.7016 [-0.012] -[kpt 13 10 3] 19.4857 [0.000] 19.5345 [0.000] 20.3145 [0.000] 20.3869 [0.000] 20.9412 [0.000] -[kpt 13 10 4] 27.4059 [0.000] 27.5169 [0.000] 36.4079 [0.000] 36.4808 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.000000 0.500000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 14 10 0] -70.3002 [1.000] -68.3837 [1.000] -36.3888 [1.000] -36.3888 [1.000] -36.2987 [1.000] -[kpt 14 10 1] -34.4945 [1.000] -34.4945 [1.000] -34.4453 [1.000] 13.2605 [1.000] 13.4234 [1.000] -[kpt 14 10 2] 14.9621 [1.000] 14.9623 [1.000] 16.9594 [1.000] 17.3852 [1.000] 17.9408 [1.000] -[kpt 14 10 3] 18.5323 [1.000] 18.5324 [1.000] 19.1859 [0.000] 19.1861 [0.000] 25.6360 [0.000] -[kpt 14 10 4] 25.8385 [0.000] 35.1946 [0.000] 36.0611 [0.000] 37.9496 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 14 10 0] -68.9177 [1.000] -66.5836 [1.000] -35.0429 [1.000] -35.0429 [1.000] -34.9503 [1.000] -[kpt 14 10 1] -32.7458 [1.000] -32.7458 [1.000] -32.6891 [1.000] 14.0473 [1.000] 14.2588 [1.000] -[kpt 14 10 2] 15.9085 [1.000] 15.9086 [1.000] 18.4829 [1.000] 18.7682 [0.000] 18.7700 [0.000] -[kpt 14 10 3] 18.7701 [0.000] 19.6566 [0.000] 20.4909 [0.000] 20.4911 [0.000] 26.5581 [0.000] -[kpt 14 10 4] 26.7574 [0.000] 35.9280 [0.000] 36.3084 [0.000] 38.3162 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.125000 0.125000 0.125000 - - -------------- SPIN UP --------------- - -[kpt 15 10 0] -70.3098 [1.000] -68.3908 [1.000] -36.3279 [1.000] -36.3279 [1.000] -36.3191 [1.000] -[kpt 15 10 1] -34.4637 [1.000] -34.4529 [1.000] -34.4529 [1.000] 10.5318 [1.000] 13.8625 [1.000] -[kpt 15 10 2] 13.8625 [1.000] 15.7974 [1.000] 15.7974 [1.000] 16.3242 [1.000] 17.6003 [1.000] -[kpt 15 10 3] 17.6003 [1.000] 17.9710 [1.000] 18.7493 [0.000] 18.7493 [0.000] 26.7698 [0.000] -[kpt 15 10 4] 26.7699 [0.000] 27.8634 [0.000] 36.3279 [0.000] 36.3292 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 15 10 0] -68.9276 [1.000] -66.5914 [1.000] -34.9798 [1.000] -34.9798 [1.000] -34.9720 [1.000] -[kpt 15 10 1] -32.7096 [1.000] -32.6994 [1.000] -32.6994 [1.000] 10.7985 [1.000] 15.0225 [1.000] -[kpt 15 10 2] 15.0225 [1.000] 16.8044 [1.000] 16.8044 [1.000] 17.3136 [1.000] 19.1900 [0.000] -[kpt 15 10 3] 19.3470 [0.000] 19.3471 [0.000] 20.0286 [0.000] 20.0286 [0.000] 27.3331 [0.000] -[kpt 15 10 4] 27.3333 [0.000] 28.3379 [0.000] 36.8970 [0.000] 36.8991 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.125000 0.125000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 16 10 0] -70.3074 [1.000] -68.3896 [1.000] -36.3475 [1.000] -36.3215 [1.000] -36.3193 [1.000] -[kpt 16 10 1] -34.4841 [1.000] -34.4561 [1.000] -34.4558 [1.000] 11.3957 [1.000] 14.1693 [1.000] -[kpt 16 10 2] 14.1785 [1.000] 15.6499 [1.000] 15.6613 [1.000] 16.2335 [1.000] 17.3765 [1.000] -[kpt 16 10 3] 17.7519 [1.000] 17.8415 [1.000] 18.1763 [1.000] 18.7927 [0.000] 23.8399 [0.000] -[kpt 16 10 4] 28.1504 [0.000] 28.8293 [0.000] 36.4479 [0.000] 36.9840 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 16 10 0] -68.9252 [1.000] -66.5901 [1.000] -35.0010 [1.000] -34.9738 [1.000] -34.9719 [1.000] -[kpt 16 10 1] -32.7320 [1.000] -32.7020 [1.000] -32.7020 [1.000] 11.6770 [1.000] 15.2666 [1.000] -[kpt 16 10 2] 15.3453 [1.000] 16.6372 [1.000] 16.6616 [1.000] 17.1998 [1.000] 19.0144 [0.000] -[kpt 16 10 3] 19.0700 [0.000] 19.4103 [0.000] 19.5095 [0.000] 20.1019 [0.000] 24.6147 [0.000] -[kpt 16 10 4] 28.7744 [0.000] 29.3485 [0.000] 36.8381 [0.000] 37.5524 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.125000 0.125000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 17 10 0] -70.3049 [1.000] -68.3883 [1.000] -36.3678 [1.000] -36.3187 [1.000] -36.3152 [1.000] -[kpt 17 10 1] -34.5081 [1.000] -34.4592 [1.000] -34.4549 [1.000] 12.5999 [1.000] 14.2660 [1.000] -[kpt 17 10 2] 14.5850 [1.000] 15.4722 [1.000] 15.7122 [1.000] 16.0317 [1.000] 17.1074 [1.000] -[kpt 17 10 3] 17.6795 [1.000] 17.7585 [1.000] 18.2569 [1.000] 18.6504 [0.872] 21.1311 [0.000] -[kpt 17 10 4] 29.9543 [0.000] 30.5090 [0.000] 34.1054 [0.000] 35.0796 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 17 10 0] -68.9227 [1.000] -66.5886 [1.000] -35.0231 [1.000] -34.9709 [1.000] -34.9677 [1.000] -[kpt 17 10 1] -32.7581 [1.000] -32.7046 [1.000] -32.7007 [1.000] 12.9488 [1.000] 15.1212 [1.000] -[kpt 17 10 2] 15.7729 [1.000] 16.4828 [1.000] 16.6729 [1.000] 17.0238 [1.000] 18.7248 [0.003] -[kpt 17 10 3] 18.9007 [0.000] 19.0897 [0.000] 19.6350 [0.000] 20.0668 [0.000] 22.2701 [0.000] -[kpt 17 10 4] 30.5994 [0.000] 31.0411 [0.000] 34.6371 [0.000] 35.5616 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.125000 0.125000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 18 10 0] -70.3039 [1.000] -68.3878 [1.000] -36.3762 [1.000] -36.3185 [1.000] -36.3125 [1.000] -[kpt 18 10 1] -34.5180 [1.000] -34.4606 [1.000] -34.4545 [1.000] 13.6093 [1.000] 13.8037 [1.000] -[kpt 18 10 2] 14.8628 [1.000] 15.3110 [1.000] 15.9059 [1.000] 15.9680 [1.000] 16.9753 [1.000] -[kpt 18 10 3] 17.4895 [1.000] 17.6564 [1.000] 18.5518 [1.000] 18.9038 [0.000] 19.6001 [0.000] -[kpt 18 10 4] 31.8472 [0.000] 32.0584 [0.000] 32.5909 [0.000] 32.6213 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 18 10 0] -68.9216 [1.000] -66.5879 [1.000] -35.0321 [1.000] -34.9705 [1.000] -34.9651 [1.000] -[kpt 18 10 1] -32.7689 [1.000] -32.7057 [1.000] -32.7000 [1.000] 14.1495 [1.000] 14.3662 [1.000] -[kpt 18 10 2] 16.0624 [1.000] 16.3276 [1.000] 16.8873 [1.000] 16.8928 [1.000] 18.5424 [1.000] -[kpt 18 10 3] 18.7194 [0.005] 18.9655 [0.000] 19.9140 [0.000] 20.0146 [0.000] 21.2658 [0.000] -[kpt 18 10 4] 32.4046 [0.000] 32.7315 [0.000] 33.0948 [0.000] 33.1516 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.125000 0.250000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 19 10 0] -70.3052 [1.000] -68.3880 [1.000] -36.3513 [1.000] -36.3397 [1.000] -36.3174 [1.000] -[kpt 19 10 1] -34.4860 [1.000] -34.4716 [1.000] -34.4567 [1.000] 12.1561 [1.000] 14.2587 [1.000] -[kpt 19 10 2] 14.6271 [1.000] 15.4007 [1.000] 15.5217 [1.000] 15.8317 [1.000] 17.5511 [1.000] -[kpt 19 10 3] 17.7436 [1.000] 17.8872 [1.000] 18.1827 [1.000] 18.7835 [0.000] 23.9767 [0.000] -[kpt 19 10 4] 26.2218 [0.000] 29.5262 [0.000] 34.0306 [0.000] 36.9366 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 19 10 0] -68.9229 [1.000] -66.5883 [1.000] -35.0042 [1.000] -34.9938 [1.000] -34.9697 [1.000] -[kpt 19 10 1] -32.7336 [1.000] -32.7200 [1.000] -32.7022 [1.000] 12.4660 [1.000] 15.3457 [1.000] -[kpt 19 10 2] 15.7336 [1.000] 16.3832 [1.000] 16.4997 [1.000] 16.7839 [1.000] 19.0657 [0.000] -[kpt 19 10 3] 19.2917 [0.000] 19.4061 [0.000] 19.4400 [0.000] 20.1170 [0.000] 24.7673 [0.000] -[kpt 19 10 4] 26.9728 [0.000] 30.0796 [0.000] 34.5455 [0.000] 37.3140 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.125000 0.250000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 20 10 0] -70.3030 [1.000] -68.3864 [1.000] -36.3704 [1.000] -36.3443 [1.000] -36.3136 [1.000] -[kpt 20 10 1] -34.5014 [1.000] -34.4749 [1.000] -34.4562 [1.000] 13.0906 [1.000] 14.1788 [1.000] -[kpt 20 10 2] 15.0150 [1.000] 15.2471 [1.000] 15.5112 [1.000] 15.7740 [1.000] 17.5083 [1.000] -[kpt 20 10 3] 17.5356 [1.000] 17.8831 [1.000] 18.7211 [0.004] 18.7663 [0.000] 21.7586 [0.000] -[kpt 20 10 4] 27.2168 [0.000] 30.9801 [0.000] 31.3846 [0.000] 35.0607 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 20 10 0] -68.9206 [1.000] -66.5865 [1.000] -35.0250 [1.000] -34.9976 [1.000] -34.9659 [1.000] -[kpt 20 10 1] -32.7513 [1.000] -32.7228 [1.000] -32.7015 [1.000] 13.5209 [1.000] 15.0887 [1.000] -[kpt 20 10 2] 16.0534 [1.000] 16.2513 [1.000] 16.4510 [1.000] 16.7325 [1.000] 18.8274 [0.000] -[kpt 20 10 3] 19.1684 [0.000] 19.3582 [0.000] 19.9750 [0.000] 20.2145 [0.000] 22.7790 [0.000] -[kpt 20 10 4] 27.9573 [0.000] 31.5186 [0.000] 31.9935 [0.000] 35.5101 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.125000 0.250000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 21 10 0] -70.3021 [1.000] -68.3857 [1.000] -36.3796 [1.000] -36.3450 [1.000] -36.3118 [1.000] -[kpt 21 10 1] -34.5093 [1.000] -34.4751 [1.000] -34.4556 [1.000] 13.7628 [1.000] 13.8191 [1.000] -[kpt 21 10 2] 15.1463 [1.000] 15.1548 [1.000] 15.4760 [1.000] 16.1651 [1.000] 17.3751 [1.000] -[kpt 21 10 3] 17.4836 [1.000] 17.8560 [1.000] 18.6658 [0.325] 19.6749 [0.000] 19.9718 [0.000] -[kpt 21 10 4] 29.0714 [0.000] 29.1004 [0.000] 32.8075 [0.000] 32.9150 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 21 10 0] -68.9197 [1.000] -66.5857 [1.000] -35.0349 [1.000] -34.9980 [1.000] -34.9642 [1.000] -[kpt 21 10 1] -32.7602 [1.000] -32.7226 [1.000] -32.7009 [1.000] 14.4367 [1.000] 14.4869 [1.000] -[kpt 21 10 2] 16.0920 [1.000] 16.2405 [1.000] 16.4190 [1.000] 17.0273 [1.000] 18.7239 [0.003] -[kpt 21 10 3] 19.1128 [0.000] 19.1267 [0.000] 20.1900 [0.000] 20.7375 [0.000] 21.4211 [0.000] -[kpt 21 10 4] 29.7282 [0.000] 29.7974 [0.000] 33.2966 [0.000] 33.4483 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.125000 0.375000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 22 10 0] -70.3010 [1.000] -68.3846 [1.000] -36.3749 [1.000] -36.3693 [1.000] -36.3104 [1.000] -[kpt 22 10 1] -34.4971 [1.000] -34.4899 [1.000] -34.4558 [1.000] 13.4323 [1.000] 13.9004 [1.000] -[kpt 22 10 2] 15.0415 [1.000] 15.1857 [1.000] 15.8501 [1.000] 16.2475 [1.000] 17.5070 [1.000] -[kpt 22 10 3] 17.8008 [1.000] 17.8286 [1.000] 18.7486 [0.000] 19.3964 [0.000] 21.5751 [0.000] -[kpt 22 10 4] 25.8439 [0.000] 28.7261 [0.000] 32.1583 [0.000] 35.2299 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 22 10 0] -68.9186 [1.000] -66.5845 [1.000] -35.0289 [1.000] -35.0238 [1.000] -34.9627 [1.000] -[kpt 22 10 1] -32.7470 [1.000] -32.7401 [1.000] -32.7007 [1.000] 14.0600 [1.000] 14.7741 [1.000] -[kpt 22 10 2] 15.9780 [1.000] 16.1217 [1.000] 16.9156 [1.000] 17.0141 [1.000] 18.8110 [0.000] -[kpt 22 10 3] 19.2363 [0.000] 19.5417 [0.000] 20.3454 [0.000] 20.5501 [0.000] 22.5245 [0.000] -[kpt 22 10 4] 26.7097 [0.000] 29.4229 [0.000] 32.6587 [0.000] 35.6041 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.125000 0.375000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 23 10 0] -70.3002 [1.000] -68.3838 [1.000] -36.3832 [1.000] -36.3732 [1.000] -36.3090 [1.000] -[kpt 23 10 1] -34.5007 [1.000] -34.4908 [1.000] -34.4555 [1.000] 13.5494 [1.000] 13.7408 [1.000] -[kpt 23 10 2] 14.9909 [1.000] 15.0402 [1.000] 16.1847 [1.000] 16.9406 [1.000] 17.3246 [1.000] -[kpt 23 10 3] 17.8666 [1.000] 17.8851 [1.000] 18.6721 [0.124] 20.2811 [0.000] 20.3564 [0.000] -[kpt 23 10 4] 26.6657 [0.000] 26.7758 [0.000] 33.7023 [0.000] 33.8179 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 23 10 0] -68.9177 [1.000] -66.5837 [1.000] -35.0379 [1.000] -35.0271 [1.000] -34.9613 [1.000] -[kpt 23 10 1] -32.7517 [1.000] -32.7408 [1.000] -32.7002 [1.000] 14.3133 [1.000] 14.5524 [1.000] -[kpt 23 10 2] 15.9176 [1.000] 15.9770 [1.000] 17.1730 [1.000] 17.6677 [1.000] 18.7176 [0.005] -[kpt 23 10 3] 19.0478 [0.000] 19.6103 [0.000] 20.4339 [0.000] 21.2704 [0.000] 21.5162 [0.000] -[kpt 23 10 4] 27.4785 [0.000] 27.5774 [0.000] 34.1239 [0.000] 34.2771 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.125000 0.500000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 24 10 0] -70.2994 [1.000] -68.3829 [1.000] -36.3848 [1.000] -36.3848 [1.000] -36.3079 [1.000] -[kpt 24 10 1] -34.4972 [1.000] -34.4972 [1.000] -34.4554 [1.000] 13.4499 [1.000] 13.6777 [1.000] -[kpt 24 10 2] 14.9093 [1.000] 14.9094 [1.000] 16.9646 [1.000] 17.3820 [1.000] 17.4997 [1.000] -[kpt 24 10 3] 17.4998 [1.000] 18.0181 [1.000] 20.5219 [0.000] 20.5221 [0.000] 25.6678 [0.000] -[kpt 24 10 4] 25.8705 [0.000] 32.5660 [0.000] 34.5931 [0.000] 35.9955 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 24 10 0] -68.9169 [1.000] -66.5827 [1.000] -35.0391 [1.000] -35.0391 [1.000] -34.9601 [1.000] -[kpt 24 10 1] -32.7483 [1.000] -32.7482 [1.000] -32.6999 [1.000] 14.2361 [1.000] 14.5245 [1.000] -[kpt 24 10 2] 15.8349 [1.000] 15.8350 [1.000] 18.1133 [1.000] 18.1133 [1.000] 18.4889 [1.000] -[kpt 24 10 3] 18.7744 [0.000] 19.7638 [0.000] 21.4561 [0.000] 21.4564 [0.000] 26.5649 [0.000] -[kpt 24 10 4] 26.7676 [0.000] 34.9426 [0.000] 34.9553 [0.000] 36.3942 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.250000 0.250000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 25 10 0] -70.3031 [1.000] -68.3863 [1.000] -36.3436 [1.000] -36.3436 [1.000] -36.3404 [1.000] -[kpt 25 10 1] -34.4809 [1.000] -34.4761 [1.000] -34.4761 [1.000] 12.8937 [1.000] 14.7222 [1.000] -[kpt 25 10 2] 14.7222 [1.000] 15.2332 [1.000] 15.2332 [1.000] 15.2866 [1.000] 17.7001 [1.000] -[kpt 25 10 3] 17.7001 [1.000] 18.2510 [1.000] 18.2510 [1.000] 18.7754 [0.000] 25.3697 [0.000] -[kpt 25 10 4] 25.3697 [0.000] 27.6827 [0.000] 34.1625 [0.000] 34.1632 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 25 10 0] -68.9207 [1.000] -66.5864 [1.000] -34.9969 [1.000] -34.9969 [1.000] -34.9942 [1.000] -[kpt 25 10 1] -32.7285 [1.000] -32.7238 [1.000] -32.7238 [1.000] 13.2224 [1.000] 15.7884 [1.000] -[kpt 25 10 2] 15.7884 [1.000] 16.1804 [1.000] 16.2271 [1.000] 16.2271 [1.000] 19.2337 [0.000] -[kpt 25 10 3] 19.2337 [0.000] 19.7494 [0.000] 19.7495 [0.000] 19.9474 [0.000] 26.1499 [0.000] -[kpt 25 10 4] 26.1499 [0.000] 28.3073 [0.000] 34.6470 [0.000] 34.6476 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.250000 0.250000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 26 10 0] -70.3011 [1.000] -68.3845 [1.000] -36.3675 [1.000] -36.3434 [1.000] -36.3358 [1.000] -[kpt 26 10 1] -34.4986 [1.000] -34.4806 [1.000] -34.4728 [1.000] 13.6949 [1.000] 14.6350 [1.000] -[kpt 26 10 2] 14.8153 [1.000] 15.0751 [1.000] 15.1447 [1.000] 15.6111 [1.000] 17.5989 [1.000] -[kpt 26 10 3] 17.6585 [1.000] 17.9026 [1.000] 18.4625 [1.000] 19.5932 [0.000] 22.8572 [0.000] -[kpt 26 10 4] 27.1759 [0.000] 28.4481 [0.000] 31.5799 [0.000] 32.3542 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 26 10 0] -68.9186 [1.000] -66.5845 [1.000] -35.0221 [1.000] -34.9964 [1.000] -34.9895 [1.000] -[kpt 26 10 1] -32.7483 [1.000] -32.7277 [1.000] -32.7204 [1.000] 14.1585 [1.000] 15.4748 [1.000] -[kpt 26 10 2] 15.7891 [1.000] 16.0512 [1.000] 16.1267 [1.000] 16.5968 [1.000] 18.9608 [0.000] -[kpt 26 10 3] 19.0652 [0.000] 19.5934 [0.000] 20.1518 [0.000] 20.7416 [0.000] 23.7848 [0.000] -[kpt 26 10 4] 27.9111 [0.000] 29.0507 [0.000] 32.1593 [0.000] 32.8752 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.250000 0.250000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 27 10 0] -70.3002 [1.000] -68.3838 [1.000] -36.3776 [1.000] -36.3442 [1.000] -36.3326 [1.000] -[kpt 27 10 1] -34.5070 [1.000] -34.4825 [1.000] -34.4702 [1.000] 14.0356 [1.000] 14.3920 [1.000] -[kpt 27 10 2] 14.8512 [1.000] 15.0136 [1.000] 15.2385 [1.000] 16.1279 [1.000] 17.4071 [1.000] -[kpt 27 10 3] 17.5248 [1.000] 17.8135 [1.000] 18.5686 [1.000] 20.8097 [0.000] 20.8685 [0.000] -[kpt 27 10 4] 29.2367 [0.000] 29.2705 [0.000] 30.0430 [0.000] 30.1280 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 27 10 0] -68.9178 [1.000] -66.5837 [1.000] -35.0327 [1.000] -34.9971 [1.000] -34.9864 [1.000] -[kpt 27 10 1] -32.7576 [1.000] -32.7293 [1.000] -32.7178 [1.000] 14.7347 [1.000] 15.0797 [1.000] -[kpt 27 10 2] 15.7636 [1.000] 16.0990 [1.000] 16.1102 [1.000] 16.9719 [1.000] 18.7996 [0.000] -[kpt 27 10 3] 18.8567 [0.000] 19.5465 [0.000] 20.3165 [0.000] 21.8117 [0.000] 22.0522 [0.000] -[kpt 27 10 4] 29.8657 [0.000] 29.9717 [0.000] 30.5948 [0.000] 30.6911 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.250000 0.375000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 28 10 0] -70.2992 [1.000] -68.3826 [1.000] -36.3657 [1.000] -36.3651 [1.000] -36.3340 [1.000] -[kpt 28 10 1] -34.4982 [1.000] -34.4959 [1.000] -34.4773 [1.000] 14.0138 [1.000] 14.5016 [1.000] -[kpt 28 10 2] 14.8816 [1.000] 14.9022 [1.000] 15.6821 [1.000] 15.6842 [1.000] 17.4760 [1.000] -[kpt 28 10 3] 17.5325 [1.000] 18.1056 [1.000] 18.4745 [1.000] 20.5633 [0.000] 23.2408 [0.000] -[kpt 28 10 4] 25.9265 [0.000] 29.1070 [0.000] 29.2310 [0.000] 32.5887 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 28 10 0] -68.9166 [1.000] -66.5824 [1.000] -35.0201 [1.000] -35.0196 [1.000] -34.9876 [1.000] -[kpt 28 10 1] -32.7475 [1.000] -32.7454 [1.000] -32.7243 [1.000] 14.6766 [1.000] 15.3495 [1.000] -[kpt 28 10 2] 15.7688 [1.000] 15.7815 [1.000] 16.5442 [1.000] 16.6898 [1.000] 18.8490 [0.000] -[kpt 28 10 3] 18.9133 [0.000] 19.8940 [0.000] 20.3107 [0.000] 21.6133 [0.000] 24.0756 [0.000] -[kpt 28 10 4] 26.7330 [0.000] 29.6918 [0.000] 29.8643 [0.000] 33.0819 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.250000 0.375000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 29 10 0] -70.2984 [1.000] -68.3817 [1.000] -36.3757 [1.000] -36.3648 [1.000] -36.3319 [1.000] -[kpt 29 10 1] -34.5048 [1.000] -34.4970 [1.000] -34.4776 [1.000] 13.9969 [1.000] 14.4285 [1.000] -[kpt 29 10 2] 14.8009 [1.000] 14.9022 [1.000] 15.8078 [1.000] 16.3378 [1.000] 17.2452 [1.000] -[kpt 29 10 3] 17.4409 [1.000] 18.1334 [1.000] 18.5666 [1.000] 21.8236 [0.000] 21.8511 [0.000] -[kpt 29 10 4] 27.0237 [0.000] 27.1161 [0.000] 30.7246 [0.000] 30.8488 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 29 10 0] -68.9158 [1.000] -66.5815 [1.000] -35.0306 [1.000] -35.0191 [1.000] -34.9855 [1.000] -[kpt 29 10 1] -32.7552 [1.000] -32.7461 [1.000] -32.7245 [1.000] 14.7629 [1.000] 15.2750 [1.000] -[kpt 29 10 2] 15.6732 [1.000] 15.7826 [1.000] 16.7029 [1.000] 17.1294 [1.000] 18.6753 [0.050] -[kpt 29 10 3] 18.8153 [0.000] 19.9451 [0.000] 20.4800 [0.000] 22.7517 [0.000] 22.7801 [0.000] -[kpt 29 10 4] 27.7639 [0.000] 27.8447 [0.000] 31.2347 [0.000] 31.4033 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.250000 0.500000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 30 10 0] -70.2976 [1.000] -68.3809 [1.000] -36.3749 [1.000] -36.3749 [1.000] -36.3299 [1.000] -[kpt 30 10 1] -34.5039 [1.000] -34.5039 [1.000] -34.4795 [1.000] 13.9224 [1.000] 14.3634 [1.000] -[kpt 30 10 2] 14.7859 [1.000] 14.7860 [1.000] 16.5318 [1.000] 16.5319 [1.000] 16.9772 [1.000] -[kpt 30 10 3] 17.3371 [1.000] 18.2323 [1.000] 18.6146 [1.000] 22.4012 [0.000] 22.4013 [0.000] -[kpt 30 10 4] 25.8240 [0.000] 26.0306 [0.000] 32.0291 [0.000] 32.1826 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 30 10 0] -68.9150 [1.000] -66.5806 [1.000] -35.0298 [1.000] -35.0298 [1.000] -34.9835 [1.000] -[kpt 30 10 1] -32.7542 [1.000] -32.7542 [1.000] -32.7260 [1.000] 14.7067 [1.000] 15.2391 [1.000] -[kpt 30 10 2] 15.6572 [1.000] 15.6573 [1.000] 17.2902 [1.000] 17.2903 [1.000] 18.5034 [1.000] -[kpt 30 10 3] 18.7576 [0.000] 20.0657 [0.000] 20.6276 [0.000] 23.2029 [0.000] 23.2031 [0.000] -[kpt 30 10 4] 26.6430 [0.000] 26.8628 [0.000] 32.5191 [0.000] 32.6981 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.375000 0.375000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 31 10 0] -70.2973 [1.000] -68.3806 [1.000] -36.3621 [1.000] -36.3565 [1.000] -36.3565 [1.000] -[kpt 31 10 1] -34.5019 [1.000] -34.5019 [1.000] -34.4960 [1.000] 14.3728 [1.000] 14.7251 [1.000] -[kpt 31 10 2] 14.7251 [1.000] 15.3122 [1.000] 15.4857 [1.000] 15.4857 [1.000] 17.3327 [1.000] -[kpt 31 10 3] 17.3327 [1.000] 18.4199 [1.000] 18.4199 [1.000] 21.8583 [0.000] 25.2391 [0.000] -[kpt 31 10 4] 25.2391 [0.000] 27.6622 [0.000] 29.9589 [0.000] 29.9589 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 31 10 0] -68.9147 [1.000] -66.5802 [1.000] -35.0165 [1.000] -35.0114 [1.000] -35.0114 [1.000] -[kpt 31 10 1] -32.7507 [1.000] -32.7507 [1.000] -32.7451 [1.000] 15.1271 [1.000] 15.5636 [1.000] -[kpt 31 10 2] 15.5636 [1.000] 16.0069 [1.000] 16.4656 [1.000] 16.4656 [1.000] 18.7527 [0.000] -[kpt 31 10 3] 18.7527 [0.000] 20.3256 [0.000] 20.3256 [0.000] 22.8048 [0.000] 25.9862 [0.000] -[kpt 31 10 4] 25.9863 [0.000] 28.2994 [0.000] 30.5466 [0.000] 30.5468 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 32]: 0.375000 0.375000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 32 10 0] -70.2965 [1.000] -68.3798 [1.000] -36.3681 [1.000] -36.3584 [1.000] -36.3526 [1.000] -[kpt 32 10 1] -34.5089 [1.000] -34.5045 [1.000] -34.4982 [1.000] 14.3643 [1.000] 14.6611 [1.000] -[kpt 32 10 2] 14.7071 [1.000] 15.3912 [1.000] 15.3997 [1.000] 15.9906 [1.000] 17.1175 [1.000] -[kpt 32 10 3] 17.2739 [1.000] 18.4139 [1.000] 18.5706 [1.000] 23.3768 [0.000] 23.4429 [0.000] -[kpt 32 10 4] 27.3729 [0.000] 27.6119 [0.000] 28.4714 [0.000] 28.7130 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 32 10 0] -68.9139 [1.000] -66.5794 [1.000] -35.0234 [1.000] -35.0130 [1.000] -35.0077 [1.000] -[kpt 32 10 1] -32.7587 [1.000] -32.7529 [1.000] -32.7470 [1.000] 15.1435 [1.000] 15.4799 [1.000] -[kpt 32 10 2] 15.5518 [1.000] 16.1606 [1.000] 16.3755 [1.000] 16.8259 [1.000] 18.6000 [0.996] -[kpt 32 10 3] 18.7110 [0.003] 20.3351 [0.000] 20.5409 [0.000] 24.2048 [0.000] 24.2647 [0.000] -[kpt 32 10 4] 28.0263 [0.000] 28.2960 [0.000] 29.0256 [0.000] 29.3407 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 33]: 0.375000 0.500000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 33 10 0] -70.2957 [1.000] -68.3789 [1.000] -36.3650 [1.000] -36.3650 [1.000] -36.3518 [1.000] -[kpt 33 10 1] -34.5107 [1.000] -34.5107 [1.000] -34.5036 [1.000] 14.4146 [1.000] 14.6692 [1.000] -[kpt 33 10 2] 14.6692 [1.000] 15.2267 [1.000] 15.9237 [1.000] 15.9238 [1.000] 16.9898 [1.000] -[kpt 33 10 3] 17.1731 [1.000] 18.5011 [1.000] 18.6293 [1.040] 24.5281 [0.000] 24.5282 [0.000] -[kpt 33 10 4] 26.2383 [0.000] 26.4855 [0.000] 29.4016 [0.000] 29.4379 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 33 10 0] -68.9130 [1.000] -66.5785 [1.000] -35.0204 [1.000] -35.0204 [1.000] -35.0068 [1.000] -[kpt 33 10 1] -32.7601 [1.000] -32.7601 [1.000] -32.7519 [1.000] 15.1970 [1.000] 15.4787 [1.000] -[kpt 33 10 2] 15.4787 [1.000] 16.1219 [1.000] 16.7642 [1.000] 16.7642 [1.000] 18.5180 [1.000] -[kpt 33 10 3] 18.6444 [0.994] 20.4547 [0.000] 20.6453 [0.000] 25.2505 [0.000] 25.2506 [0.000] -[kpt 33 10 4] 26.9419 [0.000] 27.2274 [0.000] 29.9890 [0.000] 30.0316 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 34]: 0.500000 0.500000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 34 10 0] -70.2946 [1.000] -68.3781 [1.000] -36.3609 [1.000] -36.3609 [1.000] -36.3608 [1.000] -[kpt 34 10 1] -34.5135 [1.000] -34.5135 [1.000] -34.5135 [1.000] 14.6232 [1.000] 14.6232 [1.000] -[kpt 34 10 2] 14.6232 [1.000] 15.7154 [1.000] 15.7154 [1.000] 15.7155 [1.000] 16.9951 [1.000] -[kpt 34 10 3] 16.9951 [1.000] 18.6354 [1.052] 18.6354 [1.052] 26.6846 [0.000] 26.6846 [0.000] -[kpt 34 10 4] 26.6846 [0.000] 27.0709 [0.000] 27.0711 [0.000] 27.0756 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 34 10 0] -68.9121 [1.000] -66.5777 [1.000] -35.0165 [1.000] -35.0165 [1.000] -35.0164 [1.000] -[kpt 34 10 1] -32.7626 [1.000] -32.7626 [1.000] -32.7626 [1.000] 15.4044 [1.000] 15.4044 [1.000] -[kpt 34 10 2] 15.4044 [1.000] 16.5874 [1.000] 16.5874 [1.000] 16.5874 [1.000] 18.5240 [1.000] -[kpt 34 10 3] 18.5240 [1.000] 20.6527 [0.000] 20.6527 [0.000] 27.2938 [0.000] 27.2938 [0.000] -[kpt 34 10 4] 27.2938 [0.000] 27.7790 [0.000] 27.7791 [0.000] 27.8068 [0.000] - - - -Total charge in supercell = 31.99996967 - quench: [md: 0/100 scf: 10/200 step time: 1.47 scf time: 19.47 secs RMS[dV]: 9.53e-02 ] - - -average potential = 3.72e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps - -FERMI ENERGY = 18.31941360 eV -@@ EIGENVALUE SUM = -15.982432 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.301005 Ha -@@ VXC = -35.101102 Ha -@@ EXC = -29.169160 Ha -@@ TOTAL ENERGY = -250.342286 Ha -@@ estimated error = 1.20e+00 Ha -@@ TOTAL MAGNETIZATION = 3.45273099 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 3.48511983 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 11/200 step time: 1.24 scf time: 20.70 secs RMS[dV]: 3.29e-01 ] - - -average potential = -6.19e-16 -Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 4 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps - -FERMI ENERGY = 18.26712687 eV -@@ EIGENVALUE SUM = -15.998894 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.287657 Ha -@@ VXC = -35.101720 Ha -@@ EXC = -29.170213 Ha -@@ TOTAL ENERGY = -250.345836 Ha -@@ estimated error = 2.74e-03 Ha -@@ TOTAL MAGNETIZATION = 3.46503395 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 3.52995171 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 12/200 step time: 1.20 scf time: 21.90 secs RMS[dV]: 1.95e-02 ] - - -average potential = 3.84e-17 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps - -FERMI ENERGY = 18.19039732 eV -@@ EIGENVALUE SUM = -16.002229 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.296297 Ha -@@ VXC = -35.136778 Ha -@@ EXC = -29.194428 Ha -@@ TOTAL ENERGY = -250.346968 Ha -@@ estimated error = 5.02e-02 Ha -@@ TOTAL MAGNETIZATION = 3.96907790 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.14421411 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 13/200 step time: 1.03 scf time: 22.93 secs RMS[dV]: 6.74e-02 ] - - -average potential = -2.10e-16 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 1 steps - -FERMI ENERGY = 18.19412254 eV -@@ EIGENVALUE SUM = -15.992167 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.306480 Ha -@@ VXC = -35.137844 Ha -@@ EXC = -29.195475 Ha -@@ TOTAL ENERGY = -250.347071 Ha -@@ estimated error = 4.96e-04 Ha -@@ TOTAL MAGNETIZATION = 3.96200985 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.13890106 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 14/200 step time: 1.10 scf time: 24.03 secs RMS[dV]: 6.75e-03 ] - - -average potential = 6.55e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps - -FERMI ENERGY = 18.16437566 eV -@@ EIGENVALUE SUM = -15.982270 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.319122 Ha -@@ VXC = -35.146578 Ha -@@ EXC = -29.201915 Ha -@@ TOTAL ENERGY = -250.347521 Ha -@@ estimated error = 3.15e-04 Ha -@@ TOTAL MAGNETIZATION = 4.05341923 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.26364299 Bohr mag/cell -Charge density mixing: Broyden -WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 4 files = 8.4 Mb -WriteData: writing took 0.1 seconds, writing speed 72.587 Mbps -WriteRestart: writing took 0.2 seconds - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 - - -------------- SPIN UP --------------- - -[kpt 0 15 0] -69.9736 [1.000] -69.6737 [1.000] -36.0303 [1.000] -36.0303 [1.000] -36.0303 [1.000] -[kpt 0 15 1] -35.6357 [1.000] -35.6357 [1.000] -35.6357 [1.000] 9.6548 [1.000] 13.3478 [1.000] -[kpt 0 15 2] 13.3478 [1.000] 15.8986 [1.000] 15.8986 [1.000] 15.8986 [1.000] 17.1651 [1.000] -[kpt 0 15 3] 17.1651 [1.000] 18.3482 [0.000] 18.3482 [0.000] 18.3482 [0.000] 27.9681 [0.000] -[kpt 0 15 4] 27.9681 [0.000] 27.9681 [0.000] 33.7664 [0.000] 33.7664 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 0 15 0] -67.3213 [1.000] -67.1613 [1.000] -33.4880 [1.000] -33.4880 [1.000] -33.4880 [1.000] -[kpt 0 15 1] -33.1565 [1.000] -33.1565 [1.000] -33.1565 [1.000] 9.8178 [1.000] 15.0664 [1.000] -[kpt 0 15 2] 15.0664 [1.000] 17.7346 [1.000] 17.7346 [1.000] 17.7346 [1.000] 19.7672 [0.000] -[kpt 0 15 3] 19.7672 [0.000] 20.4631 [0.000] 20.4631 [0.000] 20.4631 [0.000] 28.2298 [0.000] -[kpt 0 15 4] 28.2298 [0.000] 28.2298 [0.000] 34.8123 [0.000] 34.8123 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.125000 - - -------------- SPIN UP --------------- - -[kpt 1 15 0] -69.9705 [1.000] -69.6752 [1.000] -36.0315 [1.000] -36.0214 [1.000] -36.0214 [1.000] -[kpt 1 15 1] -35.6537 [1.000] -35.6434 [1.000] -35.6434 [1.000] 9.9774 [1.000] 13.4858 [1.000] -[kpt 1 15 2] 13.4860 [1.000] 15.8963 [1.000] 15.8963 [1.000] 15.9863 [1.000] 17.0180 [1.000] -[kpt 1 15 3] 17.2225 [1.000] 18.0829 [1.000] 18.0829 [1.000] 18.2515 [0.000] 26.0745 [0.000] -[kpt 1 15 4] 28.5756 [0.000] 28.5756 [0.000] 33.8527 [0.000] 34.9844 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 1 15 0] -67.3153 [1.000] -67.1657 [1.000] -33.4865 [1.000] -33.4750 [1.000] -33.4750 [1.000] -[kpt 1 15 1] -33.1798 [1.000] -33.1680 [1.000] -33.1680 [1.000] 10.1429 [1.000] 15.1747 [1.000] -[kpt 1 15 2] 15.2292 [1.000] 17.7214 [1.000] 17.7214 [1.000] 17.8321 [1.000] 19.5775 [0.000] -[kpt 1 15 3] 19.8379 [0.000] 20.1162 [0.000] 20.1162 [0.000] 20.3530 [0.000] 26.6134 [0.000] -[kpt 1 15 4] 28.9215 [0.000] 28.9215 [0.000] 34.8715 [0.000] 35.8235 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 2 15 0] -69.9631 [1.000] -69.6791 [1.000] -36.0326 [1.000] -35.9982 [1.000] -35.9982 [1.000] -[kpt 2 15 1] -35.6986 [1.000] -35.6635 [1.000] -35.6635 [1.000] 10.8964 [1.000] 13.8014 [1.000] -[kpt 2 15 2] 13.8833 [1.000] 15.9192 [1.000] 15.9192 [1.000] 16.2374 [1.000] 16.5978 [1.000] -[kpt 2 15 3] 17.3850 [1.000] 17.4793 [1.000] 17.4793 [1.000] 17.9785 [1.000] 22.9660 [0.000] -[kpt 2 15 4] 30.1928 [0.000] 30.1928 [0.000] 34.1307 [0.000] 35.9850 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 2 15 0] -67.2989 [1.000] -67.1781 [1.000] -33.4781 [1.000] -33.4388 [1.000] -33.4388 [1.000] -[kpt 2 15 1] -33.2409 [1.000] -33.2007 [1.000] -33.2007 [1.000] 11.0775 [1.000] 15.3469 [1.000] -[kpt 2 15 2] 15.7006 [1.000] 17.7201 [1.000] 17.7201 [1.000] 18.1125 [0.996] 19.0380 [0.000] -[kpt 2 15 3] 19.3742 [0.000] 19.3742 [0.000] 20.0208 [0.000] 20.0421 [0.000] 23.9048 [0.000] -[kpt 2 15 4] 30.6836 [0.000] 30.6836 [0.000] 35.0686 [0.000] 36.6727 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.000000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 3 15 0] -69.9554 [1.000] -69.6832 [1.000] -36.0304 [1.000] -35.9717 [1.000] -35.9717 [1.000] -[kpt 3 15 1] -35.7466 [1.000] -35.6870 [1.000] -35.6870 [1.000] 12.2249 [1.000] 13.9746 [1.000] -[kpt 3 15 2] 14.4869 [1.000] 15.9693 [1.000] 16.0351 [1.000] 16.0351 [1.000] 16.6144 [1.000] -[kpt 3 15 3] 16.8501 [1.000] 16.8501 [1.000] 17.5794 [1.000] 17.6839 [1.000] 20.2183 [0.000] -[kpt 3 15 4] 32.4681 [0.000] 32.4681 [0.000] 34.6576 [0.000] 36.6851 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 3 15 0] -67.2777 [1.000] -67.1953 [1.000] -33.4543 [1.000] -33.3869 [1.000] -33.3869 [1.000] -[kpt 3 15 1] -33.3172 [1.000] -33.2490 [1.000] -33.2490 [1.000] 12.4820 [1.000] 15.1109 [1.000] -[kpt 3 15 2] 16.4275 [1.000] 17.8204 [1.000] 17.8204 [1.000] 18.2385 [0.001] 18.5391 [0.000] -[kpt 3 15 3] 18.6450 [0.000] 18.6450 [0.000] 19.5849 [0.000] 20.2677 [0.000] 21.7575 [0.000] -[kpt 3 15 4] 33.0614 [0.000] 33.0614 [0.000] 35.4622 [0.000] 37.2332 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.000000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 4 15 0] -69.9521 [1.000] -69.6850 [1.000] -36.0281 [1.000] -35.9593 [1.000] -35.9593 [1.000] -[kpt 4 15 1] -35.7677 [1.000] -35.6981 [1.000] -35.6981 [1.000] 13.4431 [1.000] 13.5129 [1.000] -[kpt 4 15 2] 15.1263 [1.000] 15.3189 [1.000] 16.2305 [1.000] 16.2305 [1.000] 16.4571 [1.000] -[kpt 4 15 3] 16.4571 [1.000] 16.9686 [1.000] 17.2161 [1.000] 18.3457 [0.000] 18.5215 [0.000] -[kpt 4 15 4] 35.1343 [0.000] 35.1343 [0.000] 35.1458 [0.000] 35.1460 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 4 15 0] -67.2655 [1.000] -67.2059 [1.000] -33.4255 [1.000] -33.3675 [1.000] -33.3464 [1.000] -[kpt 4 15 1] -33.3464 [1.000] -33.2881 [1.000] -33.2881 [1.000] 14.0272 [1.000] 14.0367 [1.000] -[kpt 4 15 2] 17.3020 [1.000] 17.3328 [1.000] 18.0840 [1.000] 18.0840 [1.000] 18.1441 [1.032] -[kpt 4 15 3] 18.1441 [1.032] 19.0219 [0.000] 19.0894 [0.000] 20.6629 [0.000] 20.6979 [0.000] -[kpt 4 15 4] 35.7697 [0.000] 35.7702 [0.000] 35.7732 [0.000] 35.7732 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.125000 0.125000 - - -------------- SPIN UP --------------- - -[kpt 5 15 0] -69.9678 [1.000] -69.6764 [1.000] -36.0452 [1.000] -36.0134 [1.000] -36.0043 [1.000] -[kpt 5 15 1] -35.6803 [1.000] -35.6501 [1.000] -35.6378 [1.000] 10.2907 [1.000] 13.6025 [1.000] -[kpt 5 15 2] 13.6364 [1.000] 15.7283 [1.000] 15.8657 [1.000] 16.2351 [1.000] 17.0232 [1.000] -[kpt 5 15 3] 17.1804 [1.000] 17.6466 [1.000] 17.8233 [1.000] 18.3871 [0.000] 26.1797 [0.000] -[kpt 5 15 4] 27.0277 [0.000] 29.1245 [0.000] 34.4549 [0.000] 36.1094 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 5 15 0] -67.3097 [1.000] -67.1696 [1.000] -33.5070 [1.000] -33.4630 [1.000] -33.4423 [1.000] -[kpt 5 15 1] -33.2234 [1.000] -33.1784 [1.000] -33.1566 [1.000] 10.4599 [1.000] 15.3295 [1.000] -[kpt 5 15 2] 15.3352 [1.000] 17.5291 [1.000] 17.6783 [1.000] 18.1071 [0.995] 19.5710 [0.000] -[kpt 5 15 3] 19.5972 [0.000] 19.7829 [0.000] 19.7839 [0.000] 20.5072 [0.000] 26.8003 [0.000] -[kpt 5 15 4] 27.6369 [0.000] 29.5227 [0.000] 35.3543 [0.000] 36.8056 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.125000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 6 15 0] -69.9611 [1.000] -69.6795 [1.000] -36.0546 [1.000] -35.9926 [1.000] -35.9876 [1.000] -[kpt 6 15 1] -35.7184 [1.000] -35.6677 [1.000] -35.6492 [1.000] 11.1753 [1.000] 13.8902 [1.000] -[kpt 6 15 2] 14.0242 [1.000] 15.6237 [1.000] 15.8089 [1.000] 16.5823 [1.000] 16.7733 [1.000] -[kpt 6 15 3] 17.0106 [1.000] 17.2698 [1.000] 17.3240 [1.000] 18.2857 [0.000] 23.3180 [0.000] -[kpt 6 15 4] 28.0814 [0.000] 30.6261 [0.000] 34.8444 [0.000] 36.7843 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 6 15 0] -67.2946 [1.000] -67.1807 [1.000] -33.5162 [1.000] -33.4294 [1.000] -33.3967 [1.000] -[kpt 6 15 1] -33.2936 [1.000] -33.2083 [1.000] -33.1711 [1.000] 11.3675 [1.000] 15.4908 [1.000] -[kpt 6 15 2] 15.7692 [1.000] 17.3931 [1.000] 17.5944 [1.000] 18.5122 [0.000] 18.8295 [0.000] -[kpt 6 15 3] 19.1375 [0.000] 19.2119 [0.000] 19.9470 [0.000] 20.3866 [0.000] 24.2862 [0.000] -[kpt 6 15 4] 28.8263 [0.000] 31.1272 [0.000] 35.6379 [0.000] 37.2328 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.000000 0.125000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 7 15 0] -69.9543 [1.000] -69.6828 [1.000] -36.0520 [1.000] -35.9874 [1.000] -35.9693 [1.000] -[kpt 7 15 1] -35.7393 [1.000] -35.6879 [1.000] -35.6731 [1.000] 12.4235 [1.000] 14.0381 [1.000] -[kpt 7 15 2] 14.5610 [1.000] 15.6565 [1.000] 15.6641 [1.000] 16.3431 [1.000] 16.5180 [1.000] -[kpt 7 15 3] 16.8080 [1.000] 17.0710 [1.000] 17.6394 [1.000] 17.9700 [1.000] 20.4931 [0.000] -[kpt 7 15 4] 29.8962 [0.000] 32.8013 [0.000] 34.2796 [0.000] 35.4323 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 7 15 0] -67.2754 [1.000] -67.1959 [1.000] -33.5025 [1.000] -33.3957 [1.000] -33.3817 [1.000] -[kpt 7 15 1] -33.3182 [1.000] -33.2524 [1.000] -33.2093 [1.000] 12.7166 [1.000] 15.2241 [1.000] -[kpt 7 15 2] 16.4064 [1.000] 17.4126 [1.000] 17.4811 [1.000] 18.1318 [1.038] 18.6821 [0.000] -[kpt 7 15 3] 18.7177 [0.000] 19.0021 [0.000] 20.0207 [0.000] 20.2148 [0.000] 21.9842 [0.000] -[kpt 7 15 4] 30.6946 [0.000] 33.3867 [0.000] 34.9188 [0.000] 36.0770 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.000000 0.125000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 8 15 0] -69.9514 [1.000] -69.6842 [1.000] -36.0454 [1.000] -35.9955 [1.000] -35.9585 [1.000] -[kpt 8 15 1] -35.7394 [1.000] -35.6973 [1.000] -35.6889 [1.000] 13.5349 [1.000] 13.5851 [1.000] -[kpt 8 15 2] 15.1024 [1.000] 15.2463 [1.000] 15.8595 [1.000] 15.9436 [1.000] 16.5141 [1.000] -[kpt 8 15 3] 16.6459 [1.000] 17.4825 [1.000] 17.5844 [1.000] 18.4419 [0.000] 18.5961 [0.000] -[kpt 8 15 4] 31.9717 [0.000] 31.9977 [0.000] 35.4053 [0.000] 35.4224 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 8 15 0] -67.2646 [1.000] -67.2050 [1.000] -33.4691 [1.000] -33.4491 [1.000] -33.3454 [1.000] -[kpt 8 15 1] -33.2871 [1.000] -33.2737 [1.000] -33.2535 [1.000] 14.1796 [1.000] 14.1865 [1.000] -[kpt 8 15 2] 17.0784 [1.000] 17.0870 [1.000] 17.6372 [1.000] 17.6615 [1.000] 18.5094 [0.000] -[kpt 8 15 3] 18.5417 [0.000] 19.5115 [0.000] 19.5421 [0.000] 20.6863 [0.000] 20.7197 [0.000] -[kpt 8 15 4] 32.7426 [0.000] 32.7478 [0.000] 36.0342 [0.000] 36.0401 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.000000 0.250000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 9 15 0] -69.9564 [1.000] -69.6806 [1.000] -36.0816 [1.000] -35.9971 [1.000] -35.9785 [1.000] -[kpt 9 15 1] -35.7297 [1.000] -35.6783 [1.000] -35.6421 [1.000] 11.9241 [1.000] 13.9659 [1.000] -[kpt 9 15 2] 14.4986 [1.000] 15.3329 [1.000] 15.7433 [1.000] 16.2690 [1.000] 16.9097 [1.000] -[kpt 9 15 3] 16.9971 [1.000] 17.1506 [1.000] 17.2358 [1.000] 18.4819 [0.000] 23.2810 [0.000] -[kpt 9 15 4] 25.9999 [0.000] 31.8692 [0.000] 33.8418 [0.000] 35.1686 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 9 15 0] -67.2832 [1.000] -67.1880 [1.000] -33.5529 [1.000] -33.4035 [1.000] -33.4010 [1.000] -[kpt 9 15 1] -33.3129 [1.000] -33.2302 [1.000] -33.1570 [1.000] 12.1784 [1.000] 15.5768 [1.000] -[kpt 9 15 2] 16.1211 [1.000] 17.0575 [1.000] 17.4141 [1.000] 18.0500 [1.000] 18.8227 [0.000] -[kpt 9 15 3] 19.0911 [0.000] 19.4254 [0.000] 19.8521 [0.000] 20.6147 [0.000] 24.2613 [0.000] -[kpt 9 15 4] 27.0522 [0.000] 32.4006 [0.000] 34.4866 [0.000] 35.8308 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.000000 0.250000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 10 15 0] -69.9515 [1.000] -69.6818 [1.000] -36.0915 [1.000] -36.0333 [1.000] -35.9633 [1.000] -[kpt 10 15 1] -35.7133 [1.000] -35.6900 [1.000] -35.6529 [1.000] 12.8403 [1.000] 13.8847 [1.000] -[kpt 10 15 2] 15.0897 [1.000] 15.2195 [1.000] 15.7001 [1.000] 15.8289 [1.000] 16.7975 [1.000] -[kpt 10 15 3] 16.9908 [1.000] 17.5027 [1.000] 17.6521 [1.000] 18.3995 [0.000] 20.9617 [0.000] -[kpt 10 15 4] 26.9362 [0.000] 31.1361 [0.000] 33.7813 [0.000] 35.5981 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 10 15 0] -67.2695 [1.000] -67.1976 [1.000] -33.5631 [1.000] -33.4780 [1.000] -33.3677 [1.000] -[kpt 10 15 1] -33.2619 [1.000] -33.2583 [1.000] -33.1705 [1.000] 13.3132 [1.000] 15.2210 [1.000] -[kpt 10 15 2] 16.6922 [1.000] 16.9142 [1.000] 17.3339 [1.000] 17.4147 [1.000] 18.8718 [0.000] -[kpt 10 15 3] 19.2800 [0.000] 19.6620 [0.000] 20.0692 [0.000] 20.5165 [0.000] 22.3023 [0.000] -[kpt 10 15 4] 27.9878 [0.000] 31.9403 [0.000] 34.3517 [0.000] 36.0930 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.000000 0.250000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 11 15 0] -69.9495 [1.000] -69.6823 [1.000] -36.0841 [1.000] -36.0613 [1.000] -35.9566 [1.000] -[kpt 11 15 1] -35.6953 [1.000] -35.6927 [1.000] -35.6695 [1.000] 13.5243 [1.000] 13.5285 [1.000] -[kpt 11 15 2] 15.3235 [1.000] 15.3507 [1.000] 15.5375 [1.000] 15.6770 [1.000] 16.9241 [1.000] -[kpt 11 15 3] 16.9417 [1.000] 18.0759 [1.000] 18.1135 [0.996] 18.6584 [0.000] 18.7626 [0.000] -[kpt 11 15 4] 28.8072 [0.000] 28.8219 [0.000] 36.2180 [0.000] 36.3965 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 11 15 0] -67.2625 [1.000] -67.2029 [1.000] -33.5410 [1.000] -33.5342 [1.000] -33.3431 [1.000] -[kpt 11 15 1] -33.2848 [1.000] -33.2103 [1.000] -33.2033 [1.000] 14.4280 [1.000] 14.4302 [1.000] -[kpt 11 15 2] 17.0219 [1.000] 17.0298 [1.000] 17.1574 [1.000] 17.1625 [1.000] 19.1004 [0.000] -[kpt 11 15 3] 19.1122 [0.000] 20.1594 [0.000] 20.1709 [0.000] 20.6896 [0.000] 20.7197 [0.000] -[kpt 11 15 4] 29.7588 [0.000] 29.7601 [0.000] 36.6954 [0.000] 36.7961 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.000000 0.375000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 12 15 0] -69.9488 [1.000] -69.6808 [1.000] -36.1185 [1.000] -36.0846 [1.000] -35.9572 [1.000] -[kpt 12 15 1] -35.6923 [1.000] -35.6811 [1.000] -35.6457 [1.000] 13.1367 [1.000] 13.5878 [1.000] -[kpt 12 15 2] 14.9579 [1.000] 15.2031 [1.000] 15.9029 [1.000] 16.7257 [1.000] 16.9661 [1.000] -[kpt 12 15 3] 17.2663 [1.000] 17.3204 [1.000] 18.1514 [0.926] 18.5781 [0.000] 20.5214 [0.000] -[kpt 12 15 4] 25.5891 [0.000] 28.4455 [0.000] 35.3433 [0.000] 35.7965 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 12 15 0] -67.2632 [1.000] -67.1997 [1.000] -33.5987 [1.000] -33.5526 [1.000] -33.3503 [1.000] -[kpt 12 15 1] -33.2749 [1.000] -33.2053 [1.000] -33.1572 [1.000] 13.9728 [1.000] 14.8908 [1.000] -[kpt 12 15 2] 16.6161 [1.000] 16.8692 [1.000] 17.4189 [1.000] 17.6865 [1.000] 19.1984 [0.000] -[kpt 12 15 3] 19.5639 [0.000] 19.9630 [0.000] 20.2309 [0.000] 20.7236 [0.000] 21.7500 [0.000] -[kpt 12 15 4] 26.8724 [0.000] 29.4350 [0.000] 35.9060 [0.000] 36.1014 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.000000 0.375000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 13 15 0] -69.9476 [1.000] -69.6804 [1.000] -36.1197 [1.000] -36.1141 [1.000] -35.9546 [1.000] -[kpt 13 15 1] -35.6933 [1.000] -35.6589 [1.000] -35.6532 [1.000] 13.3240 [1.000] 13.3460 [1.000] -[kpt 13 15 2] 14.9432 [1.000] 14.9491 [1.000] 16.5440 [1.000] 16.7083 [1.000] 17.1303 [1.000] -[kpt 13 15 3] 17.1850 [1.000] 18.4774 [0.000] 18.4864 [0.000] 18.7462 [0.000] 18.8000 [0.000] -[kpt 13 15 4] 26.4385 [0.000] 26.4389 [0.000] 36.2351 [0.000] 36.2420 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 13 15 0] -67.2604 [1.000] -67.2008 [1.000] -33.5969 [1.000] -33.5953 [1.000] -33.3408 [1.000] -[kpt 13 15 1] -33.2825 [1.000] -33.1707 [1.000] -33.1691 [1.000] 14.4708 [1.000] 14.4819 [1.000] -[kpt 13 15 2] 16.5928 [1.000] 16.5945 [1.000] 17.9567 [1.000] 17.9637 [1.000] 19.4991 [0.000] -[kpt 13 15 3] 19.5008 [0.000] 20.4432 [0.000] 20.4734 [0.000] 20.6098 [0.000] 20.6126 [0.000] -[kpt 13 15 4] 27.6276 [0.000] 27.6316 [0.000] 36.3795 [0.000] 36.3811 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.000000 0.500000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 14 15 0] -69.9469 [1.000] -69.6796 [1.000] -36.1338 [1.000] -36.1338 [1.000] -35.9538 [1.000] -[kpt 14 15 1] -35.6925 [1.000] -35.6470 [1.000] -35.6470 [1.000] 13.2301 [1.000] 13.2593 [1.000] -[kpt 14 15 2] 14.8080 [1.000] 14.8081 [1.000] 17.1857 [1.000] 17.2457 [1.000] 17.2540 [1.000] -[kpt 14 15 3] 17.4699 [1.000] 18.6059 [0.000] 18.6059 [0.000] 18.6183 [0.000] 18.6184 [0.000] -[kpt 14 15 4] 25.4971 [0.000] 25.5075 [0.000] 36.1642 [0.000] 36.1652 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 14 15 0] -67.2595 [1.000] -67.1999 [1.000] -33.6176 [1.000] -33.6176 [1.000] -33.3398 [1.000] -[kpt 14 15 1] -33.2815 [1.000] -33.1573 [1.000] -33.1573 [1.000] 14.4442 [1.000] 14.4582 [1.000] -[kpt 14 15 2] 16.4412 [1.000] 16.4412 [1.000] 18.7210 [0.000] 18.7210 [0.000] 19.6281 [0.000] -[kpt 14 15 3] 19.6352 [0.000] 20.0038 [0.000] 20.0433 [0.000] 20.7691 [0.000] 20.7691 [0.000] -[kpt 14 15 4] 26.8455 [0.000] 26.8527 [0.000] 36.2283 [0.000] 36.2292 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.125000 0.125000 0.125000 - - -------------- SPIN UP --------------- - -[kpt 15 15 0] -69.9654 [1.000] -69.6774 [1.000] -36.0356 [1.000] -36.0356 [1.000] -35.9858 [1.000] -[kpt 15 15 1] -35.6978 [1.000] -35.6461 [1.000] -35.6461 [1.000] 10.5969 [1.000] 13.7504 [1.000] -[kpt 15 15 2] 13.7504 [1.000] 15.6878 [1.000] 15.6878 [1.000] 16.4858 [1.000] 17.0964 [1.000] -[kpt 15 15 3] 17.0964 [1.000] 17.1057 [1.000] 18.1238 [1.011] 18.1238 [1.011] 26.7087 [0.000] -[kpt 15 15 4] 26.7087 [0.000] 27.8218 [0.000] 36.2888 [0.000] 36.2892 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 15 15 0] -67.3045 [1.000] -67.1731 [1.000] -33.4933 [1.000] -33.4933 [1.000] -33.4049 [1.000] -[kpt 15 15 1] -33.2597 [1.000] -33.1688 [1.000] -33.1688 [1.000] 10.7706 [1.000] 15.4613 [1.000] -[kpt 15 15 2] 15.4613 [1.000] 17.4777 [1.000] 17.4777 [1.000] 18.3853 [0.000] 18.9140 [0.000] -[kpt 15 15 3] 19.6646 [0.000] 19.6646 [0.000] 20.1747 [0.000] 20.1747 [0.000] 27.4058 [0.000] -[kpt 15 15 4] 27.4058 [0.000] 28.4098 [0.000] 36.9591 [0.000] 36.9598 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.125000 0.125000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 16 15 0] -69.9594 [1.000] -69.6798 [1.000] -36.0550 [1.000] -36.0104 [1.000] -35.9796 [1.000] -[kpt 16 15 1] -35.7217 [1.000] -35.6682 [1.000] -35.6505 [1.000] 11.4550 [1.000] 14.0718 [1.000] -[kpt 16 15 2] 14.0779 [1.000] 15.5399 [1.000] 15.5784 [1.000] 16.3908 [1.000] 16.8758 [1.000] -[kpt 16 15 3] 16.9779 [1.000] 17.2808 [1.000] 17.5479 [1.000] 18.1739 [0.163] 23.7104 [0.000] -[kpt 16 15 4] 28.0616 [0.000] 28.7712 [0.000] 36.4929 [0.000] 36.8610 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 16 15 0] -67.2906 [1.000] -67.1830 [1.000] -33.5168 [1.000] -33.4549 [1.000] -33.3713 [1.000] -[kpt 16 15 1] -33.3135 [1.000] -33.2037 [1.000] -33.1727 [1.000] 11.6559 [1.000] 15.6563 [1.000] -[kpt 16 15 2] 15.8309 [1.000] 17.2818 [1.000] 17.3499 [1.000] 18.1503 [0.948] 18.8640 [0.000] -[kpt 16 15 3] 19.3367 [0.000] 19.5032 [0.000] 19.8898 [0.000] 20.2514 [0.000] 24.7171 [0.000] -[kpt 16 15 4] 28.8730 [0.000] 29.4326 [0.000] 36.9358 [0.000] 37.4548 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.125000 0.125000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 17 15 0] -69.9532 [1.000] -69.6823 [1.000] -36.0603 [1.000] -35.9955 [1.000] -35.9814 [1.000] -[kpt 17 15 1] -35.7272 [1.000] -35.6941 [1.000] -35.6653 [1.000] 12.6393 [1.000] 14.1955 [1.000] -[kpt 17 15 2] 14.5350 [1.000] 15.3863 [1.000] 15.6043 [1.000] 15.9772 [1.000] 16.6478 [1.000] -[kpt 17 15 3] 16.9956 [1.000] 17.3627 [1.000] 17.7053 [1.000] 17.9637 [1.000] 20.8589 [0.000] -[kpt 17 15 4] 29.8577 [0.000] 30.4476 [0.000] 34.0562 [0.000] 35.0456 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 17 15 0] -67.2732 [1.000] -67.1963 [1.000] -33.5158 [1.000] -33.4226 [1.000] -33.3998 [1.000] -[kpt 17 15 1] -33.2860 [1.000] -33.2553 [1.000] -33.1970 [1.000] 12.9583 [1.000] 15.3755 [1.000] -[kpt 17 15 2] 16.3519 [1.000] 17.1700 [1.000] 17.2841 [1.000] 17.7243 [1.000] 18.9205 [0.000] -[kpt 17 15 3] 18.9390 [0.000] 19.3923 [0.000] 20.0519 [0.000] 20.1851 [0.000] 22.3260 [0.000] -[kpt 17 15 4] 30.7101 [0.000] 31.1283 [0.000] 34.6926 [0.000] 35.6148 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.125000 0.125000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 18 15 0] -69.9506 [1.000] -69.6834 [1.000] -36.0563 [1.000] -36.0107 [1.000] -35.9677 [1.000] -[kpt 18 15 1] -35.7223 [1.000] -35.7066 [1.000] -35.6760 [1.000] 13.6764 [1.000] 13.7086 [1.000] -[kpt 18 15 2] 14.9850 [1.000] 15.0653 [1.000] 15.8077 [1.000] 15.8165 [1.000] 16.6065 [1.000] -[kpt 18 15 3] 16.7129 [1.000] 17.5748 [1.000] 17.6950 [1.000] 18.7548 [0.000] 18.8553 [0.000] -[kpt 18 15 4] 31.8503 [0.000] 31.8896 [0.000] 32.5505 [0.000] 32.5581 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 18 15 0] -67.2637 [1.000] -67.2041 [1.000] -33.4907 [1.000] -33.4748 [1.000] -33.3559 [1.000] -[kpt 18 15 1] -33.2977 [1.000] -33.2457 [1.000] -33.2296 [1.000] 14.3533 [1.000] 14.3577 [1.000] -[kpt 18 15 2] 16.8528 [1.000] 16.8574 [1.000] 17.4845 [1.000] 17.4895 [1.000] 18.7034 [0.000] -[kpt 18 15 3] 18.7260 [0.000] 19.7770 [0.000] 19.7998 [0.000] 20.8221 [0.000] 20.8503 [0.000] -[kpt 18 15 4] 32.6556 [0.000] 32.6625 [0.000] 33.1968 [0.000] 33.2004 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.125000 0.250000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 19 15 0] -69.9550 [1.000] -69.6805 [1.000] -36.0702 [1.000] -36.0092 [1.000] -35.9927 [1.000] -[kpt 19 15 1] -35.7193 [1.000] -35.6791 [1.000] -35.6521 [1.000] 12.2028 [1.000] 14.1632 [1.000] -[kpt 19 15 2] 14.5397 [1.000] 15.2705 [1.000] 15.4682 [1.000] 15.7779 [1.000] 17.0373 [1.000] -[kpt 19 15 3] 17.2236 [1.000] 17.3060 [1.000] 17.5464 [1.000] 18.1985 [-0.033] 23.8462 [0.000] -[kpt 19 15 4] 26.0755 [0.000] 29.4590 [0.000] 33.9845 [0.000] 36.9545 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 19 15 0] -67.2802 [1.000] -67.1893 [1.000] -33.5375 [1.000] -33.4413 [1.000] -33.4170 [1.000] -[kpt 19 15 1] -33.2848 [1.000] -33.2234 [1.000] -33.1709 [1.000] 12.4595 [1.000] 15.7822 [1.000] -[kpt 19 15 2] 16.1580 [1.000] 16.9768 [1.000] 17.1496 [1.000] 17.4539 [1.000] 19.3051 [0.000] -[kpt 19 15 3] 19.4634 [0.000] 19.5146 [0.000] 19.8246 [0.000] 20.2978 [0.000] 24.8727 [0.000] -[kpt 19 15 4] 27.1110 [0.000] 30.1674 [0.000] 34.6016 [0.000] 37.3018 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.125000 0.250000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 20 15 0] -69.9506 [1.000] -69.6812 [1.000] -36.0836 [1.000] -36.0366 [1.000] -35.9791 [1.000] -[kpt 20 15 1] -35.7088 [1.000] -35.6933 [1.000] -35.6581 [1.000] 13.0970 [1.000] 14.0947 [1.000] -[kpt 20 15 2] 14.9680 [1.000] 15.1309 [1.000] 15.5053 [1.000] 15.5716 [1.000] 16.9785 [1.000] -[kpt 20 15 3] 17.0199 [1.000] 17.4042 [1.000] 18.1014 [0.997] 18.2402 [0.001] 21.5281 [0.000] -[kpt 20 15 4] 27.0751 [0.000] 30.9242 [0.000] 31.2987 [0.000] 35.0466 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 20 15 0] -67.2678 [1.000] -67.1976 [1.000] -33.5518 [1.000] -33.4860 [1.000] -33.3946 [1.000] -[kpt 20 15 1] -33.2656 [1.000] -33.2394 [1.000] -33.1793 [1.000] 13.5732 [1.000] 15.4335 [1.000] -[kpt 20 15 2] 16.5566 [1.000] 16.8066 [1.000] 17.0731 [1.000] 17.1812 [1.000] 19.1263 [0.000] -[kpt 20 15 3] 19.3551 [0.000] 19.9360 [0.000] 20.2199 [0.000] 20.2421 [0.000] 22.8810 [0.000] -[kpt 20 15 4] 28.0948 [0.000] 31.6100 [0.000] 32.0721 [0.000] 35.5336 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.125000 0.250000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 21 15 0] -69.9487 [1.000] -69.6815 [1.000] -36.0828 [1.000] -36.0584 [1.000] -35.9687 [1.000] -[kpt 21 15 1] -35.7096 [1.000] -35.6911 [1.000] -35.6642 [1.000] 13.7330 [1.000] 13.7449 [1.000] -[kpt 21 15 2] 15.0709 [1.000] 15.0807 [1.000] 15.5842 [1.000] 15.7057 [1.000] 16.9527 [1.000] -[kpt 21 15 3] 16.9696 [1.000] 17.6938 [1.000] 17.8142 [1.000] 19.4020 [0.000] 19.4401 [0.000] -[kpt 21 15 4] 28.9631 [0.000] 28.9803 [0.000] 32.8063 [0.000] 32.8309 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 21 15 0] -67.2617 [1.000] -67.2020 [1.000] -33.5388 [1.000] -33.5314 [1.000] -33.3577 [1.000] -[kpt 21 15 1] -33.2999 [1.000] -33.2071 [1.000] -33.1991 [1.000] 14.6494 [1.000] 14.6540 [1.000] -[kpt 21 15 2] 16.7184 [1.000] 16.7329 [1.000] 17.1333 [1.000] 17.1473 [1.000] 19.1853 [0.000] -[kpt 21 15 3] 19.1928 [0.000] 20.0620 [0.000] 20.0845 [0.000] 21.2044 [0.000] 21.2192 [0.000] -[kpt 21 15 4] 29.8811 [0.000] 29.8831 [0.000] 33.4275 [0.000] 33.4341 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.125000 0.375000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 22 15 0] -69.9480 [1.000] -69.6801 [1.000] -36.1055 [1.000] -36.0802 [1.000] -35.9696 [1.000] -[kpt 22 15 1] -35.7058 [1.000] -35.6765 [1.000] -35.6574 [1.000] 13.3906 [1.000] 13.7912 [1.000] -[kpt 22 15 2] 14.9144 [1.000] 15.0780 [1.000] 15.8071 [1.000] 16.2050 [1.000] 17.0667 [1.000] -[kpt 22 15 3] 17.1888 [1.000] 17.3243 [1.000] 18.1186 [1.001] 18.9566 [0.000] 21.3799 [0.000] -[kpt 22 15 4] 25.6376 [0.000] 28.6003 [0.000] 32.1188 [0.000] 35.2552 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 22 15 0] -67.2621 [1.000] -67.1992 [1.000] -33.5815 [1.000] -33.5466 [1.000] -33.3698 [1.000] -[kpt 22 15 1] -33.2824 [1.000] -33.2034 [1.000] -33.1730 [1.000] 14.2381 [1.000] 15.1063 [1.000] -[kpt 22 15 2] 16.5475 [1.000] 16.7130 [1.000] 17.2539 [1.000] 17.3016 [1.000] 19.3497 [0.000] -[kpt 22 15 3] 19.6119 [0.000] 19.9673 [0.000] 20.3119 [0.000] 20.7889 [0.000] 22.6281 [0.000] -[kpt 22 15 4] 26.8831 [0.000] 29.5488 [0.000] 32.7171 [0.000] 35.5818 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.125000 0.375000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 23 15 0] -69.9469 [1.000] -69.6796 [1.000] -36.1092 [1.000] -36.1029 [1.000] -35.9649 [1.000] -[kpt 23 15 1] -35.7052 [1.000] -35.6677 [1.000] -35.6597 [1.000] 13.5382 [1.000] 13.5723 [1.000] -[kpt 23 15 2] 14.8869 [1.000] 14.8953 [1.000] 16.3464 [1.000] 16.4695 [1.000] 17.1525 [1.000] -[kpt 23 15 3] 17.2074 [1.000] 17.6711 [1.000] 17.7822 [1.000] 20.0063 [0.000] 20.0141 [0.000] -[kpt 23 15 4] 26.5423 [0.000] 26.5435 [0.000] 33.7398 [0.000] 33.7625 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 23 15 0] -67.2596 [1.000] -67.1999 [1.000] -33.5825 [1.000] -33.5807 [1.000] -33.3529 [1.000] -[kpt 23 15 1] -33.2949 [1.000] -33.1821 [1.000] -33.1799 [1.000] 14.7072 [1.000] 14.7208 [1.000] -[kpt 23 15 2] 16.5082 [1.000] 16.5115 [1.000] 17.6037 [1.000] 17.6112 [1.000] 19.5566 [0.000] -[kpt 23 15 3] 19.5618 [0.000] 20.1043 [0.000] 20.1330 [0.000] 21.5600 [0.000] 21.5645 [0.000] -[kpt 23 15 4] 27.6857 [0.000] 27.6892 [0.000] 34.2218 [0.000] 34.2274 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.125000 0.500000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 24 15 0] -69.9461 [1.000] -69.6788 [1.000] -36.1201 [1.000] -36.1201 [1.000] -35.9630 [1.000] -[kpt 24 15 1] -35.7018 [1.000] -35.6594 [1.000] -35.6594 [1.000] 13.4435 [1.000] 13.4835 [1.000] -[kpt 24 15 2] 14.7781 [1.000] 14.7781 [1.000] 17.2089 [1.000] 17.2328 [1.000] 17.2328 [1.000] -[kpt 24 15 3] 17.2510 [1.000] 17.2892 [1.000] 17.4753 [1.000] 20.2802 [0.000] 20.2802 [0.000] -[kpt 24 15 4] 25.5407 [0.000] 25.5507 [0.000] 34.6246 [0.000] 34.6263 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 24 15 0] -67.2587 [1.000] -67.1991 [1.000] -33.5997 [1.000] -33.5996 [1.000] -33.3503 [1.000] -[kpt 24 15 1] -33.2921 [1.000] -33.1738 [1.000] -33.1737 [1.000] 14.6777 [1.000] 14.6940 [1.000] -[kpt 24 15 2] 16.3837 [1.000] 16.3837 [1.000] 18.1043 [0.996] 18.1044 [0.996] 19.6817 [0.000] -[kpt 24 15 3] 19.6915 [0.000] 20.0107 [0.000] 20.0493 [0.000] 21.6713 [0.000] 21.6713 [0.000] -[kpt 24 15 4] 26.8485 [0.000] 26.8556 [0.000] 34.9267 [0.000] 34.9267 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.250000 0.250000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 25 15 0] -69.9517 [1.000] -69.6801 [1.000] -36.0404 [1.000] -36.0404 [1.000] -36.0209 [1.000] -[kpt 25 15 1] -35.6999 [1.000] -35.6789 [1.000] -35.6789 [1.000] 12.9361 [1.000] 14.6410 [1.000] -[kpt 25 15 2] 14.6410 [1.000] 15.1236 [1.000] 15.1236 [1.000] 15.1427 [1.000] 17.1819 [1.000] -[kpt 25 15 3] 17.1819 [1.000] 17.6682 [1.000] 17.6682 [1.000] 18.2804 [0.000] 25.2260 [0.000] -[kpt 25 15 4] 25.2260 [0.000] 27.5794 [0.000] 34.1307 [0.000] 34.1307 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 25 15 0] -67.2724 [1.000] -67.1930 [1.000] -33.4940 [1.000] -33.4940 [1.000] -33.4618 [1.000] -[kpt 25 15 1] -33.2451 [1.000] -33.2109 [1.000] -33.2109 [1.000] 13.2310 [1.000] 16.2440 [1.000] -[kpt 25 15 2] 16.2440 [1.000] 16.6800 [1.000] 16.7842 [1.000] 16.7842 [1.000] 19.7353 [0.000] -[kpt 25 15 3] 19.7353 [0.000] 19.7843 [0.000] 19.7843 [0.000] 20.1786 [0.000] 26.2722 [0.000] -[kpt 25 15 4] 26.2722 [0.000] 28.4249 [0.000] 34.6781 [0.000] 34.6781 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.250000 0.250000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 26 15 0] -69.9483 [1.000] -69.6798 [1.000] -36.0699 [1.000] -36.0474 [1.000] -36.0051 [1.000] -[kpt 26 15 1] -35.7111 [1.000] -35.6909 [1.000] -35.6717 [1.000] 13.7118 [1.000] 14.4995 [1.000] -[kpt 26 15 2] 14.7528 [1.000] 14.9709 [1.000] 15.1615 [1.000] 15.3194 [1.000] 17.1213 [1.000] -[kpt 26 15 3] 17.2713 [1.000] 17.3517 [1.000] 17.7380 [1.000] 19.1666 [0.000] 22.6416 [0.000] -[kpt 26 15 4] 27.0420 [0.000] 28.3587 [0.000] 31.5072 [0.000] 32.3046 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 26 15 0] -67.2637 [1.000] -67.1976 [1.000] -33.5296 [1.000] -33.5076 [1.000] -33.4310 [1.000] -[kpt 26 15 1] -33.2702 [1.000] -33.2176 [1.000] -33.2019 [1.000] 14.2465 [1.000] 15.8268 [1.000] -[kpt 26 15 2] 16.3345 [1.000] 16.5800 [1.000] 16.6895 [1.000] 16.8438 [1.000] 19.4896 [0.000] -[kpt 26 15 3] 19.5931 [0.000] 19.9594 [0.000] 19.9904 [0.000] 20.9870 [0.000] 23.9247 [0.000] -[kpt 26 15 4] 28.0305 [0.000] 29.1603 [0.000] 32.2265 [0.000] 32.9435 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.250000 0.250000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 27 15 0] -69.9469 [1.000] -69.6797 [1.000] -36.0812 [1.000] -36.0586 [1.000] -35.9879 [1.000] -[kpt 27 15 1] -35.7270 [1.000] -35.6897 [1.000] -35.6667 [1.000] 14.0955 [1.000] 14.1576 [1.000] -[kpt 27 15 2] 14.8363 [1.000] 14.8705 [1.000] 15.4200 [1.000] 15.5666 [1.000] 17.0965 [1.000] -[kpt 27 15 3] 17.1291 [1.000] 17.4772 [1.000] 17.6339 [1.000] 20.5031 [0.000] 20.5087 [0.000] -[kpt 27 15 4] 29.1368 [0.000] 29.1543 [0.000] 30.0067 [0.000] 30.0301 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 27 15 0] -67.2596 [1.000] -67.2000 [1.000] -33.5377 [1.000] -33.5309 [1.000] -33.3790 [1.000] -[kpt 27 15 1] -33.3208 [1.000] -33.2069 [1.000] -33.1999 [1.000] 15.1252 [1.000] 15.1382 [1.000] -[kpt 27 15 2] 16.4202 [1.000] 16.4434 [1.000] 16.8659 [1.000] 16.8933 [1.000] 19.4651 [0.000] -[kpt 27 15 3] 19.4682 [0.000] 20.0224 [0.000] 20.0496 [0.000] 22.1123 [0.000] 22.1164 [0.000] -[kpt 27 15 4] 30.0173 [0.000] 30.0174 [0.000] 30.7310 [0.000] 30.7394 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.250000 0.375000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 28 15 0] -69.9460 [1.000] -69.6784 [1.000] -36.0708 [1.000] -36.0699 [1.000] -35.9991 [1.000] -[kpt 28 15 1] -35.7226 [1.000] -35.6890 [1.000] -35.6811 [1.000] 14.0595 [1.000] 14.2645 [1.000] -[kpt 28 15 2] 14.8246 [1.000] 14.9000 [1.000] 15.4195 [1.000] 15.5215 [1.000] 17.2235 [1.000] -[kpt 28 15 3] 17.3124 [1.000] 17.3227 [1.000] 17.6302 [1.000] 20.2171 [0.000] 23.0597 [0.000] -[kpt 28 15 4] 25.7486 [0.000] 29.0390 [0.000] 29.1181 [0.000] 32.5496 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 28 15 0] -67.2594 [1.000] -67.1978 [1.000] -33.5329 [1.000] -33.5325 [1.000] -33.4152 [1.000] -[kpt 28 15 1] -33.2915 [1.000] -33.2180 [1.000] -33.2092 [1.000] 14.9466 [1.000] 15.6135 [1.000] -[kpt 28 15 2] 16.3931 [1.000] 16.4394 [1.000] 16.6697 [1.000] 16.8706 [1.000] 19.6558 [0.000] -[kpt 28 15 3] 19.7728 [0.000] 19.9674 [0.000] 20.0060 [0.000] 21.8710 [0.000] 24.2135 [0.000] -[kpt 28 15 4] 26.8845 [0.000] 29.7909 [0.000] 29.9612 [0.000] 33.1134 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.250000 0.375000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 29 15 0] -69.9450 [1.000] -69.6778 [1.000] -36.0822 [1.000] -36.0740 [1.000] -35.9888 [1.000] -[kpt 29 15 1] -35.7299 [1.000] -35.6915 [1.000] -35.6811 [1.000] 14.0648 [1.000] 14.1383 [1.000] -[kpt 29 15 2] 14.7931 [1.000] 14.8163 [1.000] 15.7586 [1.000] 15.8405 [1.000] 17.2179 [1.000] -[kpt 29 15 3] 17.3141 [1.000] 17.3652 [1.000] 17.5445 [1.000] 21.5832 [0.000] 21.5874 [0.000] -[kpt 29 15 4] 26.9223 [0.000] 26.9255 [0.000] 30.7168 [0.000] 30.7437 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 29 15 0] -67.2575 [1.000] -67.1979 [1.000] -33.5441 [1.000] -33.5415 [1.000] -33.3806 [1.000] -[kpt 29 15 1] -33.3229 [1.000] -33.2150 [1.000] -33.2120 [1.000] 15.3066 [1.000] 15.3283 [1.000] -[kpt 29 15 2] 16.3366 [1.000] 16.3466 [1.000] 16.9635 [1.000] 16.9779 [1.000] 19.7311 [0.000] -[kpt 29 15 3] 19.7456 [0.000] 20.0193 [0.000] 20.0515 [0.000] 22.9608 [0.000] 22.9611 [0.000] -[kpt 29 15 4] 27.9390 [0.000] 27.9418 [0.000] 31.3848 [0.000] 31.3921 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.250000 0.500000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 30 15 0] -69.9443 [1.000] -69.6770 [1.000] -36.0835 [1.000] -36.0835 [1.000] -35.9852 [1.000] -[kpt 30 15 1] -35.7242 [1.000] -35.6930 [1.000] -35.6930 [1.000] 13.9913 [1.000] 14.0668 [1.000] -[kpt 30 15 2] 14.7260 [1.000] 14.7260 [1.000] 16.1635 [1.000] 16.1635 [1.000] 17.2569 [1.000] -[kpt 30 15 3] 17.2637 [1.000] 17.3766 [1.000] 17.4883 [1.000] 22.2110 [0.000] 22.2110 [0.000] -[kpt 30 15 4] 25.7303 [0.000] 25.7401 [0.000] 31.9905 [0.000] 31.9951 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 30 15 0] -67.2567 [1.000] -67.1970 [1.000] -33.5490 [1.000] -33.5490 [1.000] -33.3757 [1.000] -[kpt 30 15 1] -33.3175 [1.000] -33.2208 [1.000] -33.2208 [1.000] 15.2807 [1.000] 15.3044 [1.000] -[kpt 30 15 2] 16.2593 [1.000] 16.2594 [1.000] 17.2456 [1.000] 17.2456 [1.000] 19.8204 [0.000] -[kpt 30 15 3] 19.8386 [0.000] 20.0276 [0.000] 20.0662 [0.000] 23.3818 [0.000] 23.3818 [0.000] -[kpt 30 15 4] 26.9193 [0.000] 26.9264 [0.000] 32.5493 [0.000] 32.5514 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.375000 0.375000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 31 15 0] -69.9440 [1.000] -69.6766 [1.000] -36.0596 [1.000] -36.0290 [1.000] -36.0290 [1.000] -[kpt 31 15 1] -35.7277 [1.000] -35.7277 [1.000] -35.6968 [1.000] 14.4349 [1.000] 14.7797 [1.000] -[kpt 31 15 2] 14.7797 [1.000] 14.9288 [1.000] 15.1625 [1.000] 15.1625 [1.000] 17.2911 [1.000] -[kpt 31 15 3] 17.2911 [1.000] 17.4565 [1.000] 17.4565 [1.000] 21.5852 [0.000] 25.0877 [0.000] -[kpt 31 15 4] 25.0877 [0.000] 27.5589 [0.000] 29.8729 [0.000] 29.8729 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 31 15 0] -67.2566 [1.000] -67.1964 [1.000] -33.5167 [1.000] -33.4623 [1.000] -33.4623 [1.000] -[kpt 31 15 1] -33.2850 [1.000] -33.2850 [1.000] -33.2302 [1.000] 15.7549 [1.000] 15.8679 [1.000] -[kpt 31 15 2] 16.2684 [1.000] 16.2684 [1.000] 16.4982 [1.000] 16.4982 [1.000] 19.9153 [0.000] -[kpt 31 15 3] 19.9153 [0.000] 19.9631 [0.000] 19.9631 [0.000] 23.0488 [0.000] 26.1188 [0.000] -[kpt 31 15 4] 26.1188 [0.000] 28.4334 [0.000] 30.6173 [0.000] 30.6173 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 32]: 0.375000 0.375000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 32 15 0] -69.9432 [1.000] -69.6759 [1.000] -36.0524 [1.000] -36.0446 [1.000] -36.0081 [1.000] -[kpt 32 15 1] -35.7474 [1.000] -35.7203 [1.000] -35.7124 [1.000] 14.4779 [1.000] 14.5560 [1.000] -[kpt 32 15 2] 14.8235 [1.000] 14.9503 [1.000] 15.2791 [1.000] 15.3937 [1.000] 17.2702 [1.000] -[kpt 32 15 3] 17.2998 [1.000] 17.4304 [1.000] 17.5000 [1.000] 23.2066 [0.000] 23.2137 [0.000] -[kpt 32 15 4] 27.3630 [0.000] 27.3797 [0.000] 28.4873 [0.000] 28.5303 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 32 15 0] -67.2555 [1.000] -67.1958 [1.000] -33.4977 [1.000] -33.4949 [1.000] -33.4020 [1.000] -[kpt 32 15 1] -33.3439 [1.000] -33.2617 [1.000] -33.2588 [1.000] 15.8496 [1.000] 15.8780 [1.000] -[kpt 32 15 2] 16.2679 [1.000] 16.3039 [1.000] 16.5165 [1.000] 16.5525 [1.000] 19.9179 [0.000] -[kpt 32 15 3] 19.9447 [0.000] 20.0172 [0.000] 20.0517 [0.000] 24.4192 [0.000] 24.4215 [0.000] -[kpt 32 15 4] 28.2617 [0.000] 28.2729 [0.000] 29.2817 [0.000] 29.2968 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 33]: 0.375000 0.500000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 33 15 0] -69.9424 [1.000] -69.6752 [1.000] -36.0390 [1.000] -36.0389 [1.000] -36.0073 [1.000] -[kpt 33 15 1] -35.7466 [1.000] -35.7345 [1.000] -35.7345 [1.000] 14.5945 [1.000] 14.7292 [1.000] -[kpt 33 15 2] 14.7419 [1.000] 14.7419 [1.000] 15.4147 [1.000] 15.4147 [1.000] 17.2765 [1.000] -[kpt 33 15 3] 17.2835 [1.000] 17.4676 [1.000] 17.5013 [1.000] 24.3779 [0.000] 24.3779 [0.000] -[kpt 33 15 4] 26.2093 [0.000] 26.2240 [0.000] 29.3102 [0.000] 29.3105 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 33 15 0] -67.2546 [1.000] -67.1950 [1.000] -33.4753 [1.000] -33.4752 [1.000] -33.4010 [1.000] -[kpt 33 15 1] -33.3429 [1.000] -33.2910 [1.000] -33.2910 [1.000] 15.9513 [1.000] 15.9863 [1.000] -[kpt 33 15 2] 16.1821 [1.000] 16.1821 [1.000] 16.6183 [1.000] 16.6183 [1.000] 19.9779 [0.000] -[kpt 33 15 3] 20.0090 [0.000] 20.0445 [0.000] 20.0831 [0.000] 25.4083 [0.000] 25.4083 [0.000] -[kpt 33 15 4] 27.2259 [0.000] 27.2358 [0.000] 30.0579 [0.000] 30.0585 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 34]: 0.500000 0.500000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 34 15 0] -69.9417 [1.000] -69.6744 [1.000] -36.0164 [1.000] -36.0164 [1.000] -36.0164 [1.000] -[kpt 34 15 1] -35.7558 [1.000] -35.7558 [1.000] -35.7558 [1.000] 14.8641 [1.000] 14.8641 [1.000] -[kpt 34 15 2] 14.8641 [1.000] 15.0369 [1.000] 15.0369 [1.000] 15.0369 [1.000] 17.2818 [1.000] -[kpt 34 15 3] 17.2818 [1.000] 17.5067 [1.000] 17.5067 [1.000] 26.7371 [0.000] 26.7371 [0.000] -[kpt 34 15 4] 26.7372 [0.000] 26.7724 [0.000] 26.7724 [0.000] 26.7724 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 34 15 0] -67.2538 [1.000] -67.1941 [1.000] -33.4114 [1.000] -33.4114 [1.000] -33.4114 [1.000] -[kpt 34 15 1] -33.3534 [1.000] -33.3534 [1.000] -33.3533 [1.000] 16.2532 [1.000] 16.2532 [1.000] -[kpt 34 15 2] 16.2532 [1.000] 16.2948 [1.000] 16.2948 [1.000] 16.2948 [1.000] 20.0515 [0.000] -[kpt 34 15 3] 20.0515 [0.000] 20.0902 [0.000] 20.0902 [0.000] 27.6439 [0.000] 27.6439 [0.000] -[kpt 34 15 4] 27.6439 [0.000] 27.6614 [0.000] 27.6614 [0.000] 27.6617 [0.000] - - - -Total charge in supercell = 31.99997003 - quench: [md: 0/100 scf: 15/200 step time: 1.14 scf time: 25.38 secs RMS[dV]: 5.29e-03 ] - - -average potential = 2.63e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps - -FERMI ENERGY = 18.16583563 eV -@@ EIGENVALUE SUM = -15.979984 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.323463 Ha -@@ VXC = -35.152911 Ha -@@ EXC = -29.206437 Ha -@@ TOTAL ENERGY = -250.347766 Ha -@@ estimated error = 1.39e-04 Ha -@@ TOTAL MAGNETIZATION = 4.11714467 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.36246078 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 16/200 step time: 1.16 scf time: 26.54 secs RMS[dV]: 3.57e-03 ] - - -average potential = -2.16e-16 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps - -FERMI ENERGY = 18.16399902 eV -@@ EIGENVALUE SUM = -15.981628 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.321508 Ha -@@ VXC = -35.151917 Ha -@@ EXC = -29.205723 Ha -@@ TOTAL ENERGY = -250.347733 Ha -@@ estimated error = 4.86e-05 Ha -@@ TOTAL MAGNETIZATION = 4.10824415 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.35029014 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 17/200 step time: 1.05 scf time: 27.59 secs RMS[dV]: 2.16e-03 ] - - -average potential = 9.43e-17 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps - -FERMI ENERGY = 18.19720210 eV -@@ EIGENVALUE SUM = -15.961830 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.345119 Ha -@@ VXC = -35.164867 Ha -@@ EXC = -29.215188 Ha -@@ TOTAL ENERGY = -250.348062 Ha -@@ estimated error = 5.96e-05 Ha -@@ TOTAL MAGNETIZATION = 4.23508421 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.50234674 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 18/200 step time: 1.45 scf time: 29.03 secs RMS[dV]: 2.23e-03 ] - - -average potential = 3.05e-16 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps - -FERMI ENERGY = 18.19780847 eV -@@ EIGENVALUE SUM = -15.960663 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.346611 Ha -@@ VXC = -35.165990 Ha -@@ EXC = -29.216017 Ha -@@ TOTAL ENERGY = -250.348092 Ha -@@ estimated error = 6.25e-06 Ha -@@ TOTAL MAGNETIZATION = 4.25094935 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.51623799 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 19/200 step time: 1.04 scf time: 30.07 secs RMS[dV]: 4.79e-04 ] - - -average potential = 4.44e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps - -FERMI ENERGY = 18.17936572 eV -@@ EIGENVALUE SUM = -15.954183 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.355891 Ha -@@ VXC = -35.175519 Ha -@@ EXC = -29.222960 Ha -@@ TOTAL ENERGY = -250.348307 Ha -@@ estimated error = 5.70e-06 Ha -@@ TOTAL MAGNETIZATION = 4.38712818 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.64085978 Bohr mag/cell -Charge density mixing: Broyden -WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 4 files = 8.5 Mb -WriteData: writing took 0.1 seconds, writing speed 72.891 Mbps -WriteRestart: writing took 0.3 seconds - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 - - -------------- SPIN UP --------------- - -[kpt 0 20 0] -69.9574 [1.000] -69.8191 [1.000] -36.0449 [1.000] -36.0449 [1.000] -36.0449 [1.000] -[kpt 0 20 1] -35.7485 [1.000] -35.7485 [1.000] -35.7485 [1.000] 9.6605 [1.000] 13.3332 [1.000] -[kpt 0 20 2] 13.3332 [1.000] 15.8346 [1.000] 15.8346 [1.000] 15.8346 [1.000] 17.1305 [1.000] -[kpt 0 20 3] 17.1305 [1.000] 18.2645 [0.000] 18.2645 [0.000] 18.2645 [0.000] 27.9614 [0.000] -[kpt 0 20 4] 27.9614 [0.000] 27.9614 [0.000] 33.7725 [0.000] 33.7725 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 0 20 0] -67.1543 [1.000] -67.0047 [1.000] -33.3303 [1.000] -33.3303 [1.000] -33.3303 [1.000] -[kpt 0 20 1] -33.0020 [1.000] -33.0020 [1.000] -33.0020 [1.000] 9.8174 [1.000] 15.1218 [1.000] -[kpt 0 20 2] 15.1218 [1.000] 17.8771 [1.000] 17.8771 [1.000] 17.8771 [1.000] 19.8727 [0.000] -[kpt 0 20 3] 19.8727 [0.000] 20.6263 [0.000] 20.6263 [0.000] 20.6263 [0.000] 28.2481 [0.000] -[kpt 0 20 4] 28.2481 [0.000] 28.2481 [0.000] 34.8540 [0.000] 34.8540 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.125000 - - -------------- SPIN UP --------------- - -[kpt 1 20 0] -69.9516 [1.000] -69.8235 [1.000] -36.0431 [1.000] -36.0330 [1.000] -36.0330 [1.000] -[kpt 1 20 1] -35.7693 [1.000] -35.7591 [1.000] -35.7591 [1.000] 9.9831 [1.000] 13.4711 [1.000] -[kpt 1 20 2] 13.4714 [1.000] 15.8332 [1.000] 15.8332 [1.000] 15.9225 [1.000] 16.9839 [1.000] -[kpt 1 20 3] 17.1876 [1.000] 18.0009 [1.000] 18.0009 [1.000] 18.1675 [0.899] 26.0675 [0.000] -[kpt 1 20 4] 28.5665 [0.000] 28.5665 [0.000] 33.8592 [0.000] 34.9898 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 1 20 0] -67.1478 [1.000] -67.0096 [1.000] -33.3287 [1.000] -33.3171 [1.000] -33.3171 [1.000] -[kpt 1 20 1] -33.0257 [1.000] -33.0138 [1.000] -33.0138 [1.000] 10.1426 [1.000] 15.2286 [1.000] -[kpt 1 20 2] 15.2859 [1.000] 17.8629 [1.000] 17.8629 [1.000] 17.9754 [1.000] 19.6804 [0.000] -[kpt 1 20 3] 19.9445 [0.000] 20.2718 [0.000] 20.2718 [0.000] 20.5152 [0.000] 26.6424 [0.000] -[kpt 1 20 4] 28.9477 [0.000] 28.9477 [0.000] 34.9118 [0.000] 35.8554 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 2 20 0] -69.9354 [1.000] -69.8361 [1.000] -36.0340 [1.000] -35.9997 [1.000] -35.9997 [1.000] -[kpt 2 20 1] -35.8242 [1.000] -35.7894 [1.000] -35.7894 [1.000] 10.9019 [1.000] 13.7881 [1.000] -[kpt 2 20 2] 13.8678 [1.000] 15.8593 [1.000] 15.8593 [1.000] 16.1749 [1.000] 16.5648 [1.000] -[kpt 2 20 3] 17.3497 [1.000] 17.3992 [1.000] 17.3992 [1.000] 17.8933 [1.000] 22.9556 [0.000] -[kpt 2 20 4] 30.1795 [0.000] 30.1795 [0.000] 34.1386 [0.000] 35.9893 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 2 20 0] -67.1297 [1.000] -67.0237 [1.000] -33.3196 [1.000] -33.2798 [1.000] -33.2798 [1.000] -[kpt 2 20 1] -33.0881 [1.000] -33.0475 [1.000] -33.0475 [1.000] 11.0779 [1.000] 15.3937 [1.000] -[kpt 2 20 2] 15.7611 [1.000] 17.8591 [1.000] 17.8591 [1.000] 18.2579 [0.000] 19.1337 [0.000] -[kpt 2 20 3] 19.5180 [0.000] 19.5180 [0.000] 20.1297 [0.000] 20.2016 [0.000] 23.9525 [0.000] -[kpt 2 20 4] 30.7220 [0.000] 30.7220 [0.000] 35.1046 [0.000] 36.6919 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.000000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 3 20 0] -69.9128 [1.000] -69.8551 [1.000] -36.0095 [1.000] -35.9509 [1.000] -35.9509 [1.000] -[kpt 3 20 1] -35.8944 [1.000] -35.8352 [1.000] -35.8352 [1.000] 12.2295 [1.000] 13.9651 [1.000] -[kpt 3 20 2] 14.4720 [1.000] 15.9362 [1.000] 15.9836 [1.000] 15.9836 [1.000] 16.5581 [1.000] -[kpt 3 20 3] 16.7654 [1.000] 16.7654 [1.000] 17.4883 [1.000] 17.6513 [1.000] 20.1993 [0.000] -[kpt 3 20 4] 32.4518 [0.000] 32.4518 [0.000] 34.6679 [0.000] 36.6901 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 3 20 0] -67.1037 [1.000] -67.0457 [1.000] -33.2930 [1.000] -33.2248 [1.000] -33.2248 [1.000] -[kpt 3 20 1] -33.1677 [1.000] -33.0989 [1.000] -33.0989 [1.000] 12.4844 [1.000] 15.1395 [1.000] -[kpt 3 20 2] 16.4946 [1.000] 17.9572 [1.000] 17.9572 [1.000] 18.3244 [0.000] 18.6882 [0.000] -[kpt 3 20 3] 18.7813 [0.000] 18.7813 [0.000] 19.7400 [0.000] 20.3772 [0.000] 21.8330 [0.000] -[kpt 3 20 4] 33.1075 [0.000] 33.1075 [0.000] 35.4910 [0.000] 37.2390 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.000000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 4 20 0] -69.8956 [1.000] -69.8708 [1.000] -35.9734 [1.000] -35.9492 [1.000] -35.9045 [1.000] -[kpt 4 20 1] -35.9045 [1.000] -35.8803 [1.000] -35.8803 [1.000] 13.4733 [1.000] 13.4806 [1.000] -[kpt 4 20 2] 15.1888 [1.000] 15.2087 [1.000] 16.2664 [1.000] 16.2664 [1.000] 16.2864 [1.000] -[kpt 4 20 3] 16.2864 [1.000] 17.0077 [1.000] 17.0296 [1.000] 18.3969 [0.000] 18.4147 [0.000] -[kpt 4 20 4] 35.1223 [0.000] 35.1223 [0.000] 35.1236 [0.000] 35.1236 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 4 20 0] -67.0787 [1.000] -67.0690 [1.000] -33.2460 [1.000] -33.2365 [1.000] -33.1659 [1.000] -[kpt 4 20 1] -33.1659 [1.000] -33.1563 [1.000] -33.1563 [1.000] 14.0405 [1.000] 14.0429 [1.000] -[kpt 4 20 2] 17.3887 [1.000] 17.3974 [1.000] 18.2452 [0.003] 18.2452 [0.003] 18.2528 [0.001] -[kpt 4 20 3] 18.2528 [0.001] 19.2033 [0.000] 19.2118 [0.000] 20.7767 [0.000] 20.7857 [0.000] -[kpt 4 20 4] 35.8193 [0.000] 35.8193 [0.000] 35.8201 [0.000] 35.8201 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.125000 0.125000 - - -------------- SPIN UP --------------- - -[kpt 5 20 0] -69.9462 [1.000] -69.8274 [1.000] -36.0617 [1.000] -36.0221 [1.000] -36.0025 [1.000] -[kpt 5 20 1] -35.8093 [1.000] -35.7688 [1.000] -35.7485 [1.000] 10.2962 [1.000] 13.5874 [1.000] -[kpt 5 20 2] 13.6219 [1.000] 15.6648 [1.000] 15.8052 [1.000] 16.1744 [1.000] 16.9878 [1.000] -[kpt 5 20 3] 17.1455 [1.000] 17.5632 [1.000] 17.7434 [1.000] 18.3037 [0.000] 26.1732 [0.000] -[kpt 5 20 4] 27.0158 [0.000] 29.1138 [0.000] 34.4610 [0.000] 36.1153 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 5 20 0] -67.1418 [1.000] -67.0139 [1.000] -33.3497 [1.000] -33.3048 [1.000] -33.2831 [1.000] -[kpt 5 20 1] -33.0707 [1.000] -33.0245 [1.000] -33.0021 [1.000] 10.4600 [1.000] 15.3837 [1.000] -[kpt 5 20 2] 15.3918 [1.000] 17.6686 [1.000] 17.8168 [1.000] 18.2522 [0.001] 19.6752 [0.000] -[kpt 5 20 3] 19.7460 [0.000] 19.8898 [0.000] 19.9305 [0.000] 20.6709 [0.000] 26.8331 [0.000] -[kpt 5 20 4] 27.6767 [0.000] 29.5533 [0.000] 35.3886 [0.000] 36.8320 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.125000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 6 20 0] -69.9311 [1.000] -69.8388 [1.000] -36.0693 [1.000] -35.9911 [1.000] -35.9577 [1.000] -[kpt 6 20 1] -35.8755 [1.000] -35.7966 [1.000] -35.7616 [1.000] 11.1801 [1.000] 13.8751 [1.000] -[kpt 6 20 2] 14.0096 [1.000] 15.5615 [1.000] 15.7564 [1.000] 16.5444 [1.000] 16.7354 [1.000] -[kpt 6 20 3] 16.9068 [1.000] 17.1927 [1.000] 17.2880 [1.000] 18.2027 [-0.048] 23.3069 [0.000] -[kpt 6 20 4] 28.0679 [0.000] 30.6123 [0.000] 34.8515 [0.000] 36.7851 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 6 20 0] -67.1249 [1.000] -67.0268 [1.000] -33.3589 [1.000] -33.2701 [1.000] -33.2326 [1.000] -[kpt 6 20 1] -33.1461 [1.000] -33.0555 [1.000] -33.0168 [1.000] 11.3686 [1.000] 15.5405 [1.000] -[kpt 6 20 2] 15.8282 [1.000] 17.5297 [1.000] 17.7243 [1.000] 18.6623 [0.000] 18.9671 [0.000] -[kpt 6 20 3] 19.2738 [0.000] 19.3144 [0.000] 20.0554 [0.000] 20.5488 [0.000] 24.3376 [0.000] -[kpt 6 20 4] 28.8749 [0.000] 31.1662 [0.000] 35.6662 [0.000] 37.2511 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.000000 0.125000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 7 20 0] -69.9103 [1.000] -69.8561 [1.000] -36.0555 [1.000] -35.9539 [1.000] -35.9459 [1.000] -[kpt 7 20 1] -35.8999 [1.000] -35.8386 [1.000] -35.7967 [1.000] 12.4255 [1.000] 14.0253 [1.000] -[kpt 7 20 2] 14.5461 [1.000] 15.6047 [1.000] 15.6190 [1.000] 16.2903 [1.000] 16.4767 [1.000] -[kpt 7 20 3] 16.7271 [1.000] 16.9833 [1.000] 17.6056 [1.000] 17.8863 [1.000] 20.4740 [0.000] -[kpt 7 20 4] 29.8829 [0.000] 32.7850 [0.000] 34.2757 [0.000] 35.4401 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 7 20 0] -67.1007 [1.000] -67.0470 [1.000] -33.3444 [1.000] -33.2300 [1.000] -33.2192 [1.000] -[kpt 7 20 1] -33.1725 [1.000] -33.1027 [1.000] -33.0560 [1.000] 12.7212 [1.000] 15.2579 [1.000] -[kpt 7 20 2] 16.4729 [1.000] 17.5470 [1.000] 17.5914 [1.000] 18.2676 [0.000] 18.8152 [0.000] -[kpt 7 20 3] 18.8227 [0.000] 19.1517 [0.000] 20.1790 [0.000] 20.3240 [0.000] 22.0603 [0.000] -[kpt 7 20 4] 30.7455 [0.000] 33.4319 [0.000] 34.9529 [0.000] 36.0947 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.000000 0.125000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 8 20 0] -69.8948 [1.000] -69.8700 [1.000] -36.0197 [1.000] -36.0114 [1.000] -35.9037 [1.000] -[kpt 8 20 1] -35.8795 [1.000] -35.8503 [1.000] -35.8419 [1.000] 13.5516 [1.000] 13.5570 [1.000] -[kpt 8 20 2] 15.1436 [1.000] 15.1586 [1.000] 15.8384 [1.000] 15.8459 [1.000] 16.5126 [1.000] -[kpt 8 20 3] 16.5235 [1.000] 17.4472 [1.000] 17.4562 [1.000] 18.4829 [0.000] 18.4987 [0.000] -[kpt 8 20 4] 31.9733 [0.000] 31.9762 [0.000] 35.3959 [0.000] 35.3977 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 8 20 0] -67.0778 [1.000] -67.0681 [1.000] -33.3021 [1.000] -33.2986 [1.000] -33.1649 [1.000] -[kpt 8 20 1] -33.1553 [1.000] -33.1128 [1.000] -33.1094 [1.000] 14.1968 [1.000] 14.1988 [1.000] -[kpt 8 20 2] 17.1616 [1.000] 17.1663 [1.000] 17.7813 [1.000] 17.7844 [1.000] 18.6480 [0.000] -[kpt 8 20 3] 18.6507 [0.000] 19.6789 [0.000] 19.6828 [0.000] 20.7986 [0.000] 20.8073 [0.000] -[kpt 8 20 4] 32.7898 [0.000] 32.7914 [0.000] 36.0837 [0.000] 36.0848 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.000000 0.250000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 9 20 0] -69.9194 [1.000] -69.8469 [1.000] -36.1023 [1.000] -35.9670 [1.000] -35.9585 [1.000] -[kpt 9 20 1] -35.8954 [1.000] -35.8172 [1.000] -35.7484 [1.000] 11.9254 [1.000] 13.9472 [1.000] -[kpt 9 20 2] 14.4844 [1.000] 15.2710 [1.000] 15.7038 [1.000] 16.2177 [1.000] 16.8427 [1.000] -[kpt 9 20 3] 16.9482 [1.000] 17.0613 [1.000] 17.1997 [1.000] 18.3993 [0.000] 23.2738 [0.000] -[kpt 9 20 4] 25.9774 [0.000] 31.8542 [0.000] 33.8368 [0.000] 35.1768 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 9 20 0] -67.1114 [1.000] -67.0361 [1.000] -33.3963 [1.000] -33.2429 [1.000] -33.2350 [1.000] -[kpt 9 20 1] -33.1675 [1.000] -33.0785 [1.000] -33.0021 [1.000] 12.1829 [1.000] 15.6375 [1.000] -[kpt 9 20 2] 16.1711 [1.000] 17.1903 [1.000] 17.5270 [1.000] 18.1854 [0.275] 18.9474 [0.000] -[kpt 9 20 3] 19.2414 [0.000] 19.5378 [0.000] 19.9597 [0.000] 20.7795 [0.000] 24.3113 [0.000] -[kpt 9 20 4] 27.1224 [0.000] 32.4414 [0.000] 34.5222 [0.000] 35.8499 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.000000 0.250000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 10 20 0] -69.9035 [1.000] -69.8591 [1.000] -36.1108 [1.000] -36.0325 [1.000] -35.9322 [1.000] -[kpt 10 20 1] -35.8486 [1.000] -35.8411 [1.000] -35.7606 [1.000] 12.8321 [1.000] 13.8624 [1.000] -[kpt 10 20 2] 15.0771 [1.000] 15.1588 [1.000] 15.6412 [1.000] 15.8037 [1.000] 16.7404 [1.000] -[kpt 10 20 3] 16.9358 [1.000] 17.4668 [1.000] 17.5705 [1.000] 18.3171 [0.000] 20.9471 [0.000] -[kpt 10 20 4] 26.9155 [0.000] 31.1251 [0.000] 33.7650 [0.000] 35.6077 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 10 20 0] -67.0925 [1.000] -67.0509 [1.000] -33.4065 [1.000] -33.3195 [1.000] -33.2033 [1.000] -[kpt 10 20 1] -33.1140 [1.000] -33.1057 [1.000] -33.0158 [1.000] 13.3276 [1.000] 15.2762 [1.000] -[kpt 10 20 2] 16.7436 [1.000] 17.0443 [1.000] 17.4216 [1.000] 17.5455 [1.000] 18.9918 [0.000] -[kpt 10 20 3] 19.3971 [0.000] 19.8174 [0.000] 20.1780 [0.000] 20.6801 [0.000] 22.3730 [0.000] -[kpt 10 20 4] 28.0569 [0.000] 31.9889 [0.000] 34.3951 [0.000] 36.0970 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.000000 0.250000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 11 20 0] -69.8930 [1.000] -69.8682 [1.000] -36.0885 [1.000] -36.0857 [1.000] -35.9018 [1.000] -[kpt 11 20 1] -35.8775 [1.000] -35.7951 [1.000] -35.7922 [1.000] 13.5064 [1.000] 13.5076 [1.000] -[kpt 11 20 2] 15.2758 [1.000] 15.2782 [1.000] 15.5821 [1.000] 15.5966 [1.000] 16.8804 [1.000] -[kpt 11 20 3] 16.8805 [1.000] 18.0117 [1.000] 18.0150 [1.000] 18.6791 [0.000] 18.6899 [0.000] -[kpt 11 20 4] 28.7972 [0.000] 28.7991 [0.000] 36.1861 [0.000] 36.4008 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 11 20 0] -67.0757 [1.000] -67.0660 [1.000] -33.3813 [1.000] -33.3801 [1.000] -33.1626 [1.000] -[kpt 11 20 1] -33.1530 [1.000] -33.0533 [1.000] -33.0521 [1.000] 14.4634 [1.000] 14.4644 [1.000] -[kpt 11 20 2] 17.1546 [1.000] 17.1556 [1.000] 17.2203 [1.000] 17.2235 [1.000] 19.2261 [0.000] -[kpt 11 20 3] 19.2273 [0.000] 20.3244 [0.000] 20.3258 [0.000] 20.7975 [0.000] 20.8055 [0.000] -[kpt 11 20 4] 29.8190 [0.000] 29.8202 [0.000] 36.6936 [0.000] 36.8454 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.000000 0.375000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 12 20 0] -69.8954 [1.000] -69.8635 [1.000] -36.1427 [1.000] -36.1005 [1.000] -35.9133 [1.000] -[kpt 12 20 1] -35.8637 [1.000] -35.7922 [1.000] -35.7484 [1.000] 13.1155 [1.000] 13.5602 [1.000] -[kpt 12 20 2] 14.8976 [1.000] 15.1435 [1.000] 15.8896 [1.000] 16.7343 [1.000] 16.8962 [1.000] -[kpt 12 20 3] 17.2165 [1.000] 17.2808 [1.000] 18.0700 [1.000] 18.4958 [0.000] 20.5151 [0.000] -[kpt 12 20 4] 25.5589 [0.000] 28.4273 [0.000] 35.3265 [0.000] 35.8116 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 12 20 0] -67.0816 [1.000] -67.0576 [1.000] -33.4428 [1.000] -33.3959 [1.000] -33.1809 [1.000] -[kpt 12 20 1] -33.1319 [1.000] -33.0511 [1.000] -33.0022 [1.000] 14.0089 [1.000] 14.9559 [1.000] -[kpt 12 20 2] 16.7433 [1.000] 16.9965 [1.000] 17.4581 [1.000] 17.7368 [1.000] 19.3163 [0.000] -[kpt 12 20 3] 19.6855 [0.000] 20.0734 [0.000] 20.3916 [0.000] 20.8895 [0.000] 21.8171 [0.000] -[kpt 12 20 4] 26.9592 [0.000] 29.4992 [0.000] 35.9467 [0.000] 36.0961 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.000000 0.375000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 13 20 0] -69.8911 [1.000] -69.8663 [1.000] -36.1403 [1.000] -36.1397 [1.000] -35.8998 [1.000] -[kpt 13 20 1] -35.8755 [1.000] -35.7602 [1.000] -35.7595 [1.000] 13.3069 [1.000] 13.3080 [1.000] -[kpt 13 20 2] 14.8860 [1.000] 14.8866 [1.000] 16.5967 [1.000] 16.6137 [1.000] 17.1069 [1.000] -[kpt 13 20 3] 17.1137 [1.000] 18.3996 [0.000] 18.4004 [0.000] 18.7576 [0.000] 18.7631 [0.000] -[kpt 13 20 4] 26.4122 [0.000] 26.4130 [0.000] 36.2567 [0.000] 36.2574 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 13 20 0] -67.0736 [1.000] -67.0639 [1.000] -33.4402 [1.000] -33.4400 [1.000] -33.1603 [1.000] -[kpt 13 20 1] -33.1507 [1.000] -33.0152 [1.000] -33.0149 [1.000] 14.5338 [1.000] 14.5338 [1.000] -[kpt 13 20 2] 16.7197 [1.000] 16.7199 [1.000] 17.9887 [1.000] 17.9910 [1.000] 19.6187 [0.000] -[kpt 13 20 3] 19.6224 [0.000] 20.5488 [0.000] 20.5569 [0.000] 20.7756 [0.000] 20.7760 [0.000] -[kpt 13 20 4] 27.7094 [0.000] 27.7101 [0.000] 36.3639 [0.000] 36.3642 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.000000 0.500000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 14 20 0] -69.8903 [1.000] -69.8655 [1.000] -36.1594 [1.000] -36.1593 [1.000] -35.8990 [1.000] -[kpt 14 20 1] -35.8747 [1.000] -35.7483 [1.000] -35.7483 [1.000] 13.2142 [1.000] 13.2159 [1.000] -[kpt 14 20 2] 14.7483 [1.000] 14.7484 [1.000] 17.1676 [1.000] 17.1758 [1.000] 17.3115 [1.000] -[kpt 14 20 3] 17.3344 [1.000] 18.5362 [0.000] 18.5362 [0.000] 18.6157 [0.000] 18.6157 [0.000] -[kpt 14 20 4] 25.4694 [0.000] 25.4694 [0.000] 36.1845 [0.000] 36.1845 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 14 20 0] -67.0727 [1.000] -67.0630 [1.000] -33.4619 [1.000] -33.4619 [1.000] -33.1593 [1.000] -[kpt 14 20 1] -33.1497 [1.000] -33.0022 [1.000] -33.0022 [1.000] 14.5158 [1.000] 14.5161 [1.000] -[kpt 14 20 2] 16.5663 [1.000] 16.5663 [1.000] 18.7174 [0.000] 18.7174 [0.000] 19.7504 [0.000] -[kpt 14 20 3] 19.7551 [0.000] 20.1297 [0.000] 20.1400 [0.000] 20.9354 [0.000] 20.9355 [0.000] -[kpt 14 20 4] 26.9406 [0.000] 26.9410 [0.000] 36.2067 [0.000] 36.2067 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.125000 0.125000 0.125000 - - -------------- SPIN UP --------------- - -[kpt 15 20 0] -69.9411 [1.000] -69.8310 [1.000] -36.0492 [1.000] -36.0492 [1.000] -35.9673 [1.000] -[kpt 15 20 1] -35.8436 [1.000] -35.7597 [1.000] -35.7597 [1.000] 10.6022 [1.000] 13.7355 [1.000] -[kpt 15 20 2] 13.7355 [1.000] 15.6264 [1.000] 15.6264 [1.000] 16.4377 [1.000] 17.0135 [1.000] -[kpt 15 20 3] 17.0605 [1.000] 17.0605 [1.000] 18.0428 [1.000] 18.0428 [1.000] 26.7001 [0.000] -[kpt 15 20 4] 26.7001 [0.000] 27.8072 [0.000] 36.2945 [0.000] 36.2945 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 15 20 0] -67.1361 [1.000] -67.0179 [1.000] -33.3357 [1.000] -33.3357 [1.000] -33.2433 [1.000] -[kpt 15 20 1] -33.1094 [1.000] -33.0145 [1.000] -33.0145 [1.000] 10.7709 [1.000] 15.5169 [1.000] -[kpt 15 20 2] 15.5169 [1.000] 17.6143 [1.000] 17.6143 [1.000] 18.5328 [0.000] 19.0499 [0.000] -[kpt 15 20 3] 19.7702 [0.000] 19.7702 [0.000] 20.3304 [0.000] 20.3304 [0.000] 27.4462 [0.000] -[kpt 15 20 4] 27.4462 [0.000] 28.4511 [0.000] 36.9842 [0.000] 36.9842 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.125000 0.125000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 16 20 0] -69.9271 [1.000] -69.8413 [1.000] -36.0698 [1.000] -36.0140 [1.000] -35.9268 [1.000] -[kpt 16 20 1] -35.9016 [1.000] -35.7919 [1.000] -35.7630 [1.000] 11.4591 [1.000] 14.0555 [1.000] -[kpt 16 20 2] 14.0634 [1.000] 15.4795 [1.000] 15.5240 [1.000] 16.3478 [1.000] 16.8365 [1.000] -[kpt 16 20 3] 16.8844 [1.000] 17.2444 [1.000] 17.4706 [1.000] 18.0936 [1.000] 23.6977 [0.000] -[kpt 16 20 4] 28.0504 [0.000] 28.7559 [0.000] 36.4974 [0.000] 36.8627 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 16 20 0] -67.1203 [1.000] -67.0296 [1.000] -33.3595 [1.000] -33.2963 [1.000] -33.1923 [1.000] -[kpt 16 20 1] -33.1808 [1.000] -33.0503 [1.000] -33.0183 [1.000] 11.6577 [1.000] 15.7065 [1.000] -[kpt 16 20 2] 15.8912 [1.000] 17.4148 [1.000] 17.4777 [1.000] 18.2806 [0.000] 19.0105 [0.000] -[kpt 16 20 3] 19.4425 [0.000] 19.6467 [0.000] 19.9984 [0.000] 20.4072 [0.000] 24.7742 [0.000] -[kpt 16 20 4] 28.9231 [0.000] 29.4777 [0.000] 36.9544 [0.000] 37.4780 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.125000 0.125000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 17 20 0] -69.9079 [1.000] -69.8570 [1.000] -36.0678 [1.000] -35.9816 [1.000] -35.9624 [1.000] -[kpt 17 20 1] -35.8677 [1.000] -35.8404 [1.000] -35.7854 [1.000] 12.6393 [1.000] 14.1816 [1.000] -[kpt 17 20 2] 14.5163 [1.000] 15.3441 [1.000] 15.5459 [1.000] 15.9230 [1.000] 16.6024 [1.000] -[kpt 17 20 3] 16.9186 [1.000] 17.2992 [1.000] 17.6591 [1.000] 17.8845 [1.000] 20.8371 [0.000] -[kpt 17 20 4] 29.8470 [0.000] 30.4327 [0.000] 34.0547 [0.000] 35.0375 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 17 20 0] -67.0978 [1.000] -67.0481 [1.000] -33.3581 [1.000] -33.2621 [1.000] -33.2382 [1.000] -[kpt 17 20 1] -33.1351 [1.000] -33.1048 [1.000] -33.0433 [1.000] 12.9648 [1.000] 15.4125 [1.000] -[kpt 17 20 2] 16.4217 [1.000] 17.2815 [1.000] 17.4130 [1.000] 17.8490 [1.000] 19.0374 [0.000] -[kpt 17 20 3] 19.0670 [0.000] 19.5418 [0.000] 20.2026 [0.000] 20.2942 [0.000] 22.4084 [0.000] -[kpt 17 20 4] 30.7622 [0.000] 31.1729 [0.000] 34.7256 [0.000] 35.6450 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.125000 0.125000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 18 20 0] -69.8941 [1.000] -69.8693 [1.000] -36.0407 [1.000] -36.0341 [1.000] -35.9129 [1.000] -[kpt 18 20 1] -35.8887 [1.000] -35.8256 [1.000] -35.8190 [1.000] 13.6816 [1.000] 13.6853 [1.000] -[kpt 18 20 2] 14.9936 [1.000] 15.0024 [1.000] 15.7561 [1.000] 15.7572 [1.000] 16.5918 [1.000] -[kpt 18 20 3] 16.6001 [1.000] 17.5626 [1.000] 17.5738 [1.000] 18.7622 [0.000] 18.7726 [0.000] -[kpt 18 20 4] 31.8608 [0.000] 31.8652 [0.000] 32.5416 [0.000] 32.5422 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 18 20 0] -67.0769 [1.000] -67.0672 [1.000] -33.3261 [1.000] -33.3234 [1.000] -33.1756 [1.000] -[kpt 18 20 1] -33.1660 [1.000] -33.0857 [1.000] -33.0830 [1.000] 14.3734 [1.000] 14.3751 [1.000] -[kpt 18 20 2] 16.9416 [1.000] 16.9440 [1.000] 17.6113 [1.000] 17.6120 [1.000] 18.8375 [0.000] -[kpt 18 20 3] 18.8384 [0.000] 19.9344 [0.000] 19.9382 [0.000] 20.9370 [0.000] 20.9442 [0.000] -[kpt 18 20 4] 32.7035 [0.000] 32.7059 [0.000] 33.2374 [0.000] 33.2378 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.125000 0.250000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 19 20 0] -69.9162 [1.000] -69.8486 [1.000] -36.0883 [1.000] -36.0008 [1.000] -35.9762 [1.000] -[kpt 19 20 1] -35.8673 [1.000] -35.8102 [1.000] -35.7612 [1.000] 12.2037 [1.000] 14.1441 [1.000] -[kpt 19 20 2] 14.5244 [1.000] 15.2109 [1.000] 15.4206 [1.000] 15.7228 [1.000] 16.9944 [1.000] -[kpt 19 20 3] 17.1862 [1.000] 17.2346 [1.000] 17.4681 [1.000] 18.1206 [0.996] 23.8356 [0.000] -[kpt 19 20 4] 26.0551 [0.000] 29.4456 [0.000] 33.9805 [0.000] 36.9614 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 19 20 0] -67.1078 [1.000] -67.0381 [1.000] -33.3806 [1.000] -33.2816 [1.000] -33.2558 [1.000] -[kpt 19 20 1] -33.1348 [1.000] -33.0708 [1.000] -33.0164 [1.000] 12.4646 [1.000] 15.8440 [1.000] -[kpt 19 20 2] 16.2104 [1.000] 17.1059 [1.000] 17.2663 [1.000] 17.5760 [1.000] 19.4411 [0.000] -[kpt 19 20 3] 19.6032 [0.000] 19.6351 [0.000] 19.9332 [0.000] 20.4518 [0.000] 24.9313 [0.000] -[kpt 19 20 4] 27.1788 [0.000] 30.2126 [0.000] 34.6347 [0.000] 37.3109 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.125000 0.250000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 20 20 0] -69.9016 [1.000] -69.8595 [1.000] -36.1005 [1.000] -36.0400 [1.000] -35.9573 [1.000] -[kpt 20 20 1] -35.8499 [1.000] -35.8242 [1.000] -35.7688 [1.000] 13.0878 [1.000] 14.0703 [1.000] -[kpt 20 20 2] 14.9465 [1.000] 15.0752 [1.000] 15.4680 [1.000] 15.5212 [1.000] 16.9321 [1.000] -[kpt 20 20 3] 16.9538 [1.000] 17.3645 [1.000] 18.0270 [1.000] 18.1722 [0.764] 21.5074 [0.000] -[kpt 20 20 4] 27.0561 [0.000] 30.9132 [0.000] 31.2887 [0.000] 35.0453 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 20 20 0] -67.0901 [1.000] -67.0515 [1.000] -33.3950 [1.000] -33.3279 [1.000] -33.2325 [1.000] -[kpt 20 20 1] -33.1154 [1.000] -33.0865 [1.000] -33.0249 [1.000] 13.5886 [1.000] 15.4917 [1.000] -[kpt 20 20 2] 16.6188 [1.000] 16.9281 [1.000] 17.1742 [1.000] 17.2952 [1.000] 19.2530 [0.000] -[kpt 20 20 3] 19.4707 [0.000] 20.0643 [0.000] 20.3515 [0.000] 20.3891 [0.000] 22.9643 [0.000] -[kpt 20 20 4] 28.1610 [0.000] 31.6514 [0.000] 32.1182 [0.000] 35.5543 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.125000 0.250000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 21 20 0] -69.8922 [1.000] -69.8674 [1.000] -36.0865 [1.000] -36.0834 [1.000] -35.9146 [1.000] -[kpt 21 20 1] -35.8905 [1.000] -35.7920 [1.000] -35.7888 [1.000] 13.7167 [1.000] 13.7171 [1.000] -[kpt 21 20 2] 15.0322 [1.000] 15.0325 [1.000] 15.6027 [1.000] 15.6147 [1.000] 16.9055 [1.000] -[kpt 21 20 3] 16.9056 [1.000] 17.6911 [1.000] 17.7030 [1.000] 19.3763 [0.000] 19.3804 [0.000] -[kpt 21 20 4] 28.9556 [0.000] 28.9578 [0.000] 32.8101 [0.000] 32.8126 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 21 20 0] -67.0748 [1.000] -67.0651 [1.000] -33.3788 [1.000] -33.3775 [1.000] -33.1775 [1.000] -[kpt 21 20 1] -33.1680 [1.000] -33.0496 [1.000] -33.0482 [1.000] 14.6887 [1.000] 14.6893 [1.000] -[kpt 21 20 2] 16.8221 [1.000] 16.8224 [1.000] 17.2367 [1.000] 17.2389 [1.000] 19.3096 [0.000] -[kpt 21 20 3] 19.3115 [0.000] 20.2042 [0.000] 20.2099 [0.000] 21.3265 [0.000] 21.3301 [0.000] -[kpt 21 20 4] 29.9389 [0.000] 29.9402 [0.000] 33.4634 [0.000] 33.4647 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.125000 0.375000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 22 20 0] -69.8942 [1.000] -69.8633 [1.000] -36.1271 [1.000] -36.0951 [1.000] -35.9323 [1.000] -[kpt 22 20 1] -35.8682 [1.000] -35.7907 [1.000] -35.7627 [1.000] 13.3681 [1.000] 13.7610 [1.000] -[kpt 22 20 2] 14.8560 [1.000] 15.0223 [1.000] 15.7897 [1.000] 16.1794 [1.000] 17.0132 [1.000] -[kpt 22 20 3] 17.1364 [1.000] 17.2867 [1.000] 18.0487 [1.000] 18.8950 [0.000] 21.3625 [0.000] -[kpt 22 20 4] 25.6087 [0.000] 28.5833 [0.000] 32.1116 [0.000] 35.2634 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 22 20 0] -67.0800 [1.000] -67.0575 [1.000] -33.4253 [1.000] -33.3898 [1.000] -33.2035 [1.000] -[kpt 22 20 1] -33.1366 [1.000] -33.0493 [1.000] -33.0182 [1.000] 14.2756 [1.000] 15.1749 [1.000] -[kpt 22 20 2] 16.6716 [1.000] 16.8338 [1.000] 17.2999 [1.000] 17.3691 [1.000] 19.4703 [0.000] -[kpt 22 20 3] 19.7314 [0.000] 20.0784 [0.000] 20.4515 [0.000] 20.9357 [0.000] 22.7144 [0.000] -[kpt 22 20 4] 26.9673 [0.000] 29.6101 [0.000] 32.7494 [0.000] 35.5869 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.125000 0.375000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 23 20 0] -69.8903 [1.000] -69.8655 [1.000] -36.1273 [1.000] -36.1266 [1.000] -35.9105 [1.000] -[kpt 23 20 1] -35.8863 [1.000] -35.7704 [1.000] -35.7696 [1.000] 13.5245 [1.000] 13.5268 [1.000] -[kpt 23 20 2] 14.8335 [1.000] 14.8341 [1.000] 16.3767 [1.000] 16.3890 [1.000] 17.1277 [1.000] -[kpt 23 20 3] 17.1345 [1.000] 17.6687 [1.000] 17.6801 [1.000] 19.9724 [0.000] 19.9733 [0.000] -[kpt 23 20 4] 26.5178 [0.000] 26.5187 [0.000] 33.7483 [0.000] 33.7506 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 23 20 0] -67.0727 [1.000] -67.0630 [1.000] -33.4256 [1.000] -33.4253 [1.000] -33.1726 [1.000] -[kpt 23 20 1] -33.1631 [1.000] -33.0265 [1.000] -33.0262 [1.000] 14.7741 [1.000] 14.7745 [1.000] -[kpt 23 20 2] 16.6315 [1.000] 16.6318 [1.000] 17.6532 [1.000] 17.6551 [1.000] 19.6777 [0.000] -[kpt 23 20 3] 19.6820 [0.000] 20.2347 [0.000] 20.2425 [0.000] 21.6853 [0.000] 21.6864 [0.000] -[kpt 23 20 4] 27.7641 [0.000] 27.7649 [0.000] 34.2433 [0.000] 34.2444 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.125000 0.500000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 24 20 0] -69.8896 [1.000] -69.8647 [1.000] -36.1432 [1.000] -36.1431 [1.000] -35.9082 [1.000] -[kpt 24 20 1] -35.8839 [1.000] -35.7632 [1.000] -35.7632 [1.000] 13.4308 [1.000] 13.4336 [1.000] -[kpt 24 20 2] 14.7199 [1.000] 14.7200 [1.000] 17.1910 [1.000] 17.1910 [1.000] 17.1970 [1.000] -[kpt 24 20 3] 17.2063 [1.000] 17.3168 [1.000] 17.3397 [1.000] 20.2493 [0.000] 20.2493 [0.000] -[kpt 24 20 4] 25.5140 [0.000] 25.5140 [0.000] 34.6337 [0.000] 34.6338 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 24 20 0] -67.0718 [1.000] -67.0621 [1.000] -33.4437 [1.000] -33.4437 [1.000] -33.1699 [1.000] -[kpt 24 20 1] -33.1603 [1.000] -33.0189 [1.000] -33.0189 [1.000] 14.7529 [1.000] 14.7536 [1.000] -[kpt 24 20 2] 16.5060 [1.000] 16.5060 [1.000] 18.1407 [1.017] 18.1407 [1.017] 19.8046 [0.000] -[kpt 24 20 3] 19.8097 [0.000] 20.1368 [0.000] 20.1470 [0.000] 21.7973 [0.000] 21.7973 [0.000] -[kpt 24 20 4] 26.9411 [0.000] 26.9415 [0.000] 34.9291 [0.000] 34.9291 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.250000 0.250000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 25 20 0] -69.9076 [1.000] -69.8535 [1.000] -36.0486 [1.000] -36.0486 [1.000] -36.0181 [1.000] -[kpt 25 20 1] -35.8299 [1.000] -35.7978 [1.000] -35.7978 [1.000] 12.9344 [1.000] 14.6220 [1.000] -[kpt 25 20 2] 14.6220 [1.000] 15.0698 [1.000] 15.0698 [1.000] 15.0865 [1.000] 17.1410 [1.000] -[kpt 25 20 3] 17.1410 [1.000] 17.5979 [1.000] 17.5979 [1.000] 18.2097 [-0.045] 25.2120 [0.000] -[kpt 25 20 4] 25.2120 [0.000] 27.5577 [0.000] 34.1306 [0.000] 34.1306 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 25 20 0] -67.0977 [1.000] -67.0440 [1.000] -33.3361 [1.000] -33.3361 [1.000] -33.3029 [1.000] -[kpt 25 20 1] -33.0925 [1.000] -33.0572 [1.000] -33.0572 [1.000] 13.2394 [1.000] 16.3043 [1.000] -[kpt 25 20 2] 16.3043 [1.000] 16.7942 [1.000] 16.9033 [1.000] 16.9033 [1.000] 19.8466 [0.000] -[kpt 25 20 3] 19.8466 [0.000] 19.9245 [0.000] 19.9245 [0.000] 20.3266 [0.000] 26.3370 [0.000] -[kpt 25 20 4] 26.3370 [0.000] 28.4816 [0.000] 34.7053 [0.000] 34.7053 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.250000 0.250000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 26 20 0] -69.8967 [1.000] -69.8607 [1.000] -36.0803 [1.000] -36.0602 [1.000] -35.9903 [1.000] -[kpt 26 20 1] -35.8530 [1.000] -35.8038 [1.000] -35.7896 [1.000] 13.6980 [1.000] 14.4583 [1.000] -[kpt 26 20 2] 14.7273 [1.000] 14.9244 [1.000] 15.1211 [1.000] 15.2718 [1.000] 17.0762 [1.000] -[kpt 26 20 3] 17.2080 [1.000] 17.3181 [1.000] 17.6696 [1.000] 19.1052 [0.000] 22.6182 [0.000] -[kpt 26 20 4] 27.0285 [0.000] 28.3397 [0.000] 31.5015 [0.000] 32.2946 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 26 20 0] -67.0839 [1.000] -67.0536 [1.000] -33.3723 [1.000] -33.3504 [1.000] -33.2704 [1.000] -[kpt 26 20 1] -33.1192 [1.000] -33.0634 [1.000] -33.0483 [1.000] 14.2672 [1.000] 15.9015 [1.000] -[kpt 26 20 2] 16.4085 [1.000] 16.6853 [1.000] 16.8054 [1.000] 16.9335 [1.000] 19.6189 [0.000] -[kpt 26 20 3] 19.7081 [0.000] 20.0756 [0.000] 20.1221 [0.000] 21.1280 [0.000] 24.0110 [0.000] -[kpt 26 20 4] 28.0926 [0.000] 29.2123 [0.000] 32.2680 [0.000] 32.9796 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.250000 0.250000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 27 20 0] -69.8904 [1.000] -69.8655 [1.000] -36.0857 [1.000] -36.0829 [1.000] -35.9331 [1.000] -[kpt 27 20 1] -35.9089 [1.000] -35.7922 [1.000] -35.7894 [1.000] 14.0904 [1.000] 14.0956 [1.000] -[kpt 27 20 2] 14.8162 [1.000] 14.8184 [1.000] 15.4428 [1.000] 15.4562 [1.000] 17.0569 [1.000] -[kpt 27 20 3] 17.0618 [1.000] 17.5013 [1.000] 17.5173 [1.000] 20.4634 [0.000] 20.4642 [0.000] -[kpt 27 20 4] 29.1339 [0.000] 29.1365 [0.000] 30.0023 [0.000] 30.0044 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 27 20 0] -67.0727 [1.000] -67.0630 [1.000] -33.3779 [1.000] -33.3767 [1.000] -33.1989 [1.000] -[kpt 27 20 1] -33.1893 [1.000] -33.0498 [1.000] -33.0486 [1.000] 15.1806 [1.000] 15.1814 [1.000] -[kpt 27 20 2] 16.5211 [1.000] 16.5224 [1.000] 16.9791 [1.000] 16.9824 [1.000] 19.5853 [0.000] -[kpt 27 20 3] 19.5892 [0.000] 20.1543 [0.000] 20.1619 [0.000] 22.2318 [0.000] 22.2331 [0.000] -[kpt 27 20 4] 30.0701 [0.000] 30.0717 [0.000] 30.7788 [0.000] 30.7800 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.250000 0.375000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 28 20 0] -69.8911 [1.000] -69.8626 [1.000] -36.0831 [1.000] -36.0825 [1.000] -35.9748 [1.000] -[kpt 28 20 1] -35.8734 [1.000] -35.8037 [1.000] -35.7961 [1.000] 14.0373 [1.000] 14.2169 [1.000] -[kpt 28 20 2] 14.7719 [1.000] 14.8592 [1.000] 15.3764 [1.000] 15.4917 [1.000] 17.2089 [1.000] -[kpt 28 20 3] 17.2292 [1.000] 17.2970 [1.000] 17.5614 [1.000] 20.1661 [0.000] 23.0391 [0.000] -[kpt 28 20 4] 25.7247 [0.000] 29.0251 [0.000] 29.1041 [0.000] 32.5482 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 28 20 0] -67.0758 [1.000] -67.0575 [1.000] -33.3758 [1.000] -33.3754 [1.000] -33.2529 [1.000] -[kpt 28 20 1] -33.1423 [1.000] -33.0641 [1.000] -33.0552 [1.000] 14.9882 [1.000] 15.6964 [1.000] -[kpt 28 20 2] 16.5091 [1.000] 16.5424 [1.000] 16.7564 [1.000] 16.9320 [1.000] 19.7790 [0.000] -[kpt 28 20 3] 19.8891 [0.000] 20.0834 [0.000] 20.1291 [0.000] 22.0032 [0.000] 24.2964 [0.000] -[kpt 28 20 4] 26.9613 [0.000] 29.8373 [0.000] 30.0148 [0.000] 33.1425 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.250000 0.375000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 29 20 0] -69.8885 [1.000] -69.8637 [1.000] -36.0924 [1.000] -36.0913 [1.000] -35.9347 [1.000] -[kpt 29 20 1] -35.9107 [1.000] -35.8002 [1.000] -35.7990 [1.000] 14.0613 [1.000] 14.0673 [1.000] -[kpt 29 20 2] 14.7547 [1.000] 14.7565 [1.000] 15.7557 [1.000] 15.7632 [1.000] 17.2131 [1.000] -[kpt 29 20 3] 17.2240 [1.000] 17.4041 [1.000] 17.4225 [1.000] 21.5509 [0.000] 21.5511 [0.000] -[kpt 29 20 4] 26.9031 [0.000] 26.9041 [0.000] 30.7194 [0.000] 30.7221 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 29 20 0] -67.0706 [1.000] -67.0609 [1.000] -33.3861 [1.000] -33.3857 [1.000] -33.2008 [1.000] -[kpt 29 20 1] -33.1913 [1.000] -33.0597 [1.000] -33.0592 [1.000] 15.3866 [1.000] 15.3884 [1.000] -[kpt 29 20 2] 16.4508 [1.000] 16.4518 [1.000] 17.0390 [1.000] 17.0412 [1.000] 19.8544 [0.000] -[kpt 29 20 3] 19.8603 [0.000] 20.1472 [0.000] 20.1561 [0.000] 23.0691 [0.000] 23.0694 [0.000] -[kpt 29 20 4] 28.0083 [0.000] 28.0091 [0.000] 31.4258 [0.000] 31.4272 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.250000 0.500000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 30 20 0] -69.8877 [1.000] -69.8629 [1.000] -36.0973 [1.000] -36.0973 [1.000] -35.9304 [1.000] -[kpt 30 20 1] -35.9062 [1.000] -35.8060 [1.000] -35.8060 [1.000] 13.9895 [1.000] 13.9957 [1.000] -[kpt 30 20 2] 14.6726 [1.000] 14.6726 [1.000] 16.1158 [1.000] 16.1158 [1.000] 17.2655 [1.000] -[kpt 30 20 3] 17.2786 [1.000] 17.3296 [1.000] 17.3525 [1.000] 22.1846 [0.000] 22.1846 [0.000] -[kpt 30 20 4] 25.7071 [0.000] 25.7071 [0.000] 31.9889 [0.000] 31.9901 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 30 20 0] -67.0698 [1.000] -67.0601 [1.000] -33.3921 [1.000] -33.3921 [1.000] -33.1956 [1.000] -[kpt 30 20 1] -33.1860 [1.000] -33.0669 [1.000] -33.0669 [1.000] 15.3671 [1.000] 15.3690 [1.000] -[kpt 30 20 2] 16.3743 [1.000] 16.3743 [1.000] 17.3095 [1.000] 17.3095 [1.000] 19.9448 [0.000] -[kpt 30 20 3] 19.9514 [0.000] 20.1539 [0.000] 20.1641 [0.000] 23.4791 [0.000] 23.4791 [0.000] -[kpt 30 20 4] 27.0047 [0.000] 27.0050 [0.000] 32.5783 [0.000] 32.5785 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.375000 0.375000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 31 20 0] -69.8880 [1.000] -69.8620 [1.000] -36.0682 [1.000] -36.0182 [1.000] -36.0182 [1.000] -[kpt 31 20 1] -35.8655 [1.000] -35.8655 [1.000] -35.8151 [1.000] 14.3905 [1.000] 14.7380 [1.000] -[kpt 31 20 2] 14.7380 [1.000] 14.8882 [1.000] 15.1157 [1.000] 15.1157 [1.000] 17.3010 [1.000] -[kpt 31 20 3] 17.3010 [1.000] 17.3604 [1.000] 17.3604 [1.000] 21.5441 [0.000] 25.0694 [0.000] -[kpt 31 20 4] 25.0694 [0.000] 27.5358 [0.000] 29.8645 [0.000] 29.8645 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 31 20 0] -67.0710 [1.000] -67.0582 [1.000] -33.3592 [1.000] -33.3026 [1.000] -33.3026 [1.000] -[kpt 31 20 1] -33.1337 [1.000] -33.1337 [1.000] -33.0767 [1.000] 15.8044 [1.000] 15.9704 [1.000] -[kpt 31 20 2] 16.3741 [1.000] 16.3741 [1.000] 16.5748 [1.000] 16.5748 [1.000] 20.0383 [0.000] -[kpt 31 20 3] 20.0383 [0.000] 20.0735 [0.000] 20.0735 [0.000] 23.1658 [0.000] 26.1919 [0.000] -[kpt 31 20 4] 26.1919 [0.000] 28.4895 [0.000] 30.6639 [0.000] 30.6639 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 32]: 0.375000 0.375000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 32 20 0] -69.8867 [1.000] -69.8619 [1.000] -36.0500 [1.000] -36.0488 [1.000] -35.9533 [1.000] -[kpt 32 20 1] -35.9291 [1.000] -35.8430 [1.000] -35.8418 [1.000] 14.4669 [1.000] 14.4737 [1.000] -[kpt 32 20 2] 14.8361 [1.000] 14.8471 [1.000] 15.2842 [1.000] 15.2943 [1.000] 17.3000 [1.000] -[kpt 32 20 3] 17.3169 [1.000] 17.3517 [1.000] 17.3722 [1.000] 23.1813 [0.000] 23.1818 [0.000] -[kpt 32 20 4] 27.3571 [0.000] 27.3576 [0.000] 28.4895 [0.000] 28.4934 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 32 20 0] -67.0686 [1.000] -67.0589 [1.000] -33.3383 [1.000] -33.3378 [1.000] -33.2222 [1.000] -[kpt 32 20 1] -33.2126 [1.000] -33.1078 [1.000] -33.1073 [1.000] 15.9522 [1.000] 15.9555 [1.000] -[kpt 32 20 2] 16.3759 [1.000] 16.3797 [1.000] 16.6148 [1.000] 16.6193 [1.000] 20.0431 [0.000] -[kpt 32 20 3] 20.0513 [0.000] 20.1439 [0.000] 20.1533 [0.000] 24.5142 [0.000] 24.5143 [0.000] -[kpt 32 20 4] 28.3282 [0.000] 28.3282 [0.000] 29.3379 [0.000] 29.3401 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 33]: 0.375000 0.500000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 33 20 0] -69.8859 [1.000] -69.8611 [1.000] -36.0296 [1.000] -36.0296 [1.000] -35.9525 [1.000] -[kpt 33 20 1] -35.9283 [1.000] -35.8707 [1.000] -35.8707 [1.000] 14.6110 [1.000] 14.6228 [1.000] -[kpt 33 20 2] 14.6983 [1.000] 14.6983 [1.000] 15.3570 [1.000] 15.3570 [1.000] 17.3268 [1.000] -[kpt 33 20 3] 17.3424 [1.000] 17.3459 [1.000] 17.3653 [1.000] 24.3566 [0.000] 24.3566 [0.000] -[kpt 33 20 4] 26.1945 [0.000] 26.1949 [0.000] 29.3006 [0.000] 29.3006 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 33 20 0] -67.0677 [1.000] -67.0580 [1.000] -33.3158 [1.000] -33.3158 [1.000] -33.2212 [1.000] -[kpt 33 20 1] -33.2117 [1.000] -33.1396 [1.000] -33.1396 [1.000] 16.0537 [1.000] 16.0576 [1.000] -[kpt 33 20 2] 16.2874 [1.000] 16.2875 [1.000] 16.6978 [1.000] 16.6978 [1.000] 20.1038 [0.000] -[kpt 33 20 3] 20.1127 [0.000] 20.1711 [0.000] 20.1813 [0.000] 25.4879 [0.000] 25.4879 [0.000] -[kpt 33 20 4] 27.3018 [0.000] 27.3019 [0.000] 30.1064 [0.000] 30.1064 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 34]: 0.500000 0.500000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 34 20 0] -69.8851 [1.000] -69.8603 [1.000] -35.9616 [1.000] -35.9616 [1.000] -35.9616 [1.000] -[kpt 34 20 1] -35.9374 [1.000] -35.9374 [1.000] -35.9374 [1.000] 14.8922 [1.000] 14.8922 [1.000] -[kpt 34 20 2] 14.8922 [1.000] 14.9074 [1.000] 14.9074 [1.000] 14.9074 [1.000] 17.3478 [1.000] -[kpt 34 20 3] 17.3478 [1.000] 17.3707 [1.000] 17.3707 [1.000] 26.7378 [0.000] 26.7379 [0.000] -[kpt 34 20 4] 26.7379 [0.000] 26.7401 [0.000] 26.7401 [0.000] 26.7401 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 34 20 0] -67.0669 [1.000] -67.0572 [1.000] -33.2318 [1.000] -33.2318 [1.000] -33.2317 [1.000] -[kpt 34 20 1] -33.2222 [1.000] -33.2222 [1.000] -33.2222 [1.000] 16.3646 [1.000] 16.3646 [1.000] -[kpt 34 20 2] 16.3646 [1.000] 16.3695 [1.000] 16.3695 [1.000] 16.3695 [1.000] 20.1782 [0.000] -[kpt 34 20 3] 20.1782 [0.000] 20.1884 [0.000] 20.1884 [0.000] 27.7166 [0.000] 27.7166 [0.000] -[kpt 34 20 4] 27.7166 [0.000] 27.7176 [0.000] 27.7176 [0.000] 27.7176 [0.000] - - - -Total charge in supercell = 31.99997002 - quench: [md: 0/100 scf: 20/200 step time: 1.75 scf time: 32.12 secs RMS[dV]: 8.66e-04 ] - - -average potential = 1.41e-17 -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps - -FERMI ENERGY = 18.16979415 eV -@@ EIGENVALUE SUM = -15.954110 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.357040 Ha -@@ VXC = -35.179112 Ha -@@ EXC = -29.225541 Ha -@@ TOTAL ENERGY = -250.348371 Ha -@@ estimated error = 8.82e-07 Ha -@@ TOTAL MAGNETIZATION = 4.42863222 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.69298760 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 21/200 step time: 1.74 scf time: 33.85 secs RMS[dV]: 4.16e-04 ] - - -average potential = 5.45e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 2 steps - -FERMI ENERGY = 18.16062981 eV -@@ EIGENVALUE SUM = -15.951787 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.360438 Ha -@@ VXC = -35.182923 Ha -@@ EXC = -29.228308 Ha -@@ TOTAL ENERGY = -250.348401 Ha -@@ estimated error = 9.87e-07 Ha -@@ TOTAL MAGNETIZATION = 4.47045853 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.74216545 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 22/200 step time: 1.79 scf time: 35.64 secs RMS[dV]: 3.74e-04 ] - - -average potential = 1.01e-15 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps - -FERMI ENERGY = 18.15431198 eV -@@ EIGENVALUE SUM = -15.949062 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.364127 Ha -@@ VXC = -35.186463 Ha -@@ EXC = -29.230893 Ha -@@ TOTAL ENERGY = -250.348410 Ha -@@ estimated error = 5.24e-07 Ha -@@ TOTAL MAGNETIZATION = 4.51268647 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.78607083 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 23/200 step time: 1.78 scf time: 37.42 secs RMS[dV]: 2.99e-04 ] - - -average potential = 1.72e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps - -FERMI ENERGY = 18.15173317 eV -@@ EIGENVALUE SUM = -15.948557 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.364985 Ha -@@ VXC = -35.187757 Ha -@@ EXC = -29.231833 Ha -@@ TOTAL ENERGY = -250.348410 Ha -@@ estimated error = 2.70e-06 Ha -@@ TOTAL MAGNETIZATION = 4.52134227 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.80321372 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 24/200 step time: 1.22 scf time: 38.64 secs RMS[dV]: 4.20e-04 ] - - -average potential = -6.56e-16 +average potential = -7.17e-16 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -5939,28 +1973,62 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -Davidson converged in 2 steps Davidson converged in 1 steps -Davidson converged in 2 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps + +FERMI ENERGY = 18.07004853 eV +@@ EIGENVALUE SUM = -16.046029 Ha +@@ ION_ION = -173.990792 Ha +@@ ELECTROSTATIC = -66.263216 Ha +@@ VXC = -35.164606 Ha +@@ EXC = -29.213217 Ha +@@ TOTAL ENERGY = -250.348647 Ha +@@ estimated error = 1.06e-02 Ha +@@ TOTAL MAGNETIZATION = 4.58039232 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.75496932 Bohr mag/cell +Charge density mixing: Broyden + quench: [md: 0/100 scf: 4/200 step time: 1.46 scf time: 13.08 secs RMS[dV]: 1.96e-02 ] + + +average potential = 3.25e-16 +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 1 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps -FERMI ENERGY = 18.15559515 eV -@@ EIGENVALUE SUM = -15.949398 Ha +FERMI ENERGY = 18.19803026 eV +@@ EIGENVALUE SUM = -15.889701 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.363618 Ha -@@ VXC = -35.185827 Ha -@@ EXC = -29.230428 Ha -@@ TOTAL ENERGY = -250.348409 Ha -@@ estimated error = 3.85e-06 Ha -@@ TOTAL MAGNETIZATION = 4.50099439 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.77794336 Bohr mag/cell +@@ ELECTROSTATIC = -66.425808 Ha +@@ VXC = -35.196131 Ha +@@ EXC = -29.238190 Ha +@@ TOTAL ENERGY = -250.348360 Ha +@@ estimated error = 3.58e-03 Ha +@@ TOTAL MAGNETIZATION = 4.60652437 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.78008854 Bohr mag/cell Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 4 files = 8.5 Mb -WriteData: writing took 0.1 seconds, writing speed 73.610 Mbps +WriteData: total size of each of the 4 files = 8.6 Mb +WriteData: writing took 0.1 seconds, writing speed 96.790 Mbps WriteRestart: writing took 0.1 seconds @@ -5969,19 +2037,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 25 0] -69.9852 [1.000] -69.8493 [1.000] -36.0726 [1.000] -36.0726 [1.000] -36.0726 [1.000] -[kpt 0 25 1] -35.7775 [1.000] -35.7775 [1.000] -35.7775 [1.000] 9.6652 [1.000] 13.3251 [1.000] -[kpt 0 25 2] 13.3251 [1.000] 15.8056 [1.000] 15.8056 [1.000] 15.8056 [1.000] 17.1143 [1.000] -[kpt 0 25 3] 17.1143 [1.000] 18.2318 [0.001] 18.2318 [0.001] 18.2318 [0.001] 27.9609 [0.000] -[kpt 0 25 4] 27.9609 [0.000] 27.9609 [0.000] 33.7751 [0.000] 33.7751 [0.000] +[kpt 0 5 0] -69.9227 [1.000] -69.7863 [1.000] -36.0137 [1.000] -36.0137 [1.000] -36.0137 [1.000] +[kpt 0 5 1] -35.7174 [1.000] -35.7174 [1.000] -35.7174 [1.000] 9.6234 [1.000] 13.3468 [1.000] +[kpt 0 5 2] 13.3468 [1.000] 15.8425 [1.000] 15.8425 [1.000] 15.8425 [1.000] 17.1690 [1.000] +[kpt 0 5 3] 17.1690 [1.000] 18.2798 [0.000] 18.2798 [0.000] 18.2798 [0.000] 27.9279 [0.000] +[kpt 0 5 4] 27.9279 [0.000] 27.9279 [0.000] 33.7595 [0.000] 33.7595 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 25 0] -67.1014 [1.000] -66.9518 [1.000] -33.2794 [1.000] -33.2794 [1.000] -33.2794 [1.000] -[kpt 0 25 1] -32.9507 [1.000] -32.9507 [1.000] -32.9507 [1.000] 9.8144 [1.000] 15.1379 [1.000] -[kpt 0 25 2] 15.1379 [1.000] 17.9242 [1.000] 17.9242 [1.000] 17.9242 [1.000] 19.9062 [0.000] -[kpt 0 25 3] 19.9062 [0.000] 20.6807 [0.000] 20.6807 [0.000] 20.6807 [0.000] 28.2519 [0.000] -[kpt 0 25 4] 28.2519 [0.000] 28.2519 [0.000] 34.8648 [0.000] 34.8648 [0.000] +[kpt 0 5 0] -67.0317 [1.000] -66.8818 [1.000] -33.2132 [1.000] -33.2132 [1.000] -33.2132 [1.000] +[kpt 0 5 1] -32.8839 [1.000] -32.8839 [1.000] -32.8839 [1.000] 9.8599 [1.000] 15.1813 [1.000] +[kpt 0 5 2] 15.1813 [1.000] 17.9862 [1.000] 17.9862 [1.000] 17.9862 [1.000] 19.9534 [0.000] +[kpt 0 5 3] 19.9534 [0.000] 20.7486 [0.000] 20.7486 [0.000] 20.7486 [0.000] 28.2984 [0.000] +[kpt 0 5 4] 28.2984 [0.000] 28.2984 [0.000] 34.9265 [0.000] 34.9265 [0.000] @@ -5991,19 +2059,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 25 0] -69.9793 [1.000] -69.8537 [1.000] -36.0707 [1.000] -36.0607 [1.000] -36.0607 [1.000] -[kpt 1 25 1] -35.7983 [1.000] -35.7881 [1.000] -35.7881 [1.000] 9.9877 [1.000] 13.4628 [1.000] -[kpt 1 25 2] 13.4634 [1.000] 15.8044 [1.000] 15.8044 [1.000] 15.8934 [1.000] 16.9681 [1.000] -[kpt 1 25 3] 17.1713 [1.000] 17.9693 [1.000] 17.9693 [1.000] 18.1350 [1.034] 26.0662 [0.000] -[kpt 1 25 4] 28.5649 [0.000] 28.5649 [0.000] 33.8620 [0.000] 34.9926 [0.000] +[kpt 1 5 0] -69.9168 [1.000] -69.7908 [1.000] -36.0118 [1.000] -36.0018 [1.000] -36.0018 [1.000] +[kpt 1 5 1] -35.7384 [1.000] -35.7281 [1.000] -35.7281 [1.000] 9.9460 [1.000] 13.4845 [1.000] +[kpt 1 5 2] 13.4855 [1.000] 15.8409 [1.000] 15.8409 [1.000] 15.9307 [1.000] 17.0213 [1.000] +[kpt 1 5 3] 17.2265 [1.000] 18.0144 [1.000] 18.0144 [1.000] 18.1825 [0.974] 26.0415 [0.000] +[kpt 1 5 4] 28.5349 [0.000] 28.5349 [0.000] 33.8454 [0.000] 34.9710 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 25 0] -67.0949 [1.000] -66.9567 [1.000] -33.2778 [1.000] -33.2662 [1.000] -33.2662 [1.000] -[kpt 1 25 1] -32.9744 [1.000] -32.9625 [1.000] -32.9625 [1.000] 10.1397 [1.000] 15.2442 [1.000] -[kpt 1 25 2] 15.3024 [1.000] 17.9095 [1.000] 17.9095 [1.000] 18.0227 [1.000] 19.7130 [0.000] -[kpt 1 25 3] 19.9783 [0.000] 20.3235 [0.000] 20.3235 [0.000] 20.5692 [0.000] 26.6498 [0.000] -[kpt 1 25 4] 28.9542 [0.000] 28.9542 [0.000] 34.9222 [0.000] 35.8631 [0.000] +[kpt 1 5 0] -67.0251 [1.000] -66.8867 [1.000] -33.2116 [1.000] -33.1999 [1.000] -33.1999 [1.000] +[kpt 1 5 1] -32.9077 [1.000] -32.8957 [1.000] -32.8957 [1.000] 10.1852 [1.000] 15.2879 [1.000] +[kpt 1 5 2] 15.3459 [1.000] 17.9714 [1.000] 17.9714 [1.000] 18.0849 [1.000] 19.7599 [0.000] +[kpt 1 5 3] 20.0257 [0.000] 20.3900 [0.000] 20.3900 [0.000] 20.6369 [0.000] 26.6974 [0.000] +[kpt 1 5 4] 29.0022 [0.000] 29.0022 [0.000] 34.9837 [0.000] 35.9208 [0.000] @@ -6013,19 +2081,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 2 25 0] -69.9628 [1.000] -69.8667 [1.000] -36.0614 [1.000] -36.0273 [1.000] -36.0273 [1.000] -[kpt 2 25 1] -35.8533 [1.000] -35.8185 [1.000] -35.8185 [1.000] 10.9064 [1.000] 13.7809 [1.000] -[kpt 2 25 2] 13.8588 [1.000] 15.8309 [1.000] 15.8309 [1.000] 16.1455 [1.000] 16.5500 [1.000] -[kpt 2 25 3] 17.3331 [1.000] 17.3694 [1.000] 17.3694 [1.000] 17.8613 [1.000] 22.9524 [0.000] -[kpt 2 25 4] 30.1759 [0.000] 30.1759 [0.000] 34.1421 [0.000] 35.9923 [0.000] +[kpt 2 5 0] -69.9002 [1.000] -69.8038 [1.000] -36.0026 [1.000] -35.9682 [1.000] -35.9682 [1.000] +[kpt 2 5 1] -35.7936 [1.000] -35.7586 [1.000] -35.7586 [1.000] 10.8655 [1.000] 13.7982 [1.000] +[kpt 2 5 2] 13.8844 [1.000] 15.8663 [1.000] 15.8663 [1.000] 16.1838 [1.000] 16.5991 [1.000] +[kpt 2 5 3] 17.3890 [1.000] 17.4095 [1.000] 17.4095 [1.000] 17.9074 [1.000] 22.9395 [0.000] +[kpt 2 5 4] 30.1514 [0.000] 30.1514 [0.000] 34.1224 [0.000] 35.9668 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 25 0] -67.0767 [1.000] -66.9709 [1.000] -33.2687 [1.000] -33.2288 [1.000] -33.2288 [1.000] -[kpt 2 25 1] -33.0370 [1.000] -32.9963 [1.000] -32.9963 [1.000] 11.0751 [1.000] 15.4067 [1.000] -[kpt 2 25 2] 15.7790 [1.000] 17.9048 [1.000] 17.9048 [1.000] 18.3058 [0.000] 19.1638 [0.000] -[kpt 2 25 3] 19.5657 [0.000] 19.5657 [0.000] 20.1644 [0.000] 20.2547 [0.000] 23.9664 [0.000] -[kpt 2 25 4] 30.7328 [0.000] 30.7328 [0.000] 35.1136 [0.000] 36.6954 [0.000] +[kpt 2 5 0] -67.0069 [1.000] -66.9009 [1.000] -33.2025 [1.000] -33.1625 [1.000] -33.1625 [1.000] +[kpt 2 5 1] -32.9704 [1.000] -32.9296 [1.000] -32.9296 [1.000] 11.1209 [1.000] 15.4512 [1.000] +[kpt 2 5 2] 15.8226 [1.000] 17.9664 [1.000] 17.9664 [1.000] 18.3686 [0.000] 19.2101 [0.000] +[kpt 2 5 3] 19.6299 [0.000] 19.6299 [0.000] 20.2121 [0.000] 20.3216 [0.000] 24.0145 [0.000] +[kpt 2 5 4] 30.7833 [0.000] 30.7833 [0.000] 35.1745 [0.000] 36.7452 [0.000] @@ -6035,19 +2103,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 3 25 0] -69.9390 [1.000] -69.8869 [1.000] -36.0364 [1.000] -35.9779 [1.000] -35.9779 [1.000] -[kpt 3 25 1] -35.9239 [1.000] -35.8649 [1.000] -35.8649 [1.000] 12.2332 [1.000] 13.9605 [1.000] -[kpt 3 25 2] 14.4619 [1.000] 15.9228 [1.000] 15.9558 [1.000] 15.9558 [1.000] 16.5282 [1.000] -[kpt 3 25 3] 16.7369 [1.000] 16.7369 [1.000] 17.4568 [1.000] 17.6351 [1.000] 20.1923 [0.000] -[kpt 3 25 4] 32.4468 [0.000] 32.4468 [0.000] 34.6724 [0.000] 36.6941 [0.000] +[kpt 3 5 0] -69.8763 [1.000] -69.8241 [1.000] -35.9774 [1.000] -35.9186 [1.000] -35.9186 [1.000] +[kpt 3 5 1] -35.8646 [1.000] -35.8052 [1.000] -35.8052 [1.000] 12.1964 [1.000] 13.9649 [1.000] +[kpt 3 5 2] 14.4922 [1.000] 15.9658 [1.000] 15.9903 [1.000] 15.9903 [1.000] 16.5682 [1.000] +[kpt 3 5 3] 16.7732 [1.000] 16.7732 [1.000] 17.5010 [1.000] 17.6878 [1.000] 20.1986 [0.000] +[kpt 3 5 4] 32.4264 [0.000] 32.4264 [0.000] 34.6476 [0.000] 36.6638 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 25 0] -67.0504 [1.000] -66.9931 [1.000] -33.2420 [1.000] -33.1737 [1.000] -33.1737 [1.000] -[kpt 3 25 1] -33.1169 [1.000] -33.0478 [1.000] -33.0478 [1.000] 12.4823 [1.000] 15.1463 [1.000] -[kpt 3 25 2] 16.5146 [1.000] 18.0020 [1.000] 18.0020 [1.000] 18.3510 [0.000] 18.7372 [0.000] -[kpt 3 25 3] 18.8265 [0.000] 18.8265 [0.000] 19.7918 [0.000] 20.4121 [0.000] 21.8565 [0.000] -[kpt 3 25 4] 33.1209 [0.000] 33.1209 [0.000] 35.4976 [0.000] 37.2383 [0.000] +[kpt 3 5 0] -66.9806 [1.000] -66.9232 [1.000] -33.1758 [1.000] -33.1073 [1.000] -33.1073 [1.000] +[kpt 3 5 1] -33.0505 [1.000] -32.9812 [1.000] -32.9812 [1.000] 12.5283 [1.000] 15.1918 [1.000] +[kpt 3 5 2] 16.5587 [1.000] 18.0636 [1.000] 18.0636 [1.000] 18.3964 [0.000] 18.8008 [0.000] +[kpt 3 5 3] 18.8891 [0.000] 18.8891 [0.000] 19.8576 [0.000] 20.4601 [0.000] 21.9046 [0.000] +[kpt 3 5 4] 33.1733 [0.000] 33.1733 [0.000] 35.5575 [0.000] 37.2829 [0.000] @@ -6057,19 +2125,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 4 25 0] -69.9131 [1.000] -69.9114 [1.000] -35.9903 [1.000] -35.9887 [1.000] -35.9216 [1.000] -[kpt 4 25 1] -35.9216 [1.000] -35.9200 [1.000] -35.9200 [1.000] 13.4774 [1.000] 13.4775 [1.000] -[kpt 4 25 2] 15.1868 [1.000] 15.1873 [1.000] 16.2477 [1.000] 16.2477 [1.000] 16.2494 [1.000] -[kpt 4 25 3] 16.2494 [1.000] 16.9870 [1.000] 16.9889 [1.000] 18.3926 [0.000] 18.3932 [0.000] -[kpt 4 25 4] 35.1175 [0.000] 35.1175 [0.000] 35.1176 [0.000] 35.1176 [0.000] +[kpt 4 5 0] -69.8496 [1.000] -69.8493 [1.000] -35.9305 [1.000] -35.9303 [1.000] -35.8614 [1.000] +[kpt 4 5 1] -35.8614 [1.000] -35.8611 [1.000] -35.8611 [1.000] 13.4568 [1.000] 13.4569 [1.000] +[kpt 4 5 2] 15.2234 [1.000] 15.2235 [1.000] 16.2830 [1.000] 16.2830 [1.000] 16.2832 [1.000] +[kpt 4 5 3] 16.2832 [1.000] 17.0299 [1.000] 17.0301 [1.000] 18.4282 [0.000] 18.4284 [0.000] +[kpt 4 5 4] 35.0987 [0.000] 35.0988 [0.000] 35.0988 [0.000] 35.0988 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 25 0] -67.0211 [1.000] -67.0207 [1.000] -33.1906 [1.000] -33.1903 [1.000] -33.1101 [1.000] -[kpt 4 25 1] -33.1101 [1.000] -33.1098 [1.000] -33.1098 [1.000] 14.0420 [1.000] 14.0421 [1.000] -[kpt 4 25 2] 17.4158 [1.000] 17.4165 [1.000] 18.2930 [0.000] 18.2930 [0.000] 18.2938 [0.000] -[kpt 4 25 3] 18.2938 [0.000] 19.2575 [0.000] 19.2584 [0.000] 20.8129 [0.000] 20.8135 [0.000] -[kpt 4 25 4] 35.8337 [0.000] 35.8337 [0.000] 35.8338 [0.000] 35.8338 [0.000] +[kpt 4 5 0] -66.9512 [1.000] -66.9509 [1.000] -33.1243 [1.000] -33.1240 [1.000] -33.0436 [1.000] +[kpt 4 5 1] -33.0436 [1.000] -33.0433 [1.000] -33.0433 [1.000] 14.0881 [1.000] 14.0882 [1.000] +[kpt 4 5 2] 17.4607 [1.000] 17.4609 [1.000] 18.3551 [0.000] 18.3551 [0.000] 18.3554 [0.000] +[kpt 4 5 3] 18.3554 [0.000] 19.3225 [0.000] 19.3227 [0.000] 20.8612 [0.000] 20.8615 [0.000] +[kpt 4 5 4] 35.8877 [0.000] 35.8877 [0.000] 35.8879 [0.000] 35.8882 [0.000] @@ -6079,19 +2147,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 5 25 0] -69.9738 [1.000] -69.8578 [1.000] -36.0894 [1.000] -36.0497 [1.000] -36.0299 [1.000] -[kpt 5 25 1] -35.8385 [1.000] -35.7978 [1.000] -35.7774 [1.000] 10.3007 [1.000] 13.5791 [1.000] -[kpt 5 25 2] 13.6138 [1.000] 15.6364 [1.000] 15.7772 [1.000] 16.1450 [1.000] 16.9715 [1.000] -[kpt 5 25 3] 17.1293 [1.000] 17.5327 [1.000] 17.7130 [1.000] 18.2710 [0.000] 26.1720 [0.000] -[kpt 5 25 4] 27.0126 [0.000] 29.1115 [0.000] 34.4640 [0.000] 36.1186 [0.000] +[kpt 5 5 0] -69.9113 [1.000] -69.7948 [1.000] -36.0306 [1.000] -35.9907 [1.000] -35.9709 [1.000] +[kpt 5 5 1] -35.7787 [1.000] -35.7378 [1.000] -35.7174 [1.000] 10.2593 [1.000] 13.6017 [1.000] +[kpt 5 5 2] 13.6352 [1.000] 15.6719 [1.000] 15.8128 [1.000] 16.1832 [1.000] 17.0246 [1.000] +[kpt 5 5 3] 17.1841 [1.000] 17.5748 [1.000] 17.7554 [1.000] 18.3192 [0.000] 26.1493 [0.000] +[kpt 5 5 4] 26.9909 [0.000] 29.0835 [0.000] 34.4438 [0.000] 36.0925 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 25 0] -67.0888 [1.000] -66.9611 [1.000] -33.2989 [1.000] -33.2538 [1.000] -33.2321 [1.000] -[kpt 5 25 1] -33.0196 [1.000] -32.9732 [1.000] -32.9507 [1.000] 10.4571 [1.000] 15.3993 [1.000] -[kpt 5 25 2] 15.4083 [1.000] 17.7146 [1.000] 17.8623 [1.000] 18.3001 [0.000] 19.7082 [0.000] -[kpt 5 25 3] 19.7954 [0.000] 19.9234 [0.000] 19.9793 [0.000] 20.7254 [0.000] 26.8418 [0.000] -[kpt 5 25 4] 27.6880 [0.000] 29.5614 [0.000] 35.3970 [0.000] 36.8379 [0.000] +[kpt 5 5 0] -67.0190 [1.000] -66.8911 [1.000] -33.2327 [1.000] -33.1876 [1.000] -33.1658 [1.000] +[kpt 5 5 1] -32.9529 [1.000] -32.9065 [1.000] -32.8839 [1.000] 10.5027 [1.000] 15.4432 [1.000] +[kpt 5 5 2] 15.4520 [1.000] 17.7761 [1.000] 17.9237 [1.000] 18.3628 [0.000] 19.7555 [0.000] +[kpt 5 5 3] 19.8605 [0.000] 19.9707 [0.000] 20.0441 [0.000] 20.7935 [0.000] 26.8910 [0.000] +[kpt 5 5 4] 27.7372 [0.000] 29.6103 [0.000] 35.4561 [0.000] 36.8957 [0.000] @@ -6101,19 +2169,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 6 25 0] -69.9584 [1.000] -69.8696 [1.000] -36.0970 [1.000] -36.0186 [1.000] -35.9842 [1.000] -[kpt 6 25 1] -35.9056 [1.000] -35.8258 [1.000] -35.7906 [1.000] 11.1842 [1.000] 13.8667 [1.000] -[kpt 6 25 2] 14.0012 [1.000] 15.5335 [1.000] 15.7311 [1.000] 16.5148 [1.000] 16.7182 [1.000] -[kpt 6 25 3] 16.8775 [1.000] 17.1644 [1.000] 17.2714 [1.000] 18.1702 [0.041] 23.3034 [0.000] -[kpt 6 25 4] 28.0638 [0.000] 30.6085 [0.000] 34.8551 [0.000] 36.7876 [0.000] +[kpt 6 5 0] -69.8958 [1.000] -69.8067 [1.000] -36.0382 [1.000] -35.9595 [1.000] -35.9250 [1.000] +[kpt 6 5 1] -35.8461 [1.000] -35.7659 [1.000] -35.7306 [1.000] 11.1440 [1.000] 13.8876 [1.000] +[kpt 6 5 2] 14.0235 [1.000] 15.5678 [1.000] 15.7646 [1.000] 16.5544 [1.000] 16.7680 [1.000] +[kpt 6 5 3] 16.9154 [1.000] 17.2027 [1.000] 17.3269 [1.000] 18.2177 [-0.027] 23.2913 [0.000] +[kpt 6 5 4] 28.0464 [0.000] 30.5845 [0.000] 34.8314 [0.000] 36.7554 [0.000] ------------ SPIN DOWN -------------- -[kpt 6 25 0] -67.0718 [1.000] -66.9740 [1.000] -33.3082 [1.000] -33.2191 [1.000] -33.1813 [1.000] -[kpt 6 25 1] -33.0953 [1.000] -33.0043 [1.000] -32.9655 [1.000] 11.3661 [1.000] 15.5545 [1.000] -[kpt 6 25 2] 15.8455 [1.000] 17.5747 [1.000] 17.7667 [1.000] 18.7110 [0.000] 19.0134 [0.000] -[kpt 6 25 3] 19.3186 [0.000] 19.3471 [0.000] 20.0899 [0.000] 20.6028 [0.000] 24.3527 [0.000] -[kpt 6 25 4] 28.8891 [0.000] 31.1771 [0.000] 35.6726 [0.000] 37.2546 [0.000] +[kpt 6 5 0] -67.0020 [1.000] -66.9041 [1.000] -33.2420 [1.000] -33.1528 [1.000] -33.1149 [1.000] +[kpt 6 5 1] -33.0288 [1.000] -32.9376 [1.000] -32.8987 [1.000] 11.4121 [1.000] 15.5993 [1.000] +[kpt 6 5 2] 15.8897 [1.000] 17.6358 [1.000] 17.8265 [1.000] 18.7744 [0.000] 19.0766 [0.000] +[kpt 6 5 3] 19.3807 [0.000] 19.3952 [0.000] 20.1376 [0.000] 20.6705 [0.000] 24.4023 [0.000] +[kpt 6 5 4] 28.9409 [0.000] 31.2276 [0.000] 35.7296 [0.000] 37.3098 [0.000] @@ -6123,19 +2191,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 7 25 0] -69.9363 [1.000] -69.8881 [1.000] -36.0830 [1.000] -35.9797 [1.000] -35.9728 [1.000] -[kpt 7 25 1] -35.9307 [1.000] -35.8684 [1.000] -35.8257 [1.000] 12.4281 [1.000] 14.0189 [1.000] -[kpt 7 25 2] 14.5363 [1.000] 15.5772 [1.000] 15.6008 [1.000] 16.2625 [1.000] 16.4550 [1.000] -[kpt 7 25 3] 16.7004 [1.000] 16.9527 [1.000] 17.5894 [1.000] 17.8544 [1.000] 20.4669 [0.000] -[kpt 7 25 4] 29.8787 [0.000] 32.7800 [0.000] 34.2754 [0.000] 35.4447 [0.000] +[kpt 7 5 0] -69.8736 [1.000] -69.8253 [1.000] -36.0243 [1.000] -35.9206 [1.000] -35.9135 [1.000] +[kpt 7 5 1] -35.8712 [1.000] -35.8087 [1.000] -35.7659 [1.000] 12.3938 [1.000] 14.0266 [1.000] +[kpt 7 5 2] 14.5632 [1.000] 15.6105 [1.000] 15.6333 [1.000] 16.2973 [1.000] 16.4976 [1.000] +[kpt 7 5 3] 16.7381 [1.000] 16.9941 [1.000] 17.6417 [1.000] 17.9001 [1.000] 20.4715 [0.000] +[kpt 7 5 4] 29.8626 [0.000] 32.7595 [0.000] 34.2514 [0.000] 35.4159 [0.000] ------------ SPIN DOWN -------------- -[kpt 7 25 0] -67.0473 [1.000] -66.9944 [1.000] -33.2936 [1.000] -33.1788 [1.000] -33.1679 [1.000] -[kpt 7 25 1] -33.1218 [1.000] -33.0516 [1.000] -33.0048 [1.000] 12.7199 [1.000] 15.2665 [1.000] -[kpt 7 25 2] 16.4928 [1.000] 17.5911 [1.000] 17.6267 [1.000] 18.3121 [0.000] 18.8575 [0.000] -[kpt 7 25 3] 18.8581 [0.000] 19.2016 [0.000] 20.2317 [0.000] 20.3587 [0.000] 22.0840 [0.000] -[kpt 7 25 4] 30.7605 [0.000] 33.4450 [0.000] 34.9617 [0.000] 36.0979 [0.000] +[kpt 7 5 0] -66.9775 [1.000] -66.9245 [1.000] -33.2275 [1.000] -33.1125 [1.000] -33.1015 [1.000] +[kpt 7 5 1] -33.0553 [1.000] -32.9850 [1.000] -32.9381 [1.000] 12.7661 [1.000] 15.3126 [1.000] +[kpt 7 5 2] 16.5379 [1.000] 17.6520 [1.000] 17.6820 [1.000] 18.3740 [0.000] 18.9092 [0.000] +[kpt 7 5 3] 18.9177 [0.000] 19.2660 [0.000] 20.2984 [0.000] 20.4067 [0.000] 22.1333 [0.000] +[kpt 7 5 4] 30.8140 [0.000] 33.4970 [0.000] 35.0171 [0.000] 36.1525 [0.000] @@ -6145,19 +2213,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 8 25 0] -69.9123 [1.000] -69.9106 [1.000] -36.0432 [1.000] -36.0427 [1.000] -35.9208 [1.000] -[kpt 8 25 1] -35.9192 [1.000] -35.8755 [1.000] -35.8749 [1.000] 13.5525 [1.000] 13.5525 [1.000] -[kpt 8 25 2] 15.1388 [1.000] 15.1391 [1.000] 15.8143 [1.000] 15.8150 [1.000] 16.4923 [1.000] -[kpt 8 25 3] 16.4935 [1.000] 17.4201 [1.000] 17.4209 [1.000] 18.4780 [0.000] 18.4785 [0.000] -[kpt 8 25 4] 31.9719 [0.000] 31.9720 [0.000] 35.3914 [0.000] 35.3914 [0.000] +[kpt 8 5 0] -69.8488 [1.000] -69.8486 [1.000] -35.9841 [1.000] -35.9840 [1.000] -35.8606 [1.000] +[kpt 8 5 1] -35.8603 [1.000] -35.8156 [1.000] -35.8155 [1.000] 13.5364 [1.000] 13.5364 [1.000] +[kpt 8 5 2] 15.1704 [1.000] 15.1705 [1.000] 15.8480 [1.000] 15.8481 [1.000] 16.5312 [1.000] +[kpt 8 5 3] 16.5313 [1.000] 17.4640 [1.000] 17.4640 [1.000] 18.5099 [0.000] 18.5101 [0.000] +[kpt 8 5 4] 31.9535 [0.000] 31.9535 [0.000] 35.3724 [0.000] 35.3726 [0.000] ------------ SPIN DOWN -------------- -[kpt 8 25 0] -67.0202 [1.000] -67.0199 [1.000] -33.2496 [1.000] -33.2495 [1.000] -33.1092 [1.000] -[kpt 8 25 1] -33.1089 [1.000] -33.0601 [1.000] -33.0600 [1.000] 14.1998 [1.000] 14.2000 [1.000] -[kpt 8 25 2] 17.1886 [1.000] 17.1893 [1.000] 17.8265 [1.000] 17.8269 [1.000] 18.6895 [0.000] -[kpt 8 25 3] 18.6903 [0.000] 19.7319 [0.000] 19.7323 [0.000] 20.8344 [0.000] 20.8350 [0.000] -[kpt 8 25 4] 32.8034 [0.000] 32.8036 [0.000] 36.0980 [0.000] 36.0981 [0.000] +[kpt 8 5 0] -66.9503 [1.000] -66.9500 [1.000] -33.1834 [1.000] -33.1833 [1.000] -33.0426 [1.000] +[kpt 8 5 1] -33.0424 [1.000] -32.9935 [1.000] -32.9934 [1.000] 14.2464 [1.000] 14.2464 [1.000] +[kpt 8 5 2] 17.2369 [1.000] 17.2370 [1.000] 17.8878 [1.000] 17.8879 [1.000] 18.7475 [0.000] +[kpt 8 5 3] 18.7476 [0.000] 19.7975 [0.000] 19.7977 [0.000] 20.8830 [0.000] 20.8832 [0.000] +[kpt 8 5 4] 32.8581 [0.000] 32.8585 [0.000] 36.1513 [0.000] 36.1528 [0.000] @@ -6167,19 +2235,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 9 25 0] -69.9462 [1.000] -69.8782 [1.000] -36.1300 [1.000] -35.9943 [1.000] -35.9843 [1.000] -[kpt 9 25 1] -35.9261 [1.000] -35.8466 [1.000] -35.7773 [1.000] 11.9279 [1.000] 13.9374 [1.000] -[kpt 9 25 2] 14.4761 [1.000] 15.2437 [1.000] 15.6835 [1.000] 16.1900 [1.000] 16.8170 [1.000] -[kpt 9 25 3] 16.9285 [1.000] 17.0305 [1.000] 17.1831 [1.000] 18.3664 [0.000] 23.2718 [0.000] -[kpt 9 25 4] 25.9693 [0.000] 31.8498 [0.000] 33.8361 [0.000] 35.1814 [0.000] +[kpt 9 5 0] -69.8835 [1.000] -69.8153 [1.000] -36.0714 [1.000] -35.9350 [1.000] -35.9252 [1.000] +[kpt 9 5 1] -35.8667 [1.000] -35.7868 [1.000] -35.7173 [1.000] 11.8919 [1.000] 13.9579 [1.000] +[kpt 9 5 2] 14.4974 [1.000] 15.2761 [1.000] 15.7095 [1.000] 16.2245 [1.000] 16.8546 [1.000] +[kpt 9 5 3] 16.9792 [1.000] 17.0723 [1.000] 17.2387 [1.000] 18.4151 [0.000] 23.2577 [0.000] +[kpt 9 5 4] 25.9636 [0.000] 31.8274 [0.000] 33.8122 [0.000] 35.1531 [0.000] ------------ SPIN DOWN -------------- -[kpt 9 25 0] -67.0583 [1.000] -66.9834 [1.000] -33.3457 [1.000] -33.1918 [1.000] -33.1838 [1.000] -[kpt 9 25 1] -33.1168 [1.000] -33.0274 [1.000] -32.9508 [1.000] 12.1815 [1.000] 15.6554 [1.000] -[kpt 9 25 2] 16.1852 [1.000] 17.2340 [1.000] 17.5633 [1.000] 18.2296 [0.001] 18.9881 [0.000] -[kpt 9 25 3] 19.2915 [0.000] 19.5739 [0.000] 19.9939 [0.000] 20.8344 [0.000] 24.3258 [0.000] -[kpt 9 25 4] 27.1442 [0.000] 32.4530 [0.000] 34.5314 [0.000] 35.8531 [0.000] +[kpt 9 5 0] -66.9884 [1.000] -66.9135 [1.000] -33.2796 [1.000] -33.1255 [1.000] -33.1175 [1.000] +[kpt 9 5 1] -33.0503 [1.000] -32.9607 [1.000] -32.8840 [1.000] 12.2278 [1.000] 15.7017 [1.000] +[kpt 9 5 2] 16.2304 [1.000] 17.2945 [1.000] 17.6205 [1.000] 18.2914 [0.000] 19.0462 [0.000] +[kpt 9 5 3] 19.3561 [0.000] 19.6243 [0.000] 20.0414 [0.000] 20.9027 [0.000] 24.3764 [0.000] +[kpt 9 5 4] 27.1977 [0.000] 32.5036 [0.000] 34.5862 [0.000] 35.9068 [0.000] @@ -6189,19 +2257,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 10 25 0] -69.9288 [1.000] -69.8919 [1.000] -36.1384 [1.000] -36.0599 [1.000] -35.9587 [1.000] -[kpt 10 25 1] -35.8788 [1.000] -35.8702 [1.000] -35.7895 [1.000] 12.8299 [1.000] 13.8519 [1.000] -[kpt 10 25 2] 15.0687 [1.000] 15.1319 [1.000] 15.6143 [1.000] 15.7913 [1.000] 16.7169 [1.000] -[kpt 10 25 3] 16.9136 [1.000] 17.4509 [1.000] 17.5391 [1.000] 18.2844 [0.000] 20.9420 [0.000] -[kpt 10 25 4] 26.9080 [0.000] 31.1218 [0.000] 33.7600 [0.000] 35.6133 [0.000] +[kpt 10 5 0] -69.8661 [1.000] -69.8291 [1.000] -36.0799 [1.000] -36.0011 [1.000] -35.8993 [1.000] +[kpt 10 5 1] -35.8191 [1.000] -35.8106 [1.000] -35.7295 [1.000] 12.8075 [1.000] 13.8652 [1.000] +[kpt 10 5 2] 15.0902 [1.000] 15.1631 [1.000] 15.6463 [1.000] 15.8080 [1.000] 16.7584 [1.000] +[kpt 10 5 3] 16.9596 [1.000] 17.5019 [1.000] 17.5832 [1.000] 18.3325 [0.000] 20.9392 [0.000] +[kpt 10 5 4] 26.9015 [0.000] 31.1047 [0.000] 33.7394 [0.000] 35.5788 [0.000] ------------ SPIN DOWN -------------- -[kpt 10 25 0] -67.0390 [1.000] -66.9985 [1.000] -33.3559 [1.000] -33.2687 [1.000] -33.1520 [1.000] -[kpt 10 25 1] -33.0630 [1.000] -33.0546 [1.000] -32.9645 [1.000] 13.3296 [1.000] 15.2922 [1.000] -[kpt 10 25 2] 16.7582 [1.000] 17.0871 [1.000] 17.4491 [1.000] 17.5883 [1.000] 19.0308 [0.000] -[kpt 10 25 3] 19.4350 [0.000] 19.8691 [0.000] 20.2126 [0.000] 20.7345 [0.000] 22.3948 [0.000] -[kpt 10 25 4] 28.0783 [0.000] 32.0028 [0.000] 34.4075 [0.000] 36.0959 [0.000] +[kpt 10 5 0] -66.9692 [1.000] -66.9286 [1.000] -33.2899 [1.000] -33.2026 [1.000] -33.0856 [1.000] +[kpt 10 5 1] -32.9964 [1.000] -32.9880 [1.000] -32.8978 [1.000] 13.3765 [1.000] 15.3402 [1.000] +[kpt 10 5 2] 16.8044 [1.000] 17.1472 [1.000] 17.5027 [1.000] 17.6491 [1.000] 19.0862 [0.000] +[kpt 10 5 3] 19.4876 [0.000] 19.9349 [0.000] 20.2605 [0.000] 20.8025 [0.000] 22.4452 [0.000] +[kpt 10 5 4] 28.1328 [0.000] 32.0578 [0.000] 34.4584 [0.000] 36.1471 [0.000] @@ -6211,19 +2279,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 11 25 0] -69.9104 [1.000] -69.9088 [1.000] -36.1148 [1.000] -36.1146 [1.000] -35.9188 [1.000] -[kpt 11 25 1] -35.9172 [1.000] -35.8226 [1.000] -35.8224 [1.000] 13.4986 [1.000] 13.4989 [1.000] -[kpt 11 25 2] 15.2502 [1.000] 15.2504 [1.000] 15.5801 [1.000] 15.5805 [1.000] 16.8575 [1.000] -[kpt 11 25 3] 16.8581 [1.000] 17.9811 [1.000] 17.9813 [1.000] 18.6738 [0.000] 18.6741 [0.000] -[kpt 11 25 4] 28.7925 [0.000] 28.7926 [0.000] 36.1790 [0.000] 36.4075 [0.000] +[kpt 11 5 0] -69.8469 [1.000] -69.8467 [1.000] -36.0562 [1.000] -36.0561 [1.000] -35.8586 [1.000] +[kpt 11 5 1] -35.8583 [1.000] -35.7627 [1.000] -35.7627 [1.000] 13.4970 [1.000] 13.4970 [1.000] +[kpt 11 5 2] 15.2813 [1.000] 15.2813 [1.000] 15.6010 [1.000] 15.6011 [1.000] 16.9025 [1.000] +[kpt 11 5 3] 16.9025 [1.000] 18.0275 [1.000] 18.0276 [1.000] 18.6937 [0.000] 18.6939 [0.000] +[kpt 11 5 4] 28.7813 [0.000] 28.7813 [0.000] 36.1598 [0.000] 36.3665 [0.000] ------------ SPIN DOWN -------------- -[kpt 11 25 0] -67.0181 [1.000] -67.0177 [1.000] -33.3301 [1.000] -33.3300 [1.000] -33.1068 [1.000] -[kpt 11 25 1] -33.1065 [1.000] -33.0015 [1.000] -33.0014 [1.000] 14.4727 [1.000] 14.4730 [1.000] -[kpt 11 25 2] 17.1974 [1.000] 17.1975 [1.000] 17.2401 [1.000] 17.2407 [1.000] 19.2654 [0.000] -[kpt 11 25 3] 19.2662 [0.000] 20.3782 [0.000] 20.3784 [0.000] 20.8319 [0.000] 20.8325 [0.000] -[kpt 11 25 4] 29.8376 [0.000] 29.8379 [0.000] 36.6894 [0.000] 36.8592 [0.000] +[kpt 11 5 0] -66.9482 [1.000] -66.9479 [1.000] -33.2640 [1.000] -33.2640 [1.000] -33.0403 [1.000] +[kpt 11 5 1] -33.0400 [1.000] -32.9348 [1.000] -32.9348 [1.000] 14.5207 [1.000] 14.5208 [1.000] +[kpt 11 5 2] 17.2576 [1.000] 17.2577 [1.000] 17.2892 [1.000] 17.2893 [1.000] 19.3207 [0.000] +[kpt 11 5 3] 19.3207 [0.000] 20.4453 [0.000] 20.4454 [0.000] 20.8810 [0.000] 20.8812 [0.000] +[kpt 11 5 4] 29.8926 [0.000] 29.8927 [0.000] 36.7386 [0.000] 36.7388 [0.000] @@ -6233,19 +2301,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 12 25 0] -69.9185 [1.000] -69.8985 [1.000] -36.1704 [1.000] -36.1281 [1.000] -35.9385 [1.000] -[kpt 12 25 1] -35.8952 [1.000] -35.8210 [1.000] -35.7772 [1.000] 13.1068 [1.000] 13.5480 [1.000] -[kpt 12 25 2] 14.8713 [1.000] 15.1172 [1.000] 15.8803 [1.000] 16.7299 [1.000] 16.8741 [1.000] -[kpt 12 25 3] 17.1961 [1.000] 17.2638 [1.000] 18.0377 [1.000] 18.4628 [0.000] 20.5136 [0.000] -[kpt 12 25 4] 25.5473 [0.000] 28.4210 [0.000] 35.3214 [0.000] 35.8197 [0.000] +[kpt 12 5 0] -69.8557 [1.000] -69.8357 [1.000] -36.1120 [1.000] -36.0695 [1.000] -35.8790 [1.000] +[kpt 12 5 1] -35.8356 [1.000] -35.7612 [1.000] -35.7172 [1.000] 13.1023 [1.000] 13.5595 [1.000] +[kpt 12 5 2] 14.9010 [1.000] 15.1473 [1.000] 15.9047 [1.000] 16.7294 [1.000] 16.9203 [1.000] +[kpt 12 5 3] 17.2311 [1.000] 17.3205 [1.000] 18.0844 [1.000] 18.5119 [0.000] 20.5005 [0.000] +[kpt 12 5 4] 25.5511 [0.000] 28.4115 [0.000] 35.3012 [0.000] 35.7782 [0.000] ------------ SPIN DOWN -------------- -[kpt 12 25 0] -67.0276 [1.000] -67.0057 [1.000] -33.3923 [1.000] -33.3454 [1.000] -33.1294 [1.000] -[kpt 12 25 1] -33.0812 [1.000] -32.9999 [1.000] -32.9509 [1.000] 14.0184 [1.000] 14.9755 [1.000] -[kpt 12 25 2] 16.7851 [1.000] 17.0383 [1.000] 17.4683 [1.000] 17.7514 [1.000] 19.3545 [0.000] -[kpt 12 25 3] 19.7249 [0.000] 20.1085 [0.000] 20.4450 [0.000] 20.9447 [0.000] 21.8377 [0.000] -[kpt 12 25 4] 26.9868 [0.000] 29.5187 [0.000] 35.9587 [0.000] 36.0910 [0.000] +[kpt 12 5 0] -66.9578 [1.000] -66.9358 [1.000] -33.3264 [1.000] -33.2793 [1.000] -33.0629 [1.000] +[kpt 12 5 1] -33.0146 [1.000] -32.9332 [1.000] -32.8841 [1.000] 14.0666 [1.000] 15.0248 [1.000] +[kpt 12 5 2] 16.8447 [1.000] 17.0981 [1.000] 17.5154 [1.000] 17.8030 [1.000] 19.4076 [0.000] +[kpt 12 5 3] 19.7779 [0.000] 20.1563 [0.000] 20.5123 [0.000] 21.0133 [0.000] 21.8875 [0.000] +[kpt 12 5 4] 27.0428 [0.000] 29.5741 [0.000] 36.0080 [0.000] 36.1398 [0.000] @@ -6255,19 +2323,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 13 25 0] -69.9085 [1.000] -69.9069 [1.000] -36.1676 [1.000] -36.1676 [1.000] -35.9168 [1.000] -[kpt 13 25 1] -35.9152 [1.000] -35.7887 [1.000] -35.7886 [1.000] 13.2953 [1.000] 13.2958 [1.000] -[kpt 13 25 2] 14.8602 [1.000] 14.8602 [1.000] 16.5945 [1.000] 16.5949 [1.000] 17.0890 [1.000] -[kpt 13 25 3] 17.0892 [1.000] 18.3671 [0.000] 18.3672 [0.000] 18.7564 [0.000] 18.7566 [0.000] -[kpt 13 25 4] 26.4027 [0.000] 26.4030 [0.000] 36.2669 [0.000] 36.2670 [0.000] +[kpt 13 5 0] -69.8451 [1.000] -69.8448 [1.000] -36.1093 [1.000] -36.1093 [1.000] -35.8566 [1.000] +[kpt 13 5 1] -35.8564 [1.000] -35.7287 [1.000] -35.7287 [1.000] 13.3019 [1.000] 13.3020 [1.000] +[kpt 13 5 2] 14.8895 [1.000] 14.8895 [1.000] 16.6228 [1.000] 16.6229 [1.000] 17.1383 [1.000] +[kpt 13 5 3] 17.1384 [1.000] 18.4157 [0.000] 18.4157 [0.000] 18.7501 [0.000] 18.7502 [0.000] +[kpt 13 5 4] 26.4021 [0.000] 26.4021 [0.000] 36.2194 [0.000] 37.3119 [0.000] ------------ SPIN DOWN -------------- -[kpt 13 25 0] -67.0160 [1.000] -67.0156 [1.000] -33.3896 [1.000] -33.3896 [1.000] -33.1045 [1.000] -[kpt 13 25 1] -33.1042 [1.000] -32.9638 [1.000] -32.9638 [1.000] 14.5506 [1.000] 14.5511 [1.000] -[kpt 13 25 2] 16.7612 [1.000] 16.7612 [1.000] 17.9967 [1.000] 17.9970 [1.000] 19.6592 [0.000] -[kpt 13 25 3] 19.6600 [0.000] 20.5825 [0.000] 20.5831 [0.000] 20.8305 [0.000] 20.8306 [0.000] -[kpt 13 25 4] 27.7348 [0.000] 27.7352 [0.000] 36.3552 [0.000] 36.3552 [0.000] +[kpt 13 5 0] -66.9460 [1.000] -66.9457 [1.000] -33.3237 [1.000] -33.3237 [1.000] -33.0379 [1.000] +[kpt 13 5 1] -33.0376 [1.000] -32.8970 [1.000] -32.8970 [1.000] 14.6001 [1.000] 14.6001 [1.000] +[kpt 13 5 2] 16.8207 [1.000] 16.8207 [1.000] 18.0455 [1.000] 18.0456 [1.000] 19.7127 [0.000] +[kpt 13 5 3] 19.7128 [0.000] 20.6315 [0.000] 20.6317 [0.000] 20.8988 [0.000] 20.8989 [0.000] +[kpt 13 5 4] 27.7910 [0.000] 27.7911 [0.000] 36.4023 [0.000] 38.0198 [0.000] @@ -6277,19 +2345,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 14 25 0] -69.9078 [1.000] -69.9061 [1.000] -36.1870 [1.000] -36.1870 [1.000] -35.9160 [1.000] -[kpt 14 25 1] -35.9144 [1.000] -35.7771 [1.000] -35.7771 [1.000] 13.2021 [1.000] 13.2026 [1.000] -[kpt 14 25 2] 14.7224 [1.000] 14.7224 [1.000] 17.1503 [1.000] 17.1505 [1.000] 17.3054 [1.000] -[kpt 14 25 3] 17.3060 [1.000] 18.5031 [0.000] 18.5031 [0.000] 18.6219 [0.000] 18.6219 [0.000] -[kpt 14 25 4] 25.4565 [0.000] 25.4569 [0.000] 36.1952 [0.000] 36.1952 [0.000] +[kpt 14 5 0] -69.8443 [1.000] -69.8440 [1.000] -36.1287 [1.000] -36.1287 [1.000] -35.8558 [1.000] +[kpt 14 5 1] -35.8556 [1.000] -35.7171 [1.000] -35.7171 [1.000] 13.2106 [1.000] 13.2106 [1.000] +[kpt 14 5 2] 14.7511 [1.000] 14.7511 [1.000] 17.2014 [1.000] 17.2015 [1.000] 17.3630 [1.000] +[kpt 14 5 3] 17.3632 [1.000] 18.5524 [0.000] 18.5524 [0.000] 18.5771 [0.000] 18.5772 [0.000] +[kpt 14 5 4] 25.4634 [0.000] 25.4634 [0.000] 36.1446 [0.000] 38.1118 [0.000] ------------ SPIN DOWN -------------- -[kpt 14 25 0] -67.0151 [1.000] -67.0147 [1.000] -33.4115 [1.000] -33.4115 [1.000] -33.1035 [1.000] -[kpt 14 25 1] -33.1032 [1.000] -32.9509 [1.000] -32.9509 [1.000] 14.5353 [1.000] 14.5359 [1.000] -[kpt 14 25 2] 16.6073 [1.000] 16.6073 [1.000] 18.7130 [0.000] 18.7130 [0.000] 19.7915 [0.000] -[kpt 14 25 3] 19.7922 [0.000] 20.1702 [0.000] 20.1709 [0.000] 20.9908 [0.000] 20.9908 [0.000] -[kpt 14 25 4] 26.9699 [0.000] 26.9703 [0.000] 36.1959 [0.000] 36.1959 [0.000] +[kpt 14 5 0] -66.9452 [1.000] -66.9449 [1.000] -33.3456 [1.000] -33.3456 [1.000] -33.0370 [1.000] +[kpt 14 5 1] -33.0367 [1.000] -32.8841 [1.000] -32.8841 [1.000] 14.5852 [1.000] 14.5853 [1.000] +[kpt 14 5 2] 16.6665 [1.000] 16.6666 [1.000] 18.7622 [0.000] 18.7623 [0.000] 19.8443 [0.000] +[kpt 14 5 3] 19.8444 [0.000] 20.2184 [0.000] 20.2187 [0.000] 21.0595 [0.000] 21.0596 [0.000] +[kpt 14 5 4] 27.0269 [0.000] 27.0270 [0.000] 36.2421 [0.000] 38.7819 [0.000] @@ -6299,19 +2367,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 15 25 0] -69.9687 [1.000] -69.8614 [1.000] -36.0769 [1.000] -36.0769 [1.000] -35.9944 [1.000] -[kpt 15 25 1] -35.8732 [1.000] -35.7887 [1.000] -35.7887 [1.000] 10.6067 [1.000] 13.7271 [1.000] -[kpt 15 25 2] 13.7271 [1.000] 15.5987 [1.000] 15.5987 [1.000] 16.4084 [1.000] 16.9846 [1.000] -[kpt 15 25 3] 17.0441 [1.000] 17.0441 [1.000] 18.0113 [1.000] 18.0113 [1.000] 26.6980 [0.000] -[kpt 15 25 4] 26.6980 [0.000] 27.8030 [0.000] 36.2979 [0.000] 36.2979 [0.000] +[kpt 15 5 0] -69.9061 [1.000] -69.7985 [1.000] -36.0181 [1.000] -36.0181 [1.000] -35.9351 [1.000] +[kpt 15 5 1] -35.8135 [1.000] -35.7287 [1.000] -35.7287 [1.000] 10.5654 [1.000] 13.7494 [1.000] +[kpt 15 5 2] 13.7494 [1.000] 15.6335 [1.000] 15.6335 [1.000] 16.4471 [1.000] 17.0219 [1.000] +[kpt 15 5 3] 17.0979 [1.000] 17.0979 [1.000] 18.0569 [1.000] 18.0569 [1.000] 26.6778 [0.000] +[kpt 15 5 4] 26.6778 [0.000] 27.7815 [0.000] 36.2709 [0.000] 36.2710 [0.000] ------------ SPIN DOWN -------------- -[kpt 15 25 0] -67.0831 [1.000] -66.9651 [1.000] -33.2849 [1.000] -33.2849 [1.000] -33.1922 [1.000] -[kpt 15 25 1] -33.0584 [1.000] -32.9632 [1.000] -32.9632 [1.000] 10.7682 [1.000] 15.5330 [1.000] -[kpt 15 25 2] 15.5330 [1.000] 17.6592 [1.000] 17.6592 [1.000] 18.5810 [0.000] 19.0952 [0.000] -[kpt 15 25 3] 19.8037 [0.000] 19.8037 [0.000] 20.3821 [0.000] 20.3821 [0.000] 27.4575 [0.000] -[kpt 15 25 4] 27.4575 [0.000] 28.4630 [0.000] 36.9898 [0.000] 36.9898 [0.000] +[kpt 15 5 0] -67.0133 [1.000] -66.8951 [1.000] -33.2187 [1.000] -33.2187 [1.000] -33.1258 [1.000] +[kpt 15 5 1] -32.9918 [1.000] -32.8964 [1.000] -32.8964 [1.000] 10.8140 [1.000] 15.5771 [1.000] +[kpt 15 5 2] 15.5771 [1.000] 17.7202 [1.000] 17.7202 [1.000] 18.6441 [0.000] 19.1580 [0.000] +[kpt 15 5 3] 19.8512 [0.000] 19.8512 [0.000] 20.4484 [0.000] 20.4484 [0.000] 27.5084 [0.000] +[kpt 15 5 4] 27.5084 [0.000] 28.5114 [0.000] 37.0473 [0.000] 37.0473 [0.000] @@ -6321,19 +2389,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 16 25 0] -69.9543 [1.000] -69.8722 [1.000] -36.0974 [1.000] -36.0416 [1.000] -35.9464 [1.000] -[kpt 16 25 1] -35.9386 [1.000] -35.8209 [1.000] -35.7920 [1.000] 11.4630 [1.000] 14.0463 [1.000] -[kpt 16 25 2] 14.0554 [1.000] 15.4524 [1.000] 15.4987 [1.000] 16.3209 [1.000] 16.8189 [1.000] -[kpt 16 25 3] 16.8545 [1.000] 17.2276 [1.000] 17.4411 [1.000] 18.0622 [1.000] 23.6935 [0.000] -[kpt 16 25 4] 28.0470 [0.000] 28.7513 [0.000] 36.5006 [0.000] 36.8653 [0.000] +[kpt 16 5 0] -69.8917 [1.000] -69.8093 [1.000] -36.0387 [1.000] -35.9826 [1.000] -35.8870 [1.000] +[kpt 16 5 1] -35.8793 [1.000] -35.7611 [1.000] -35.7320 [1.000] 11.4233 [1.000] 14.0707 [1.000] +[kpt 16 5 2] 14.0744 [1.000] 15.4852 [1.000] 15.5320 [1.000] 16.3542 [1.000] 16.8698 [1.000] +[kpt 16 5 3] 16.8941 [1.000] 17.2828 [1.000] 17.4825 [1.000] 18.1084 [1.000] 23.6827 [0.000] +[kpt 16 5 4] 28.0307 [0.000] 28.7322 [0.000] 36.4673 [0.000] 36.8365 [0.000] ------------ SPIN DOWN -------------- -[kpt 16 25 0] -67.0672 [1.000] -66.9769 [1.000] -33.3087 [1.000] -33.2454 [1.000] -33.1388 [1.000] -[kpt 16 25 1] -33.1322 [1.000] -32.9991 [1.000] -32.9670 [1.000] 11.6555 [1.000] 15.7207 [1.000] -[kpt 16 25 2] 15.9089 [1.000] 17.4585 [1.000] 17.5194 [1.000] 18.3230 [0.000] 19.0594 [0.000] -[kpt 16 25 3] 19.4761 [0.000] 19.6942 [0.000] 20.0329 [0.000] 20.4589 [0.000] 24.7913 [0.000] -[kpt 16 25 4] 28.9377 [0.000] 29.4908 [0.000] 36.9576 [0.000] 37.4828 [0.000] +[kpt 16 5 0] -66.9974 [1.000] -66.9069 [1.000] -33.2426 [1.000] -33.1791 [1.000] -33.0723 [1.000] +[kpt 16 5 1] -33.0658 [1.000] -32.9324 [1.000] -32.9003 [1.000] 11.7015 [1.000] 15.7658 [1.000] +[kpt 16 5 2] 15.9536 [1.000] 17.5191 [1.000] 17.5787 [1.000] 18.3837 [0.000] 19.1233 [0.000] +[kpt 16 5 3] 19.5246 [0.000] 19.7577 [0.000] 20.0807 [0.000] 20.5249 [0.000] 24.8427 [0.000] +[kpt 16 5 4] 28.9916 [0.000] 29.5402 [0.000] 37.0132 [0.000] 37.5416 [0.000] @@ -6343,19 +2411,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 17 25 0] -69.9337 [1.000] -69.8892 [1.000] -36.0953 [1.000] -36.0087 [1.000] -35.9895 [1.000] -[kpt 17 25 1] -35.8971 [1.000] -35.8700 [1.000] -35.8144 [1.000] 12.6410 [1.000] 14.1748 [1.000] -[kpt 17 25 2] 14.5053 [1.000] 15.3237 [1.000] 15.5199 [1.000] 15.8975 [1.000] 16.5817 [1.000] -[kpt 17 25 3] 16.8910 [1.000] 17.2722 [1.000] 17.6403 [1.000] 17.8543 [1.000] 20.8289 [0.000] -[kpt 17 25 4] 29.8437 [0.000] 30.4283 [0.000] 34.0554 [0.000] 35.0358 [0.000] +[kpt 17 5 0] -69.8710 [1.000] -69.8264 [1.000] -36.0366 [1.000] -35.9497 [1.000] -35.9303 [1.000] +[kpt 17 5 1] -35.8376 [1.000] -35.8103 [1.000] -35.7545 [1.000] 12.6086 [1.000] 14.1818 [1.000] +[kpt 17 5 2] 14.5329 [1.000] 15.3554 [1.000] 15.5497 [1.000] 15.9303 [1.000] 16.6277 [1.000] +[kpt 17 5 3] 16.9305 [1.000] 17.3184 [1.000] 17.6866 [1.000] 17.8998 [1.000] 20.8335 [0.000] +[kpt 17 5 4] 29.8281 [0.000] 30.4096 [0.000] 34.0298 [0.000] 35.0117 [0.000] ------------ SPIN DOWN -------------- -[kpt 17 25 0] -67.0445 [1.000] -66.9956 [1.000] -33.3074 [1.000] -33.2111 [1.000] -33.1871 [1.000] -[kpt 17 25 1] -33.0841 [1.000] -33.0538 [1.000] -32.9921 [1.000] 12.9641 [1.000] 15.4222 [1.000] -[kpt 17 25 2] 16.4427 [1.000] 17.3172 [1.000] 17.4553 [1.000] 17.8897 [1.000] 19.0730 [0.000] -[kpt 17 25 3] 19.1112 [0.000] 19.5915 [0.000] 20.2523 [0.000] 20.3290 [0.000] 22.4344 [0.000] -[kpt 17 25 4] 30.7774 [0.000] 31.1858 [0.000] 34.7338 [0.000] 35.6526 [0.000] +[kpt 17 5 0] -66.9746 [1.000] -66.9256 [1.000] -33.2412 [1.000] -33.1448 [1.000] -33.1207 [1.000] +[kpt 17 5 1] -33.0175 [1.000] -32.9872 [1.000] -32.9254 [1.000] 13.0106 [1.000] 15.4689 [1.000] +[kpt 17 5 2] 16.4890 [1.000] 17.3729 [1.000] 17.5157 [1.000] 17.9492 [1.000] 19.1242 [0.000] +[kpt 17 5 3] 19.1718 [0.000] 19.6560 [0.000] 20.3163 [0.000] 20.3773 [0.000] 22.4865 [0.000] +[kpt 17 5 4] 30.8334 [0.000] 31.2356 [0.000] 34.7904 [0.000] 35.7028 [0.000] @@ -6365,19 +2433,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 18 25 0] -69.9115 [1.000] -69.9099 [1.000] -36.0651 [1.000] -36.0647 [1.000] -35.9299 [1.000] -[kpt 18 25 1] -35.9283 [1.000] -35.8516 [1.000] -35.8511 [1.000] 13.6800 [1.000] 13.6801 [1.000] -[kpt 18 25 2] 14.9834 [1.000] 14.9835 [1.000] 15.7320 [1.000] 15.7320 [1.000] 16.5704 [1.000] -[kpt 18 25 3] 16.5715 [1.000] 17.5404 [1.000] 17.5410 [1.000] 18.7522 [0.000] 18.7525 [0.000] -[kpt 18 25 4] 31.8612 [0.000] 31.8612 [0.000] 32.5385 [0.000] 32.5385 [0.000] +[kpt 18 5 0] -69.8481 [1.000] -69.8478 [1.000] -36.0061 [1.000] -36.0060 [1.000] -35.8698 [1.000] +[kpt 18 5 1] -35.8695 [1.000] -35.7916 [1.000] -35.7916 [1.000] 13.6663 [1.000] 13.6664 [1.000] +[kpt 18 5 2] 15.0138 [1.000] 15.0139 [1.000] 15.7618 [1.000] 15.7618 [1.000] 16.6121 [1.000] +[kpt 18 5 3] 16.6122 [1.000] 17.5875 [1.000] 17.5876 [1.000] 18.7801 [0.000] 18.7802 [0.000] +[kpt 18 5 4] 31.8422 [0.000] 31.8423 [0.000] 32.5179 [0.000] 32.5180 [0.000] ------------ SPIN DOWN -------------- -[kpt 18 25 0] -67.0193 [1.000] -67.0190 [1.000] -33.2740 [1.000] -33.2739 [1.000] -33.1198 [1.000] -[kpt 18 25 1] -33.1195 [1.000] -33.0332 [1.000] -33.0332 [1.000] 14.3776 [1.000] 14.3778 [1.000] -[kpt 18 25 2] 16.9698 [1.000] 16.9705 [1.000] 17.6524 [1.000] 17.6525 [1.000] 18.8779 [0.000] -[kpt 18 25 3] 18.8787 [0.000] 19.9850 [0.000] 19.9851 [0.000] 20.9739 [0.000] 20.9743 [0.000] -[kpt 18 25 4] 32.7173 [0.000] 32.7176 [0.000] 33.2484 [0.000] 33.2484 [0.000] +[kpt 18 5 0] -66.9494 [1.000] -66.9491 [1.000] -33.2079 [1.000] -33.2078 [1.000] -33.0533 [1.000] +[kpt 18 5 1] -33.0531 [1.000] -32.9666 [1.000] -32.9665 [1.000] 14.4247 [1.000] 14.4247 [1.000] +[kpt 18 5 2] 17.0203 [1.000] 17.0203 [1.000] 17.7124 [1.000] 17.7125 [1.000] 18.9346 [0.000] +[kpt 18 5 3] 18.9347 [0.000] 20.0477 [0.000] 20.0478 [0.000] 21.0254 [0.000] 21.0256 [0.000] +[kpt 18 5 4] 32.7743 [0.000] 32.7745 [0.000] 33.2982 [0.000] 33.2983 [0.000] @@ -6387,19 +2455,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 19 25 0] -69.9428 [1.000] -69.8800 [1.000] -36.1159 [1.000] -36.0282 [1.000] -36.0032 [1.000] -[kpt 19 25 1] -35.8970 [1.000] -35.8394 [1.000] -35.7901 [1.000] 12.2060 [1.000] 14.1340 [1.000] -[kpt 19 25 2] 14.5157 [1.000] 15.1845 [1.000] 15.3981 [1.000] 15.6973 [1.000] 16.9756 [1.000] -[kpt 19 25 3] 17.1692 [1.000] 17.2071 [1.000] 17.4386 [1.000] 18.0896 [0.997] 23.8321 [0.000] -[kpt 19 25 4] 26.0478 [0.000] 29.4416 [0.000] 33.9803 [0.000] 36.9661 [0.000] +[kpt 19 5 0] -69.8802 [1.000] -69.8171 [1.000] -36.0573 [1.000] -35.9691 [1.000] -35.9441 [1.000] +[kpt 19 5 1] -35.8374 [1.000] -35.7796 [1.000] -35.7301 [1.000] 12.1701 [1.000] 14.1552 [1.000] +[kpt 19 5 2] 14.5370 [1.000] 15.2159 [1.000] 15.4263 [1.000] 15.7274 [1.000] 17.0274 [1.000] +[kpt 19 5 3] 17.2244 [1.000] 17.2484 [1.000] 17.4780 [1.000] 18.1360 [0.996] 23.8204 [0.000] +[kpt 19 5 4] 26.0408 [0.000] 29.4232 [0.000] 33.9552 [0.000] 36.9292 [0.000] ------------ SPIN DOWN -------------- -[kpt 19 25 0] -67.0546 [1.000] -66.9854 [1.000] -33.3299 [1.000] -33.2306 [1.000] -33.2048 [1.000] -[kpt 19 25 1] -33.0838 [1.000] -33.0197 [1.000] -32.9651 [1.000] 12.4635 [1.000] 15.8622 [1.000] -[kpt 19 25 2] 16.2253 [1.000] 17.1482 [1.000] 17.3041 [1.000] 17.6157 [1.000] 19.4858 [0.000] -[kpt 19 25 3] 19.6449 [0.000] 19.6786 [0.000] 19.9679 [0.000] 20.5027 [0.000] 24.9489 [0.000] -[kpt 19 25 4] 27.1997 [0.000] 30.2257 [0.000] 34.6431 [0.000] 37.3109 [0.000] +[kpt 19 5 0] -66.9847 [1.000] -66.9155 [1.000] -33.2638 [1.000] -33.1643 [1.000] -33.1385 [1.000] +[kpt 19 5 1] -33.0172 [1.000] -32.9530 [1.000] -32.8983 [1.000] 12.5100 [1.000] 15.9089 [1.000] +[kpt 19 5 2] 16.2710 [1.000] 17.2081 [1.000] 17.3618 [1.000] 17.6748 [1.000] 19.5463 [0.000] +[kpt 19 5 3] 19.6986 [0.000] 19.7395 [0.000] 20.0158 [0.000] 20.5680 [0.000] 25.0020 [0.000] +[kpt 19 5 4] 27.2534 [0.000] 30.2766 [0.000] 34.6981 [0.000] 37.3642 [0.000] @@ -6409,19 +2477,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 20 25 0] -69.9266 [1.000] -69.8926 [1.000] -36.1282 [1.000] -36.0675 [1.000] -35.9842 [1.000] -[kpt 20 25 1] -35.8796 [1.000] -35.8534 [1.000] -35.7977 [1.000] 13.0851 [1.000] 14.0588 [1.000] -[kpt 20 25 2] 14.9347 [1.000] 15.0504 [1.000] 15.4460 [1.000] 15.5037 [1.000] 16.9112 [1.000] -[kpt 20 25 3] 16.9289 [1.000] 17.3461 [1.000] 17.9976 [1.000] 18.1457 [0.847] 21.4998 [0.000] -[kpt 20 25 4] 27.0493 [0.000] 30.9102 [0.000] 31.2859 [0.000] 35.0466 [0.000] +[kpt 20 5 0] -69.8639 [1.000] -69.8297 [1.000] -36.0696 [1.000] -36.0087 [1.000] -35.9250 [1.000] +[kpt 20 5 1] -35.8200 [1.000] -35.7936 [1.000] -35.7377 [1.000] 13.0632 [1.000] 14.0729 [1.000] +[kpt 20 5 2] 14.9566 [1.000] 15.0802 [1.000] 15.4749 [1.000] 15.5224 [1.000] 16.9606 [1.000] +[kpt 20 5 3] 16.9721 [1.000] 17.4009 [1.000] 18.0438 [1.000] 18.1820 [0.984] 21.4996 [0.000] +[kpt 20 5 4] 27.0412 [0.000] 30.8902 [0.000] 31.2674 [0.000] 35.0171 [0.000] ------------ SPIN DOWN -------------- -[kpt 20 25 0] -67.0366 [1.000] -66.9992 [1.000] -33.3444 [1.000] -33.2771 [1.000] -33.1814 [1.000] -[kpt 20 25 1] -33.0644 [1.000] -33.0354 [1.000] -32.9736 [1.000] 13.5910 [1.000] 15.5088 [1.000] -[kpt 20 25 2] 16.6370 [1.000] 16.9676 [1.000] 17.2067 [1.000] 17.3325 [1.000] 19.2944 [0.000] -[kpt 20 25 3] 19.5080 [0.000] 20.1053 [0.000] 20.3953 [0.000] 20.4375 [0.000] 22.9907 [0.000] -[kpt 20 25 4] 28.1814 [0.000] 31.6631 [0.000] 32.1313 [0.000] 35.5584 [0.000] +[kpt 20 5 0] -66.9668 [1.000] -66.9293 [1.000] -33.2784 [1.000] -33.2110 [1.000] -33.1150 [1.000] +[kpt 20 5 1] -32.9978 [1.000] -32.9687 [1.000] -32.9069 [1.000] 13.6382 [1.000] 15.5576 [1.000] +[kpt 20 5 2] 16.6849 [1.000] 17.0260 [1.000] 17.2628 [1.000] 17.3905 [1.000] 19.3512 [0.000] +[kpt 20 5 3] 19.5596 [0.000] 20.1588 [0.000] 20.4555 [0.000] 20.5001 [0.000] 23.0454 [0.000] +[kpt 20 5 4] 28.2359 [0.000] 31.7144 [0.000] 32.1862 [0.000] 35.6105 [0.000] @@ -6431,19 +2499,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 21 25 0] -69.9097 [1.000] -69.9080 [1.000] -36.1127 [1.000] -36.1125 [1.000] -35.9317 [1.000] -[kpt 21 25 1] -35.9301 [1.000] -35.8194 [1.000] -35.8192 [1.000] 13.7073 [1.000] 13.7077 [1.000] -[kpt 21 25 2] 15.0117 [1.000] 15.0120 [1.000] 15.5928 [1.000] 15.5934 [1.000] 16.8823 [1.000] -[kpt 21 25 3] 16.8829 [1.000] 17.6727 [1.000] 17.6732 [1.000] 19.3618 [0.000] 19.3619 [0.000] -[kpt 21 25 4] 28.9516 [0.000] 28.9518 [0.000] 32.8099 [0.000] 32.8100 [0.000] +[kpt 21 5 0] -69.8462 [1.000] -69.8459 [1.000] -36.0540 [1.000] -36.0539 [1.000] -35.8716 [1.000] +[kpt 21 5 1] -35.8713 [1.000] -35.7595 [1.000] -35.7595 [1.000] 13.7070 [1.000] 13.7070 [1.000] +[kpt 21 5 2] 15.0392 [1.000] 15.0392 [1.000] 15.6132 [1.000] 15.6133 [1.000] 16.9285 [1.000] +[kpt 21 5 3] 16.9285 [1.000] 17.7209 [1.000] 17.7209 [1.000] 19.3822 [0.000] 19.3822 [0.000] +[kpt 21 5 4] 28.9389 [0.000] 28.9390 [0.000] 32.7864 [0.000] 32.7865 [0.000] ------------ SPIN DOWN -------------- -[kpt 21 25 0] -67.0172 [1.000] -67.0169 [1.000] -33.3275 [1.000] -33.3275 [1.000] -33.1219 [1.000] -[kpt 21 25 1] -33.1216 [1.000] -32.9977 [1.000] -32.9976 [1.000] 14.6986 [1.000] 14.6990 [1.000] -[kpt 21 25 2] 16.8520 [1.000] 16.8525 [1.000] 17.2697 [1.000] 17.2697 [1.000] 19.3497 [0.000] -[kpt 21 25 3] 19.3504 [0.000] 20.2504 [0.000] 20.2507 [0.000] 21.3663 [0.000] 21.3665 [0.000] -[kpt 21 25 4] 29.9566 [0.000] 29.9568 [0.000] 33.4726 [0.000] 33.4727 [0.000] +[kpt 21 5 0] -66.9473 [1.000] -66.9470 [1.000] -33.2615 [1.000] -33.2614 [1.000] -33.0554 [1.000] +[kpt 21 5 1] -33.0551 [1.000] -32.9310 [1.000] -32.9309 [1.000] 14.7472 [1.000] 14.7473 [1.000] +[kpt 21 5 2] 16.9058 [1.000] 16.9058 [1.000] 17.3262 [1.000] 17.3263 [1.000] 19.4045 [0.000] +[kpt 21 5 3] 19.4045 [0.000] 20.3070 [0.000] 20.3072 [0.000] 21.4247 [0.000] 21.4248 [0.000] +[kpt 21 5 4] 30.0115 [0.000] 30.0115 [0.000] 33.5242 [0.000] 33.5243 [0.000] @@ -6453,19 +2521,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 22 25 0] -69.9170 [1.000] -69.8985 [1.000] -36.1548 [1.000] -36.1227 [1.000] -35.9582 [1.000] -[kpt 22 25 1] -35.8989 [1.000] -35.8196 [1.000] -35.7915 [1.000] 13.3587 [1.000] 13.7478 [1.000] -[kpt 22 25 2] 14.8303 [1.000] 14.9975 [1.000] 15.7795 [1.000] 16.1680 [1.000] 16.9910 [1.000] -[kpt 22 25 3] 17.1150 [1.000] 17.2695 [1.000] 18.0210 [1.000] 18.8708 [0.000] 21.3566 [0.000] -[kpt 22 25 4] 25.5978 [0.000] 28.5775 [0.000] 32.1102 [0.000] 35.2688 [0.000] +[kpt 22 5 0] -69.8542 [1.000] -69.8357 [1.000] -36.0964 [1.000] -36.0642 [1.000] -35.8989 [1.000] +[kpt 22 5 1] -35.8393 [1.000] -35.7598 [1.000] -35.7315 [1.000] 13.3554 [1.000] 13.7604 [1.000] +[kpt 22 5 2] 14.8590 [1.000] 15.0259 [1.000] 15.8012 [1.000] 16.1697 [1.000] 17.0383 [1.000] +[kpt 22 5 3] 17.1662 [1.000] 17.3262 [1.000] 18.0668 [1.000] 18.8994 [0.000] 21.3496 [0.000] +[kpt 22 5 4] 25.5999 [0.000] 28.5664 [0.000] 32.0865 [0.000] 35.2323 [0.000] ------------ SPIN DOWN -------------- -[kpt 22 25 0] -67.0259 [1.000] -67.0057 [1.000] -33.3748 [1.000] -33.3392 [1.000] -33.1522 [1.000] -[kpt 22 25 1] -33.0857 [1.000] -32.9980 [1.000] -32.9669 [1.000] 14.2855 [1.000] 15.1958 [1.000] -[kpt 22 25 2] 16.7122 [1.000] 16.8731 [1.000] 17.3125 [1.000] 17.3896 [1.000] 19.5094 [0.000] -[kpt 22 25 3] 19.7700 [0.000] 20.1138 [0.000] 20.4971 [0.000] 20.9844 [0.000] 22.7420 [0.000] -[kpt 22 25 4] 26.9940 [0.000] 29.6286 [0.000] 32.7577 [0.000] 35.5853 [0.000] +[kpt 22 5 0] -66.9560 [1.000] -66.9358 [1.000] -33.3088 [1.000] -33.2732 [1.000] -33.0857 [1.000] +[kpt 22 5 1] -33.0192 [1.000] -32.9314 [1.000] -32.9002 [1.000] 14.3342 [1.000] 15.2459 [1.000] +[kpt 22 5 2] 16.7714 [1.000] 16.9319 [1.000] 17.3612 [1.000] 17.4432 [1.000] 19.5630 [0.000] +[kpt 22 5 3] 19.8220 [0.000] 20.1618 [0.000] 20.5568 [0.000] 21.0506 [0.000] 22.7991 [0.000] +[kpt 22 5 4] 27.0499 [0.000] 29.6838 [0.000] 32.8085 [0.000] 35.7034 [0.000] @@ -6475,19 +2543,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 23 25 0] -69.9078 [1.000] -69.9061 [1.000] -36.1546 [1.000] -36.1545 [1.000] -35.9275 [1.000] -[kpt 23 25 1] -35.9259 [1.000] -35.7989 [1.000] -35.7988 [1.000] 13.5127 [1.000] 13.5133 [1.000] -[kpt 23 25 2] 14.8085 [1.000] 14.8086 [1.000] 16.3712 [1.000] 16.3716 [1.000] 17.1095 [1.000] -[kpt 23 25 3] 17.1097 [1.000] 17.6527 [1.000] 17.6530 [1.000] 19.9589 [0.000] 19.9589 [0.000] -[kpt 23 25 4] 26.5090 [0.000] 26.5093 [0.000] 33.7506 [0.000] 33.7506 [0.000] +[kpt 23 5 0] -69.8443 [1.000] -69.8440 [1.000] -36.0962 [1.000] -36.0961 [1.000] -35.8674 [1.000] +[kpt 23 5 1] -35.8671 [1.000] -35.7389 [1.000] -35.7389 [1.000] 13.5206 [1.000] 13.5206 [1.000] +[kpt 23 5 2] 14.8365 [1.000] 14.8366 [1.000] 16.3888 [1.000] 16.3889 [1.000] 17.1597 [1.000] +[kpt 23 5 3] 17.1597 [1.000] 17.6979 [1.000] 17.6980 [1.000] 19.9668 [0.000] 19.9669 [0.000] +[kpt 23 5 4] 26.5064 [0.000] 26.5065 [0.000] 33.7212 [0.000] 33.7228 [0.000] ------------ SPIN DOWN -------------- -[kpt 23 25 0] -67.0151 [1.000] -67.0148 [1.000] -33.3749 [1.000] -33.3749 [1.000] -33.1169 [1.000] -[kpt 23 25 1] -33.1166 [1.000] -32.9751 [1.000] -32.9751 [1.000] 14.7920 [1.000] 14.7925 [1.000] -[kpt 23 25 2] 16.6714 [1.000] 16.6714 [1.000] 17.6671 [1.000] 17.6672 [1.000] 19.7185 [0.000] -[kpt 23 25 3] 19.7193 [0.000] 20.2768 [0.000] 20.2774 [0.000] 21.7266 [0.000] 21.7267 [0.000] -[kpt 23 25 4] 27.7884 [0.000] 27.7888 [0.000] 34.2475 [0.000] 34.2475 [0.000] +[kpt 23 5 0] -66.9452 [1.000] -66.9449 [1.000] -33.3089 [1.000] -33.3089 [1.000] -33.0504 [1.000] +[kpt 23 5 1] -33.0501 [1.000] -32.9084 [1.000] -32.9083 [1.000] 14.8422 [1.000] 14.8422 [1.000] +[kpt 23 5 2] 16.7303 [1.000] 16.7303 [1.000] 17.7185 [1.000] 17.7186 [1.000] 19.7716 [0.000] +[kpt 23 5 3] 19.7717 [0.000] 20.3286 [0.000] 20.3288 [0.000] 21.7898 [0.000] 21.7898 [0.000] +[kpt 23 5 4] 27.8444 [0.000] 27.8445 [0.000] 34.2986 [0.000] 34.3051 [0.000] @@ -6497,19 +2565,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.125000 0.500000 0 ------------- SPIN UP --------------- -[kpt 24 25 0] -69.9070 [1.000] -69.9053 [1.000] -36.1708 [1.000] -36.1708 [1.000] -35.9252 [1.000] -[kpt 24 25 1] -35.9236 [1.000] -35.7920 [1.000] -35.7920 [1.000] 13.4185 [1.000] 13.4191 [1.000] -[kpt 24 25 2] 14.6945 [1.000] 14.6945 [1.000] 17.1752 [1.000] 17.1752 [1.000] 17.1806 [1.000] -[kpt 24 25 3] 17.1807 [1.000] 17.3106 [1.000] 17.3113 [1.000] 20.2383 [0.000] 20.2383 [0.000] -[kpt 24 25 4] 25.5016 [0.000] 25.5020 [0.000] 34.6394 [0.000] 34.6394 [0.000] +[kpt 24 5 0] -69.8435 [1.000] -69.8433 [1.000] -36.1125 [1.000] -36.1124 [1.000] -35.8650 [1.000] +[kpt 24 5 1] -35.8648 [1.000] -35.7321 [1.000] -35.7321 [1.000] 13.4280 [1.000] 13.4281 [1.000] +[kpt 24 5 2] 14.7221 [1.000] 14.7221 [1.000] 17.1818 [1.000] 17.1818 [1.000] 17.2323 [1.000] +[kpt 24 5 3] 17.2324 [1.000] 17.3683 [1.000] 17.3685 [1.000] 20.2361 [0.000] 20.2361 [0.000] +[kpt 24 5 4] 25.5067 [0.000] 25.5068 [0.000] 34.6021 [0.000] 36.1662 [0.000] ------------ SPIN DOWN -------------- -[kpt 24 25 0] -67.0142 [1.000] -67.0139 [1.000] -33.3932 [1.000] -33.3932 [1.000] -33.1142 [1.000] -[kpt 24 25 1] -33.1139 [1.000] -32.9677 [1.000] -32.9676 [1.000] 14.7736 [1.000] 14.7741 [1.000] -[kpt 24 25 2] 16.5459 [1.000] 16.5460 [1.000] 18.1498 [0.718] 18.1498 [0.718] 19.8457 [0.000] -[kpt 24 25 3] 19.8465 [0.000] 20.1773 [0.000] 20.1780 [0.000] 21.8391 [0.000] 21.8391 [0.000] -[kpt 24 25 4] 26.9695 [0.000] 26.9700 [0.000] 34.9267 [0.000] 34.9267 [0.000] +[kpt 24 5 0] -66.9443 [1.000] -66.9440 [1.000] -33.3273 [1.000] -33.3273 [1.000] -33.0477 [1.000] +[kpt 24 5 1] -33.0474 [1.000] -32.9009 [1.000] -32.9009 [1.000] 14.8242 [1.000] 14.8242 [1.000] +[kpt 24 5 2] 16.6049 [1.000] 16.6050 [1.000] 18.2025 [0.328] 18.2026 [0.328] 19.8982 [0.000] +[kpt 24 5 3] 19.8983 [0.000] 20.2255 [0.000] 20.2257 [0.000] 21.9043 [0.000] 21.9043 [0.000] +[kpt 24 5 4] 27.0264 [0.000] 27.0264 [0.000] 34.9795 [0.000] 36.8699 [0.000] @@ -6519,19 +2587,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 25 25 0] -69.9336 [1.000] -69.8855 [1.000] -36.0762 [1.000] -36.0762 [1.000] -36.0455 [1.000] -[kpt 25 25 1] -35.8590 [1.000] -35.8268 [1.000] -35.8268 [1.000] 12.9355 [1.000] 14.6117 [1.000] -[kpt 25 25 2] 14.6117 [1.000] 15.0456 [1.000] 15.0456 [1.000] 15.0622 [1.000] 17.1229 [1.000] -[kpt 25 25 3] 17.1229 [1.000] 17.5700 [1.000] 17.5700 [1.000] 18.1817 [-0.052] 25.2072 [0.000] -[kpt 25 25 4] 25.2072 [0.000] 27.5504 [0.000] 34.1321 [0.000] 34.1321 [0.000] +[kpt 25 5 0] -69.8709 [1.000] -69.8227 [1.000] -36.0174 [1.000] -36.0174 [1.000] -35.9866 [1.000] +[kpt 25 5 1] -35.7993 [1.000] -35.7669 [1.000] -35.7669 [1.000] 12.9019 [1.000] 14.6334 [1.000] +[kpt 25 5 2] 14.6334 [1.000] 15.0746 [1.000] 15.0746 [1.000] 15.0874 [1.000] 17.1771 [1.000] +[kpt 25 5 3] 17.1771 [1.000] 17.6148 [1.000] 17.6148 [1.000] 18.2183 [-0.032] 25.1973 [0.000] +[kpt 25 5 4] 25.1973 [0.000] 27.5389 [0.000] 34.1031 [0.000] 34.1031 [0.000] ------------ SPIN DOWN -------------- -[kpt 25 25 0] -67.0444 [1.000] -66.9914 [1.000] -33.2853 [1.000] -33.2853 [1.000] -33.2521 [1.000] -[kpt 25 25 1] -33.0414 [1.000] -33.0060 [1.000] -33.0060 [1.000] 13.2394 [1.000] 16.3220 [1.000] -[kpt 25 25 2] 16.3220 [1.000] 16.8313 [1.000] 16.9420 [1.000] 16.9420 [1.000] 19.8822 [0.000] -[kpt 25 25 3] 19.8822 [0.000] 19.9706 [0.000] 19.9706 [0.000] 20.3756 [0.000] 26.3567 [0.000] -[kpt 25 25 4] 26.3567 [0.000] 28.4989 [0.000] 34.7115 [0.000] 34.7115 [0.000] +[kpt 25 5 0] -66.9745 [1.000] -66.9215 [1.000] -33.2192 [1.000] -33.2192 [1.000] -33.1859 [1.000] +[kpt 25 5 1] -32.9747 [1.000] -32.9393 [1.000] -32.9393 [1.000] 13.2864 [1.000] 16.3694 [1.000] +[kpt 25 5 2] 16.3694 [1.000] 16.8893 [1.000] 17.0003 [1.000] 17.0003 [1.000] 19.9312 [0.000] +[kpt 25 5 3] 19.9312 [0.000] 20.0314 [0.000] 20.0314 [0.000] 20.4411 [0.000] 26.4127 [0.000] +[kpt 25 5 4] 26.4127 [0.000] 28.5476 [0.000] 34.7674 [0.000] 34.7675 [0.000] @@ -6541,19 +2609,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 26 25 0] -69.9208 [1.000] -69.8947 [1.000] -36.1078 [1.000] -36.0878 [1.000] -36.0175 [1.000] -[kpt 26 25 1] -35.8824 [1.000] -35.8327 [1.000] -35.8186 [1.000] 13.6928 [1.000] 14.4407 [1.000] -[kpt 26 25 2] 14.7141 [1.000] 14.9034 [1.000] 15.0991 [1.000] 15.2553 [1.000] 17.0565 [1.000] -[kpt 26 25 3] 17.1830 [1.000] 17.3002 [1.000] 17.6438 [1.000] 19.0810 [0.000] 22.6096 [0.000] -[kpt 26 25 4] 27.0239 [0.000] 28.3335 [0.000] 31.5005 [0.000] 32.2922 [0.000] +[kpt 26 5 0] -69.8580 [1.000] -69.8319 [1.000] -36.0492 [1.000] -36.0291 [1.000] -35.9584 [1.000] +[kpt 26 5 1] -35.8228 [1.000] -35.7729 [1.000] -35.7588 [1.000] 13.6753 [1.000] 14.4570 [1.000] +[kpt 26 5 2] 14.7363 [1.000] 14.9294 [1.000] 15.1198 [1.000] 15.2781 [1.000] 17.1088 [1.000] +[kpt 26 5 3] 17.2294 [1.000] 17.3559 [1.000] 17.6911 [1.000] 19.1106 [0.000] 22.6086 [0.000] +[kpt 26 5 4] 27.0123 [0.000] 28.3198 [0.000] 31.4785 [0.000] 32.2707 [0.000] ------------ SPIN DOWN -------------- -[kpt 26 25 0] -67.0301 [1.000] -67.0015 [1.000] -33.3216 [1.000] -33.2997 [1.000] -33.2194 [1.000] -[kpt 26 25 1] -33.0682 [1.000] -33.0122 [1.000] -32.9971 [1.000] 14.2714 [1.000] 15.9241 [1.000] -[kpt 26 25 2] 16.4310 [1.000] 16.7193 [1.000] 16.8429 [1.000] 16.9624 [1.000] 19.6612 [0.000] -[kpt 26 25 3] 19.7451 [0.000] 20.1122 [0.000] 20.1657 [0.000] 21.1745 [0.000] 24.0384 [0.000] -[kpt 26 25 4] 28.1113 [0.000] 29.2279 [0.000] 32.2793 [0.000] 32.9894 [0.000] +[kpt 26 5 0] -66.9603 [1.000] -66.9316 [1.000] -33.2555 [1.000] -33.2336 [1.000] -33.1532 [1.000] +[kpt 26 5 1] -33.0017 [1.000] -32.9455 [1.000] -32.9304 [1.000] 14.3196 [1.000] 15.9762 [1.000] +[kpt 26 5 2] 16.4812 [1.000] 16.7753 [1.000] 16.9014 [1.000] 17.0171 [1.000] 19.7178 [0.000] +[kpt 26 5 3] 19.7957 [0.000] 20.1613 [0.000] 20.2232 [0.000] 21.2398 [0.000] 24.0962 [0.000] +[kpt 26 5 4] 28.1689 [0.000] 29.2764 [0.000] 32.3366 [0.000] 33.0410 [0.000] @@ -6563,19 +2631,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 27 25 0] -69.9078 [1.000] -69.9061 [1.000] -36.1120 [1.000] -36.1118 [1.000] -35.9501 [1.000] -[kpt 27 25 1] -35.9485 [1.000] -35.8198 [1.000] -35.8196 [1.000] 14.0786 [1.000] 14.0792 [1.000] -[kpt 27 25 2] 14.7998 [1.000] 14.8005 [1.000] 15.4309 [1.000] 15.4319 [1.000] 17.0371 [1.000] -[kpt 27 25 3] 17.0375 [1.000] 17.4882 [1.000] 17.4887 [1.000] 20.4475 [0.000] 20.4475 [0.000] -[kpt 27 25 4] 29.1319 [0.000] 29.1322 [0.000] 29.9988 [0.000] 29.9989 [0.000] +[kpt 27 5 0] -69.8443 [1.000] -69.8441 [1.000] -36.0533 [1.000] -36.0533 [1.000] -35.8901 [1.000] +[kpt 27 5 1] -35.8898 [1.000] -35.7598 [1.000] -35.7598 [1.000] 14.0844 [1.000] 14.0845 [1.000] +[kpt 27 5 2] 14.8236 [1.000] 14.8237 [1.000] 15.4474 [1.000] 15.4475 [1.000] 17.0867 [1.000] +[kpt 27 5 3] 17.0868 [1.000] 17.5404 [1.000] 17.5405 [1.000] 20.4623 [0.000] 20.4624 [0.000] +[kpt 27 5 4] 29.1160 [0.000] 29.1161 [0.000] 29.9812 [0.000] 29.9812 [0.000] ------------ SPIN DOWN -------------- -[kpt 27 25 0] -67.0151 [1.000] -67.0148 [1.000] -33.3267 [1.000] -33.3266 [1.000] -33.1432 [1.000] -[kpt 27 25 1] -33.1429 [1.000] -32.9980 [1.000] -32.9980 [1.000] 15.1947 [1.000] 15.1951 [1.000] -[kpt 27 25 2] 16.5498 [1.000] 16.5504 [1.000] 17.0132 [1.000] 17.0136 [1.000] 19.6260 [0.000] -[kpt 27 25 3] 19.6268 [0.000] 20.1972 [0.000] 20.1977 [0.000] 22.2710 [0.000] 22.2712 [0.000] -[kpt 27 25 4] 30.0863 [0.000] 30.0867 [0.000] 30.7922 [0.000] 30.7922 [0.000] +[kpt 27 5 0] -66.9452 [1.000] -66.9449 [1.000] -33.2606 [1.000] -33.2606 [1.000] -33.0768 [1.000] +[kpt 27 5 1] -33.0765 [1.000] -32.9313 [1.000] -32.9313 [1.000] 15.2452 [1.000] 15.2452 [1.000] +[kpt 27 5 2] 16.6034 [1.000] 16.6034 [1.000] 17.0709 [1.000] 17.0710 [1.000] 19.6794 [0.000] +[kpt 27 5 3] 19.6795 [0.000] 20.2494 [0.000] 20.2497 [0.000] 22.3329 [0.000] 22.3330 [0.000] +[kpt 27 5 4] 30.1444 [0.000] 30.1445 [0.000] 30.8407 [0.000] 30.8409 [0.000] @@ -6585,19 +2653,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 28 25 0] -69.9130 [1.000] -69.8988 [1.000] -36.1107 [1.000] -36.1101 [1.000] -36.0016 [1.000] -[kpt 28 25 1] -35.9031 [1.000] -35.8326 [1.000] -35.8250 [1.000] 14.0253 [1.000] 14.1991 [1.000] -[kpt 28 25 2] 14.7479 [1.000] 14.8390 [1.000] 15.3607 [1.000] 15.4787 [1.000] 17.1905 [1.000] -[kpt 28 25 3] 17.2057 [1.000] 17.2795 [1.000] 17.5379 [1.000] 20.1460 [0.000] 23.0318 [0.000] -[kpt 28 25 4] 25.7159 [0.000] 29.0208 [0.000] 29.0998 [0.000] 32.5492 [0.000] +[kpt 28 5 0] -69.8502 [1.000] -69.8360 [1.000] -36.0521 [1.000] -36.0515 [1.000] -35.9424 [1.000] +[kpt 28 5 1] -35.8436 [1.000] -35.7728 [1.000] -35.7652 [1.000] 14.0261 [1.000] 14.2155 [1.000] +[kpt 28 5 2] 14.7737 [1.000] 14.8624 [1.000] 15.3686 [1.000] 15.4959 [1.000] 17.2442 [1.000] +[kpt 28 5 3] 17.2558 [1.000] 17.3362 [1.000] 17.5877 [1.000] 20.1657 [0.000] 23.0252 [0.000] +[kpt 28 5 4] 25.7125 [0.000] 29.0037 [0.000] 29.0844 [0.000] 32.5261 [0.000] ------------ SPIN DOWN -------------- -[kpt 28 25 0] -67.0215 [1.000] -67.0060 [1.000] -33.3251 [1.000] -33.3248 [1.000] -33.2018 [1.000] -[kpt 28 25 1] -33.0914 [1.000] -33.0129 [1.000] -33.0040 [1.000] 14.9994 [1.000] 15.7223 [1.000] -[kpt 28 25 2] 16.5467 [1.000] 16.5753 [1.000] 16.7841 [1.000] 16.9503 [1.000] 19.8189 [0.000] -[kpt 28 25 3] 19.9266 [0.000] 20.1195 [0.000] 20.1700 [0.000] 22.0467 [0.000] 24.3227 [0.000] -[kpt 28 25 4] 26.9853 [0.000] 29.8508 [0.000] 30.0306 [0.000] 33.1493 [0.000] +[kpt 28 5 0] -66.9516 [1.000] -66.9360 [1.000] -33.2591 [1.000] -33.2587 [1.000] -33.1355 [1.000] +[kpt 28 5 1] -33.0249 [1.000] -32.9463 [1.000] -32.9373 [1.000] 15.0494 [1.000] 15.7753 [1.000] +[kpt 28 5 2] 16.6049 [1.000] 16.6316 [1.000] 16.8396 [1.000] 17.0019 [1.000] 19.8724 [0.000] +[kpt 28 5 3] 19.9771 [0.000] 20.1679 [0.000] 20.2243 [0.000] 22.1121 [0.000] 24.3820 [0.000] +[kpt 28 5 4] 27.0418 [0.000] 29.9012 [0.000] 30.0857 [0.000] 33.2096 [0.000] @@ -6607,19 +2675,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 29 25 0] -69.9060 [1.000] -69.9043 [1.000] -36.1195 [1.000] -36.1194 [1.000] -35.9518 [1.000] -[kpt 29 25 1] -35.9502 [1.000] -35.8286 [1.000] -35.8285 [1.000] 14.0480 [1.000] 14.0487 [1.000] -[kpt 29 25 2] 14.7329 [1.000] 14.7331 [1.000] 15.7440 [1.000] 15.7445 [1.000] 17.1979 [1.000] -[kpt 29 25 3] 17.1979 [1.000] 17.3939 [1.000] 17.3944 [1.000] 21.5380 [0.000] 21.5380 [0.000] -[kpt 29 25 4] 26.8963 [0.000] 26.8966 [0.000] 30.7184 [0.000] 30.7185 [0.000] +[kpt 29 5 0] -69.8425 [1.000] -69.8422 [1.000] -36.0609 [1.000] -36.0608 [1.000] -35.8918 [1.000] +[kpt 29 5 1] -35.8915 [1.000] -35.7687 [1.000] -35.7687 [1.000] 14.0600 [1.000] 14.0600 [1.000] +[kpt 29 5 2] 14.7571 [1.000] 14.7572 [1.000] 15.7548 [1.000] 15.7549 [1.000] 17.2505 [1.000] +[kpt 29 5 3] 17.2506 [1.000] 17.4487 [1.000] 17.4489 [1.000] 21.5424 [0.000] 21.5424 [0.000] +[kpt 29 5 4] 26.8882 [0.000] 26.8882 [0.000] 30.6969 [0.000] 30.6970 [0.000] ------------ SPIN DOWN -------------- -[kpt 29 25 0] -67.0130 [1.000] -67.0127 [1.000] -33.3353 [1.000] -33.3353 [1.000] -33.1452 [1.000] -[kpt 29 25 1] -33.1449 [1.000] -33.0083 [1.000] -33.0083 [1.000] 15.4086 [1.000] 15.4091 [1.000] -[kpt 29 25 2] 16.4865 [1.000] 16.4867 [1.000] 17.0613 [1.000] 17.0615 [1.000] 19.8954 [0.000] -[kpt 29 25 3] 19.8961 [0.000] 20.1886 [0.000] 20.1893 [0.000] 23.1044 [0.000] 23.1045 [0.000] -[kpt 29 25 4] 28.0295 [0.000] 28.0299 [0.000] 31.4369 [0.000] 31.4369 [0.000] +[kpt 29 5 0] -66.9431 [1.000] -66.9428 [1.000] -33.2692 [1.000] -33.2692 [1.000] -33.0787 [1.000] +[kpt 29 5 1] -33.0785 [1.000] -32.9416 [1.000] -32.9416 [1.000] 15.4608 [1.000] 15.4609 [1.000] +[kpt 29 5 2] 16.5440 [1.000] 16.5440 [1.000] 17.1158 [1.000] 17.1159 [1.000] 19.9472 [0.000] +[kpt 29 5 3] 19.9474 [0.000] 20.2385 [0.000] 20.2388 [0.000] 23.1673 [0.000] 23.1673 [0.000] +[kpt 29 5 4] 28.0854 [0.000] 28.0854 [0.000] 31.4889 [0.000] 31.4890 [0.000] @@ -6629,19 +2697,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.250000 0.500000 0 ------------- SPIN UP --------------- -[kpt 30 25 0] -69.9052 [1.000] -69.9035 [1.000] -36.1249 [1.000] -36.1249 [1.000] -35.9474 [1.000] -[kpt 30 25 1] -35.9458 [1.000] -35.8349 [1.000] -35.8349 [1.000] 13.9766 [1.000] 13.9774 [1.000] -[kpt 30 25 2] 14.6485 [1.000] 14.6485 [1.000] 16.0986 [1.000] 16.0986 [1.000] 17.2519 [1.000] -[kpt 30 25 3] 17.2520 [1.000] 17.3234 [1.000] 17.3241 [1.000] 22.1752 [0.000] 22.1752 [0.000] -[kpt 30 25 4] 25.6964 [0.000] 25.6968 [0.000] 31.9898 [0.000] 31.9899 [0.000] +[kpt 30 5 0] -69.8417 [1.000] -69.8414 [1.000] -36.0663 [1.000] -36.0663 [1.000] -35.8873 [1.000] +[kpt 30 5 1] -35.8871 [1.000] -35.7752 [1.000] -35.7751 [1.000] 13.9890 [1.000] 13.9890 [1.000] +[kpt 30 5 2] 14.6731 [1.000] 14.6731 [1.000] 16.1080 [1.000] 16.1080 [1.000] 17.3056 [1.000] +[kpt 30 5 3] 17.3057 [1.000] 17.3813 [1.000] 17.3814 [1.000] 22.1698 [0.000] 22.1698 [0.000] +[kpt 30 5 4] 25.6965 [0.000] 25.6965 [0.000] 31.9634 [0.000] 31.9670 [0.000] ------------ SPIN DOWN -------------- -[kpt 30 25 0] -67.0121 [1.000] -67.0118 [1.000] -33.3416 [1.000] -33.3415 [1.000] -33.1400 [1.000] -[kpt 30 25 1] -33.1397 [1.000] -33.0157 [1.000] -33.0157 [1.000] 15.3911 [1.000] 15.3917 [1.000] -[kpt 30 25 2] 16.4116 [1.000] 16.4116 [1.000] 17.3286 [1.000] 17.3286 [1.000] 19.9859 [0.000] -[kpt 30 25 3] 19.9867 [0.000] 20.1945 [0.000] 20.1952 [0.000] 23.5106 [0.000] 23.5106 [0.000] -[kpt 30 25 4] 27.0305 [0.000] 27.0310 [0.000] 32.5852 [0.000] 32.5852 [0.000] +[kpt 30 5 0] -66.9422 [1.000] -66.9419 [1.000] -33.2755 [1.000] -33.2755 [1.000] -33.0735 [1.000] +[kpt 30 5 1] -33.0732 [1.000] -32.9491 [1.000] -32.9491 [1.000] 15.4437 [1.000] 15.4438 [1.000] +[kpt 30 5 2] 16.4700 [1.000] 16.4700 [1.000] 17.3836 [1.000] 17.3836 [1.000] 20.0373 [0.000] +[kpt 30 5 3] 20.0374 [0.000] 20.2427 [0.000] 20.2430 [0.000] 23.5734 [0.000] 23.5734 [0.000] +[kpt 30 5 4] 27.0869 [0.000] 27.0870 [0.000] 32.6439 [0.000] 32.6484 [0.000] @@ -6651,19 +2719,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 31 25 0] -69.9080 [1.000] -69.9002 [1.000] -36.0957 [1.000] -36.0454 [1.000] -36.0454 [1.000] -[kpt 31 25 1] -35.8948 [1.000] -35.8948 [1.000] -35.8441 [1.000] 14.3682 [1.000] 14.7162 [1.000] -[kpt 31 25 2] 14.7162 [1.000] 14.8763 [1.000] 15.0992 [1.000] 15.0992 [1.000] 17.2840 [1.000] -[kpt 31 25 3] 17.2840 [1.000] 17.3387 [1.000] 17.3387 [1.000] 21.5282 [0.000] 25.0630 [0.000] -[kpt 31 25 4] 25.0630 [0.000] 27.5281 [0.000] 29.8625 [0.000] 29.8625 [0.000] +[kpt 31 5 0] -69.8451 [1.000] -69.8374 [1.000] -36.0370 [1.000] -35.9865 [1.000] -35.9865 [1.000] +[kpt 31 5 1] -35.8353 [1.000] -35.8353 [1.000] -35.7844 [1.000] 14.3885 [1.000] 14.7383 [1.000] +[kpt 31 5 2] 14.7383 [1.000] 14.8727 [1.000] 15.1156 [1.000] 15.1156 [1.000] 17.3403 [1.000] +[kpt 31 5 3] 17.3403 [1.000] 17.3923 [1.000] 17.3923 [1.000] 21.5384 [0.000] 25.0531 [0.000] +[kpt 31 5 4] 25.0531 [0.000] 27.5179 [0.000] 29.8418 [0.000] 29.8438 [0.000] ------------ SPIN DOWN -------------- -[kpt 31 25 0] -67.0158 [1.000] -67.0074 [1.000] -33.3085 [1.000] -33.2517 [1.000] -33.2517 [1.000] -[kpt 31 25 1] -33.0827 [1.000] -33.0827 [1.000] -33.0255 [1.000] 15.8179 [1.000] 16.0041 [1.000] -[kpt 31 25 2] 16.4077 [1.000] 16.4077 [1.000] 16.5988 [1.000] 16.5988 [1.000] 20.0774 [0.000] -[kpt 31 25 3] 20.0774 [0.000] 20.1096 [0.000] 20.1096 [0.000] 23.2041 [0.000] 26.2146 [0.000] -[kpt 31 25 4] 26.2146 [0.000] 28.5069 [0.000] 30.6770 [0.000] 30.6770 [0.000] +[kpt 31 5 0] -66.9459 [1.000] -66.9375 [1.000] -33.2424 [1.000] -33.1855 [1.000] -33.1855 [1.000] +[kpt 31 5 1] -33.0162 [1.000] -33.0162 [1.000] -32.9589 [1.000] 15.8697 [1.000] 16.0609 [1.000] +[kpt 31 5 2] 16.4647 [1.000] 16.4647 [1.000] 16.6529 [1.000] 16.6529 [1.000] 20.1287 [0.000] +[kpt 31 5 3] 20.1287 [0.000] 20.1585 [0.000] 20.1585 [0.000] 23.2685 [0.000] 26.2744 [0.000] +[kpt 31 5 4] 26.2744 [0.000] 28.5546 [0.000] 30.7353 [0.000] 30.7371 [0.000] @@ -6673,19 +2741,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 32]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 32 25 0] -69.9041 [1.000] -69.9025 [1.000] -36.0768 [1.000] -36.0768 [1.000] -35.9703 [1.000] -[kpt 32 25 1] -35.9687 [1.000] -35.8715 [1.000] -35.8714 [1.000] 14.4489 [1.000] 14.4496 [1.000] -[kpt 32 25 2] 14.8217 [1.000] 14.8228 [1.000] 15.2715 [1.000] 15.2723 [1.000] 17.2893 [1.000] -[kpt 32 25 3] 17.2896 [1.000] 17.3435 [1.000] 17.3441 [1.000] 23.1709 [0.000] 23.1710 [0.000] -[kpt 32 25 4] 27.3526 [0.000] 27.3531 [0.000] 28.4857 [0.000] 28.4860 [0.000] +[kpt 32 5 0] -69.8406 [1.000] -69.8404 [1.000] -36.0181 [1.000] -36.0180 [1.000] -35.9104 [1.000] +[kpt 32 5 1] -35.9101 [1.000] -35.8118 [1.000] -35.8118 [1.000] 14.4674 [1.000] 14.4676 [1.000] +[kpt 32 5 2] 14.8408 [1.000] 14.8409 [1.000] 15.2827 [1.000] 15.2827 [1.000] 17.3448 [1.000] +[kpt 32 5 3] 17.3449 [1.000] 17.4004 [1.000] 17.4005 [1.000] 23.1694 [0.000] 23.1694 [0.000] +[kpt 32 5 4] 27.3382 [0.000] 27.3382 [0.000] 28.4709 [0.000] 28.4711 [0.000] ------------ SPIN DOWN -------------- -[kpt 32 25 0] -67.0109 [1.000] -67.0106 [1.000] -33.2873 [1.000] -33.2873 [1.000] -33.1666 [1.000] -[kpt 32 25 1] -33.1663 [1.000] -33.0565 [1.000] -33.0565 [1.000] 15.9819 [1.000] 15.9824 [1.000] -[kpt 32 25 2] 16.4066 [1.000] 16.4072 [1.000] 16.6429 [1.000] 16.6434 [1.000] 20.0841 [0.000] -[kpt 32 25 3] 20.0848 [0.000] 20.1848 [0.000] 20.1855 [0.000] 24.5443 [0.000] 24.5444 [0.000] -[kpt 32 25 4] 28.3461 [0.000] 28.3466 [0.000] 29.3538 [0.000] 29.3539 [0.000] +[kpt 32 5 0] -66.9410 [1.000] -66.9407 [1.000] -33.2212 [1.000] -33.2212 [1.000] -33.1002 [1.000] +[kpt 32 5 1] -33.1000 [1.000] -32.9899 [1.000] -32.9899 [1.000] 16.0375 [1.000] 16.0376 [1.000] +[kpt 32 5 2] 16.4625 [1.000] 16.4626 [1.000] 16.6991 [1.000] 16.6993 [1.000] 20.1341 [0.000] +[kpt 32 5 3] 20.1344 [0.000] 20.2338 [0.000] 20.2341 [0.000] 24.6063 [0.000] 24.6063 [0.000] +[kpt 32 5 4] 28.4059 [0.000] 28.4059 [0.000] 29.4027 [0.000] 29.4029 [0.000] @@ -6695,19 +2763,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 33]: 0.375000 0.500000 0 ------------- SPIN UP --------------- -[kpt 33 25 0] -69.9034 [1.000] -69.9017 [1.000] -36.0569 [1.000] -36.0568 [1.000] -35.9695 [1.000] -[kpt 33 25 1] -35.9679 [1.000] -35.8999 [1.000] -35.8999 [1.000] 14.5976 [1.000] 14.5987 [1.000] -[kpt 33 25 2] 14.6760 [1.000] 14.6760 [1.000] 15.3381 [1.000] 15.3381 [1.000] 17.3177 [1.000] -[kpt 33 25 3] 17.3181 [1.000] 17.3362 [1.000] 17.3369 [1.000] 24.3492 [0.000] 24.3492 [0.000] -[kpt 33 25 4] 26.1867 [0.000] 26.1871 [0.000] 29.2982 [0.000] 29.2982 [0.000] +[kpt 33 5 0] -69.8399 [1.000] -69.8396 [1.000] -35.9980 [1.000] -35.9980 [1.000] -35.9096 [1.000] +[kpt 33 5 1] -35.9093 [1.000] -35.8404 [1.000] -35.8404 [1.000] 14.6133 [1.000] 14.6134 [1.000] +[kpt 33 5 2] 14.6967 [1.000] 14.6967 [1.000] 15.3509 [1.000] 15.3509 [1.000] 17.3742 [1.000] +[kpt 33 5 3] 17.3743 [1.000] 17.3942 [1.000] 17.3944 [1.000] 24.3398 [0.000] 24.3398 [0.000] +[kpt 33 5 4] 26.1790 [0.000] 26.1792 [0.000] 29.2786 [0.000] 29.2809 [0.000] ------------ SPIN DOWN -------------- -[kpt 33 25 0] -67.0101 [1.000] -67.0097 [1.000] -33.2650 [1.000] -33.2650 [1.000] -33.1657 [1.000] -[kpt 33 25 1] -33.1654 [1.000] -33.0887 [1.000] -33.0886 [1.000] 16.0827 [1.000] 16.0833 [1.000] -[kpt 33 25 2] 16.3211 [1.000] 16.3211 [1.000] 16.7227 [1.000] 16.7227 [1.000] 20.1447 [0.000] -[kpt 33 25 3] 20.1455 [0.000] 20.2117 [0.000] 20.2125 [0.000] 25.5129 [0.000] 25.5129 [0.000] -[kpt 33 25 4] 27.3237 [0.000] 27.3241 [0.000] 30.1202 [0.000] 30.1202 [0.000] +[kpt 33 5 0] -66.9401 [1.000] -66.9399 [1.000] -33.1989 [1.000] -33.1988 [1.000] -33.0993 [1.000] +[kpt 33 5 1] -33.0990 [1.000] -33.0222 [1.000] -33.0221 [1.000] 16.1381 [1.000] 16.1383 [1.000] +[kpt 33 5 2] 16.3786 [1.000] 16.3787 [1.000] 16.7788 [1.000] 16.7788 [1.000] 20.1942 [0.000] +[kpt 33 5 3] 20.1944 [0.000] 20.2599 [0.000] 20.2602 [0.000] 25.5745 [0.000] 25.5745 [0.000] +[kpt 33 5 4] 27.3806 [0.000] 27.3807 [0.000] 30.1801 [0.000] 30.1821 [0.000] @@ -6717,61 +2785,29 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 34]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 34 25 0] -69.9026 [1.000] -69.9009 [1.000] -35.9785 [1.000] -35.9785 [1.000] -35.9785 [1.000] -[kpt 34 25 1] -35.9770 [1.000] -35.9770 [1.000] -35.9769 [1.000] 14.8786 [1.000] 14.8786 [1.000] -[kpt 34 25 2] 14.8786 [1.000] 14.8799 [1.000] 14.8799 [1.000] 14.8799 [1.000] 17.3415 [1.000] -[kpt 34 25 3] 17.3415 [1.000] 17.3422 [1.000] 17.3422 [1.000] 26.7335 [0.000] 26.7335 [0.000] -[kpt 34 25 4] 26.7335 [0.000] 26.7341 [0.000] 26.7341 [0.000] 26.7341 [0.000] +[kpt 34 5 0] -69.8391 [1.000] -69.8388 [1.000] -35.9187 [1.000] -35.9187 [1.000] -35.9187 [1.000] +[kpt 34 5 1] -35.9185 [1.000] -35.9185 [1.000] -35.9184 [1.000] 14.8958 [1.000] 14.8958 [1.000] +[kpt 34 5 2] 14.8958 [1.000] 14.8959 [1.000] 14.8959 [1.000] 14.8959 [1.000] 17.3996 [1.000] +[kpt 34 5 3] 17.3996 [1.000] 17.3997 [1.000] 17.3997 [1.000] 26.7195 [0.000] 26.7195 [0.000] +[kpt 34 5 4] 26.7195 [0.000] 26.7195 [0.000] 26.7209 [0.000] 26.7209 [0.000] ------------ SPIN DOWN -------------- -[kpt 34 25 0] -67.0092 [1.000] -67.0089 [1.000] -33.1762 [1.000] -33.1762 [1.000] -33.1762 [1.000] -[kpt 34 25 1] -33.1759 [1.000] -33.1759 [1.000] -33.1759 [1.000] 16.3963 [1.000] 16.3963 [1.000] -[kpt 34 25 2] 16.3963 [1.000] 16.3969 [1.000] 16.3969 [1.000] 16.3969 [1.000] 20.2189 [0.000] -[kpt 34 25 3] 20.2189 [0.000] 20.2196 [0.000] 20.2196 [0.000] 27.7363 [0.000] 27.7363 [0.000] -[kpt 34 25 4] 27.7363 [0.000] 27.7369 [0.000] 27.7369 [0.000] 27.7369 [0.000] - +[kpt 34 5 0] -66.9393 [1.000] -66.9390 [1.000] -33.1099 [1.000] -33.1099 [1.000] -33.1099 [1.000] +[kpt 34 5 1] -33.1096 [1.000] -33.1096 [1.000] -33.1096 [1.000] 16.4533 [1.000] 16.4533 [1.000] +[kpt 34 5 2] 16.4533 [1.000] 16.4535 [1.000] 16.4535 [1.000] 16.4535 [1.000] 20.2671 [0.000] +[kpt 34 5 3] 20.2671 [0.000] 20.2674 [0.000] 20.2674 [0.000] 27.7969 [0.000] 27.7970 [0.000] +[kpt 34 5 4] 27.7970 [0.000] 27.7970 [0.000] 27.7984 [0.000] 27.7985 [0.000] -Total charge in supercell = 31.99997003 - quench: [md: 0/100 scf: 25/200 step time: 1.46 scf time: 40.31 secs RMS[dV]: 5.16e-04 ] - - -average potential = 3.21e-16 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -FERMI ENERGY = 18.15491969 eV -@@ EIGENVALUE SUM = -15.948061 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.365183 Ha -@@ VXC = -35.186678 Ha -@@ EXC = -29.231053 Ha -@@ TOTAL ENERGY = -250.348410 Ha -@@ estimated error = 1.34e-06 Ha -@@ TOTAL MAGNETIZATION = 4.50710452 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.78700641 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 26/200 step time: 1.15 scf time: 41.45 secs RMS[dV]: 2.59e-04 ] +Total charge in supercell = 31.99997005 + quench: [md: 0/100 scf: 5/200 step time: 1.49 scf time: 14.66 secs RMS[dV]: 1.59e-02 ] -average potential = 5.23e-16 +average potential = 4.04e-16 +Davidson converged in 2 steps +Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -6782,100 +2818,99 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 1 steps Davidson converged in 2 steps -Davidson converged in 1 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 18.15691739 eV -@@ EIGENVALUE SUM = -15.946344 Ha +FERMI ENERGY = 18.16946136 eV +@@ EIGENVALUE SUM = -15.927663 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.366874 Ha -@@ VXC = -35.186628 Ha -@@ EXC = -29.231028 Ha -@@ TOTAL ENERGY = -250.348410 Ha -@@ estimated error = 1.14e-06 Ha -@@ TOTAL MAGNETIZATION = 4.50520720 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.78234663 Bohr mag/cell +@@ ELECTROSTATIC = -66.386360 Ha +@@ VXC = -35.189359 Ha +@@ EXC = -29.232904 Ha +@@ TOTAL ENERGY = -250.348359 Ha +@@ estimated error = 1.37e-04 Ha +@@ TOTAL MAGNETIZATION = 4.59498101 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.77934223 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 27/200 step time: 1.09 scf time: 42.54 secs RMS[dV]: 2.38e-04 ] + quench: [md: 0/100 scf: 6/200 step time: 1.88 scf time: 16.54 secs RMS[dV]: 2.23e-03 ] -average potential = -3.46e-17 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps +average potential = 1.42e-16 +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps -FERMI ENERGY = 18.15730829 eV -@@ EIGENVALUE SUM = -15.945673 Ha +FERMI ENERGY = 18.16754786 eV +@@ EIGENVALUE SUM = -15.928956 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.367580 Ha -@@ VXC = -35.186778 Ha -@@ EXC = -29.231143 Ha -@@ TOTAL ENERGY = -250.348410 Ha -@@ estimated error = 2.30e-07 Ha -@@ TOTAL MAGNETIZATION = 4.50609277 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.78285919 Bohr mag/cell +@@ ELECTROSTATIC = -66.385231 Ha +@@ VXC = -35.190371 Ha +@@ EXC = -29.233784 Ha +@@ TOTAL ENERGY = -250.348391 Ha +@@ estimated error = 1.11e-06 Ha +@@ TOTAL MAGNETIZATION = 4.56275131 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.79138707 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 28/200 step time: 1.04 scf time: 43.58 secs RMS[dV]: 1.19e-04 ] + quench: [md: 0/100 scf: 7/200 step time: 2.53 scf time: 19.07 secs RMS[dV]: 9.11e-04 ] -average potential = -5.74e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps +average potential = -7.67e-17 Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps -FERMI ENERGY = 18.15677664 eV -@@ EIGENVALUE SUM = -15.944276 Ha +FERMI ENERGY = 18.15791348 eV +@@ EIGENVALUE SUM = -15.941289 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.369220 Ha -@@ VXC = -35.187710 Ha -@@ EXC = -29.231833 Ha -@@ TOTAL ENERGY = -250.348410 Ha -@@ estimated error = 1.62e-07 Ha -@@ TOTAL MAGNETIZATION = 4.51200015 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.79229135 Bohr mag/cell +@@ ELECTROSTATIC = -66.372475 Ha +@@ VXC = -35.188631 Ha +@@ EXC = -29.232474 Ha +@@ TOTAL ENERGY = -250.348399 Ha +@@ estimated error = 4.14e-06 Ha +@@ TOTAL MAGNETIZATION = 4.52990543 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.79809615 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 29/200 step time: 1.54 scf time: 45.12 secs RMS[dV]: 1.29e-04 ] + quench: [md: 0/100 scf: 8/200 step time: 1.94 scf time: 21.00 secs RMS[dV]: 7.95e-04 ] -average potential = 3.81e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps +average potential = -2.58e-16 +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps @@ -6883,30 +2918,63 @@ Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps + +FERMI ENERGY = 18.15823576 eV +@@ EIGENVALUE SUM = -15.940949 Ha +@@ ION_ION = -173.990792 Ha +@@ ELECTROSTATIC = -66.372810 Ha +@@ VXC = -35.188692 Ha +@@ EXC = -29.232541 Ha +@@ TOTAL ENERGY = -250.348399 Ha +@@ estimated error = 1.73e-08 Ha +@@ TOTAL MAGNETIZATION = 4.52681967 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.79771952 Bohr mag/cell +Charge density mixing: Broyden + quench: [md: 0/100 scf: 9/200 step time: 2.61 scf time: 23.61 secs RMS[dV]: 4.74e-05 ] + + +average potential = 9.20e-17 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 18.15640778 eV -@@ EIGENVALUE SUM = -15.943979 Ha +FERMI ENERGY = 18.15744889 eV +@@ EIGENVALUE SUM = -15.942358 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.369603 Ha -@@ VXC = -35.188033 Ha -@@ EXC = -29.232070 Ha -@@ TOTAL ENERGY = -250.348410 Ha -@@ estimated error = 4.09e-08 Ha -@@ TOTAL MAGNETIZATION = 4.51382544 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.79605842 Bohr mag/cell +@@ ELECTROSTATIC = -66.371305 Ha +@@ VXC = -35.188351 Ha +@@ EXC = -29.232297 Ha +@@ TOTAL ENERGY = -250.348399 Ha +@@ estimated error = 6.83e-08 Ha +@@ TOTAL MAGNETIZATION = 4.52167047 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.79644450 Bohr mag/cell Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 4 files = 8.5 Mb -WriteData: writing took 0.1 seconds, writing speed 73.319 Mbps +WriteData: total size of each of the 4 files = 8.7 Mb +WriteData: writing took 0.1 seconds, writing speed 96.667 Mbps WriteRestart: writing took 0.1 seconds @@ -6915,19 +2983,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 30 0] -69.9839 [1.000] -69.8479 [1.000] -36.0713 [1.000] -36.0713 [1.000] -36.0713 [1.000] -[kpt 0 30 1] -35.7762 [1.000] -35.7762 [1.000] -35.7762 [1.000] 9.6671 [1.000] 13.3271 [1.000] -[kpt 0 30 2] 13.3271 [1.000] 15.8059 [1.000] 15.8059 [1.000] 15.8059 [1.000] 17.1164 [1.000] -[kpt 0 30 3] 17.1164 [1.000] 18.2322 [0.001] 18.2322 [0.001] 18.2322 [0.001] 27.9624 [0.000] -[kpt 0 30 4] 27.9624 [0.000] 27.9624 [0.000] 33.7780 [0.000] 33.7780 [0.000] +[kpt 0 10 0] -69.9823 [1.000] -69.8464 [1.000] -36.0699 [1.000] -36.0699 [1.000] -36.0699 [1.000] +[kpt 0 10 1] -35.7748 [1.000] -35.7748 [1.000] -35.7748 [1.000] 9.6640 [1.000] 13.3269 [1.000] +[kpt 0 10 2] 13.3269 [1.000] 15.8064 [1.000] 15.8065 [1.000] 15.8065 [1.000] 17.1177 [1.000] +[kpt 0 10 3] 17.1177 [1.000] 18.2332 [0.001] 18.2332 [0.001] 18.2332 [0.001] 27.9597 [0.000] +[kpt 0 10 4] 27.9597 [0.000] 27.9597 [0.000] 33.7760 [0.000] 33.7760 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 30 0] -67.0890 [1.000] -66.9394 [1.000] -33.2676 [1.000] -33.2676 [1.000] -33.2676 [1.000] -[kpt 0 30 1] -32.9388 [1.000] -32.9388 [1.000] -32.9388 [1.000] 9.8133 [1.000] 15.1421 [1.000] -[kpt 0 30 2] 15.1421 [1.000] 17.9339 [1.000] 17.9339 [1.000] 17.9339 [1.000] 19.9148 [0.000] -[kpt 0 30 3] 19.9148 [0.000] 20.6923 [0.000] 20.6923 [0.000] 20.6923 [0.000] 28.2519 [0.000] -[kpt 0 30 4] 28.2519 [0.000] 28.2519 [0.000] 34.8683 [0.000] 34.8683 [0.000] +[kpt 0 10 0] -67.0869 [1.000] -66.9373 [1.000] -33.2656 [1.000] -33.2656 [1.000] -33.2656 [1.000] +[kpt 0 10 1] -32.9367 [1.000] -32.9367 [1.000] -32.9367 [1.000] 9.8163 [1.000] 15.1441 [1.000] +[kpt 0 10 2] 15.1441 [1.000] 17.9362 [1.000] 17.9362 [1.000] 17.9362 [1.000] 19.9164 [0.000] +[kpt 0 10 3] 19.9164 [0.000] 20.6946 [0.000] 20.6946 [0.000] 20.6946 [0.000] 28.2548 [0.000] +[kpt 0 10 4] 28.2548 [0.000] 28.2548 [0.000] 34.8712 [0.000] 34.8712 [0.000] @@ -6937,19 +3005,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 30 0] -69.9780 [1.000] -69.8524 [1.000] -36.0695 [1.000] -36.0595 [1.000] -36.0595 [1.000] -[kpt 1 30 1] -35.7970 [1.000] -35.7868 [1.000] -35.7868 [1.000] 9.9896 [1.000] 13.4648 [1.000] -[kpt 1 30 2] 13.4654 [1.000] 15.8048 [1.000] 15.8048 [1.000] 15.8938 [1.000] 16.9702 [1.000] -[kpt 1 30 3] 17.1733 [1.000] 17.9697 [1.000] 17.9697 [1.000] 18.1354 [1.037] 26.0679 [0.000] -[kpt 1 30 4] 28.5664 [0.000] 28.5664 [0.000] 33.8650 [0.000] 34.9952 [0.000] +[kpt 1 10 0] -69.9764 [1.000] -69.8508 [1.000] -36.0681 [1.000] -36.0581 [1.000] -36.0581 [1.000] +[kpt 1 10 1] -35.7956 [1.000] -35.7854 [1.000] -35.7854 [1.000] 9.9865 [1.000] 13.4646 [1.000] +[kpt 1 10 2] 13.4652 [1.000] 15.8053 [1.000] 15.8053 [1.000] 15.8943 [1.000] 16.9714 [1.000] +[kpt 1 10 3] 17.1747 [1.000] 17.9706 [1.000] 17.9706 [1.000] 18.1364 [1.037] 26.0656 [0.000] +[kpt 1 10 4] 28.5639 [0.000] 28.5639 [0.000] 33.8629 [0.000] 34.9929 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 30 0] -67.0825 [1.000] -66.9443 [1.000] -33.2661 [1.000] -33.2544 [1.000] -33.2544 [1.000] -[kpt 1 30 1] -32.9625 [1.000] -32.9505 [1.000] -32.9505 [1.000] 10.1386 [1.000] 15.2482 [1.000] -[kpt 1 30 2] 15.3067 [1.000] 17.9191 [1.000] 17.9191 [1.000] 18.0324 [1.000] 19.7214 [0.000] -[kpt 1 30 3] 19.9870 [0.000] 20.3344 [0.000] 20.3344 [0.000] 20.5808 [0.000] 26.6509 [0.000] -[kpt 1 30 4] 28.9548 [0.000] 28.9548 [0.000] 34.9255 [0.000] 35.8655 [0.000] +[kpt 1 10 0] -67.0804 [1.000] -66.9421 [1.000] -33.2640 [1.000] -33.2523 [1.000] -33.2523 [1.000] +[kpt 1 10 1] -32.9605 [1.000] -32.9485 [1.000] -32.9485 [1.000] 10.1416 [1.000] 15.2504 [1.000] +[kpt 1 10 2] 15.3088 [1.000] 17.9214 [1.000] 17.9214 [1.000] 18.0347 [1.000] 19.7229 [0.000] +[kpt 1 10 3] 19.9886 [0.000] 20.3367 [0.000] 20.3367 [0.000] 20.5830 [0.000] 26.6537 [0.000] +[kpt 1 10 4] 28.9577 [0.000] 28.9577 [0.000] 34.9284 [0.000] 35.8684 [0.000] @@ -6959,19 +3027,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 2 30 0] -69.9615 [1.000] -69.8653 [1.000] -36.0602 [1.000] -36.0260 [1.000] -36.0260 [1.000] -[kpt 2 30 1] -35.8520 [1.000] -35.8173 [1.000] -35.8173 [1.000] 10.9083 [1.000] 13.7829 [1.000] -[kpt 2 30 2] 13.8608 [1.000] 15.8313 [1.000] 15.8313 [1.000] 16.1459 [1.000] 16.5521 [1.000] -[kpt 2 30 3] 17.3351 [1.000] 17.3699 [1.000] 17.3699 [1.000] 17.8617 [1.000] 22.9543 [0.000] -[kpt 2 30 4] 30.1774 [0.000] 30.1774 [0.000] 34.1450 [0.000] 35.9944 [0.000] +[kpt 2 10 0] -69.9599 [1.000] -69.8638 [1.000] -36.0588 [1.000] -36.0246 [1.000] -36.0246 [1.000] +[kpt 2 10 1] -35.8506 [1.000] -35.8158 [1.000] -35.8158 [1.000] 10.9053 [1.000] 13.7825 [1.000] +[kpt 2 10 2] 13.8608 [1.000] 15.8318 [1.000] 15.8318 [1.000] 16.1464 [1.000] 16.5531 [1.000] +[kpt 2 10 3] 17.3365 [1.000] 17.3705 [1.000] 17.3705 [1.000] 17.8625 [1.000] 22.9525 [0.000] +[kpt 2 10 4] 30.1751 [0.000] 30.1751 [0.000] 34.1428 [0.000] 35.9921 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 30 0] -67.0643 [1.000] -66.9584 [1.000] -33.2570 [1.000] -33.2170 [1.000] -33.2170 [1.000] -[kpt 2 30 1] -33.0251 [1.000] -32.9844 [1.000] -32.9844 [1.000] 11.0741 [1.000] 15.4101 [1.000] -[kpt 2 30 2] 15.7836 [1.000] 17.9142 [1.000] 17.9142 [1.000] 18.3158 [0.000] 19.1716 [0.000] -[kpt 2 30 3] 19.5756 [0.000] 19.5756 [0.000] 20.1733 [0.000] 20.2660 [0.000] 23.9693 [0.000] -[kpt 2 30 4] 30.7344 [0.000] 30.7344 [0.000] 35.1165 [0.000] 36.6966 [0.000] +[kpt 2 10 0] -67.0622 [1.000] -66.9563 [1.000] -33.2549 [1.000] -33.2149 [1.000] -33.2149 [1.000] +[kpt 2 10 1] -33.0231 [1.000] -32.9823 [1.000] -32.9823 [1.000] 11.0771 [1.000] 15.4124 [1.000] +[kpt 2 10 2] 15.7856 [1.000] 17.9165 [1.000] 17.9165 [1.000] 18.3181 [0.000] 19.1732 [0.000] +[kpt 2 10 3] 19.5780 [0.000] 19.5780 [0.000] 20.1748 [0.000] 20.2682 [0.000] 23.9718 [0.000] +[kpt 2 10 4] 30.7373 [0.000] 30.7373 [0.000] 35.1195 [0.000] 36.6994 [0.000] @@ -6981,19 +3049,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 3 30 0] -69.9376 [1.000] -69.8856 [1.000] -36.0351 [1.000] -35.9766 [1.000] -35.9766 [1.000] -[kpt 3 30 1] -35.9227 [1.000] -35.8636 [1.000] -35.8636 [1.000] 12.2351 [1.000] 13.9625 [1.000] -[kpt 3 30 2] 14.4639 [1.000] 15.9248 [1.000] 15.9562 [1.000] 15.9562 [1.000] 16.5285 [1.000] -[kpt 3 30 3] 16.7373 [1.000] 16.7373 [1.000] 17.4572 [1.000] 17.6371 [1.000] 20.1942 [0.000] -[kpt 3 30 4] 32.4483 [0.000] 32.4483 [0.000] 34.6753 [0.000] 36.6960 [0.000] +[kpt 3 10 0] -69.9361 [1.000] -69.8840 [1.000] -36.0337 [1.000] -35.9752 [1.000] -35.9752 [1.000] +[kpt 3 10 1] -35.9212 [1.000] -35.8622 [1.000] -35.8622 [1.000] 12.2323 [1.000] 13.9616 [1.000] +[kpt 3 10 2] 14.4641 [1.000] 15.9256 [1.000] 15.9566 [1.000] 15.9566 [1.000] 16.5292 [1.000] +[kpt 3 10 3] 16.7378 [1.000] 16.7378 [1.000] 17.4580 [1.000] 17.6383 [1.000] 20.1932 [0.000] +[kpt 3 10 4] 32.4462 [0.000] 32.4462 [0.000] 34.6729 [0.000] 36.6934 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 30 0] -67.0380 [1.000] -66.9807 [1.000] -33.2303 [1.000] -33.1618 [1.000] -33.1618 [1.000] -[kpt 3 30 1] -33.1051 [1.000] -33.0359 [1.000] -33.0359 [1.000] 12.4814 [1.000] 15.1479 [1.000] -[kpt 3 30 2] 16.5198 [1.000] 18.0112 [1.000] 18.0112 [1.000] 18.3579 [0.000] 18.7474 [0.000] -[kpt 3 30 3] 18.8359 [0.000] 18.8359 [0.000] 19.8027 [0.000] 20.4210 [0.000] 21.8621 [0.000] -[kpt 3 30 4] 33.1232 [0.000] 33.1232 [0.000] 35.4999 [0.000] 37.2383 [0.000] +[kpt 3 10 0] -67.0359 [1.000] -66.9786 [1.000] -33.2282 [1.000] -33.1598 [1.000] -33.1598 [1.000] +[kpt 3 10 1] -33.1030 [1.000] -33.0339 [1.000] -33.0339 [1.000] 12.4844 [1.000] 15.1505 [1.000] +[kpt 3 10 2] 16.5218 [1.000] 18.0136 [1.000] 18.0136 [1.000] 18.3596 [0.000] 18.7497 [0.000] +[kpt 3 10 3] 18.8382 [0.000] 18.8382 [0.000] 19.8050 [0.000] 20.4225 [0.000] 21.8642 [0.000] +[kpt 3 10 4] 33.1261 [0.000] 33.1261 [0.000] 35.5029 [0.000] 37.2412 [0.000] @@ -7003,19 +3071,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 4 30 0] -69.9116 [1.000] -69.9101 [1.000] -35.9890 [1.000] -35.9875 [1.000] -35.9202 [1.000] -[kpt 4 30 1] -35.9202 [1.000] -35.9188 [1.000] -35.9188 [1.000] 13.4792 [1.000] 13.4796 [1.000] -[kpt 4 30 2] 15.1885 [1.000] 15.1896 [1.000] 16.2484 [1.000] 16.2484 [1.000] 16.2496 [1.000] -[kpt 4 30 3] 16.2496 [1.000] 16.9877 [1.000] 16.9890 [1.000] 18.3943 [0.000] 18.3953 [0.000] -[kpt 4 30 4] 35.1190 [0.000] 35.1190 [0.000] 35.1191 [0.000] 35.1191 [0.000] +[kpt 4 10 0] -69.9094 [1.000] -69.9093 [1.000] -35.9869 [1.000] -35.9868 [1.000] -35.9181 [1.000] +[kpt 4 10 1] -35.9181 [1.000] -35.9180 [1.000] -35.9180 [1.000] 13.4773 [1.000] 13.4774 [1.000] +[kpt 4 10 2] 15.1895 [1.000] 15.1896 [1.000] 16.2494 [1.000] 16.2494 [1.000] 16.2494 [1.000] +[kpt 4 10 3] 16.2494 [1.000] 16.9890 [1.000] 16.9891 [1.000] 18.3952 [0.000] 18.3953 [0.000] +[kpt 4 10 4] 35.1170 [0.000] 35.1170 [0.000] 35.1170 [0.000] 35.1170 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 30 0] -67.0086 [1.000] -67.0084 [1.000] -33.1788 [1.000] -33.1785 [1.000] -33.0982 [1.000] -[kpt 4 30 1] -33.0982 [1.000] -33.0980 [1.000] -33.0980 [1.000] 14.0419 [1.000] 14.0420 [1.000] -[kpt 4 30 2] 17.4220 [1.000] 17.4222 [1.000] 18.3025 [0.000] 18.3025 [0.000] 18.3027 [0.000] -[kpt 4 30 3] 18.3027 [0.000] 19.2684 [0.000] 19.2686 [0.000] 20.8211 [0.000] 20.8213 [0.000] -[kpt 4 30 4] 35.8363 [0.000] 35.8363 [0.000] 35.8364 [0.000] 35.8364 [0.000] +[kpt 4 10 0] -67.0064 [1.000] -67.0064 [1.000] -33.1766 [1.000] -33.1766 [1.000] -33.0961 [1.000] +[kpt 4 10 1] -33.0961 [1.000] -33.0960 [1.000] -33.0960 [1.000] 14.0448 [1.000] 14.0449 [1.000] +[kpt 4 10 2] 17.4240 [1.000] 17.4240 [1.000] 18.3049 [0.000] 18.3049 [0.000] 18.3050 [0.000] +[kpt 4 10 3] 18.3050 [0.000] 19.2708 [0.000] 19.2708 [0.000] 20.8229 [0.000] 20.8229 [0.000] +[kpt 4 10 4] 35.8392 [0.000] 35.8392 [0.000] 35.8392 [0.000] 35.8392 [0.000] @@ -7025,19 +3093,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 5 30 0] -69.9724 [1.000] -69.8564 [1.000] -36.0882 [1.000] -36.0485 [1.000] -36.0287 [1.000] -[kpt 5 30 1] -35.8372 [1.000] -35.7965 [1.000] -35.7762 [1.000] 10.3026 [1.000] 13.5810 [1.000] -[kpt 5 30 2] 13.6158 [1.000] 15.6367 [1.000] 15.7776 [1.000] 16.1454 [1.000] 16.9735 [1.000] -[kpt 5 30 3] 17.1313 [1.000] 17.5331 [1.000] 17.7135 [1.000] 18.2714 [0.000] 26.1738 [0.000] -[kpt 5 30 4] 27.0141 [0.000] 29.1129 [0.000] 34.4667 [0.000] 36.1213 [0.000] +[kpt 5 10 0] -69.9709 [1.000] -69.8548 [1.000] -36.0868 [1.000] -36.0470 [1.000] -36.0273 [1.000] +[kpt 5 10 1] -35.8358 [1.000] -35.7951 [1.000] -35.7747 [1.000] 10.2996 [1.000] 13.5809 [1.000] +[kpt 5 10 2] 13.6156 [1.000] 15.6372 [1.000] 15.7781 [1.000] 16.1460 [1.000] 16.9747 [1.000] +[kpt 5 10 3] 17.1326 [1.000] 17.5338 [1.000] 17.7142 [1.000] 18.2724 [0.000] 26.1716 [0.000] +[kpt 5 10 4] 27.0120 [0.000] 29.1105 [0.000] 34.4645 [0.000] 36.1188 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 30 0] -67.0764 [1.000] -66.9487 [1.000] -33.2871 [1.000] -33.2421 [1.000] -33.2203 [1.000] -[kpt 5 30 1] -33.0077 [1.000] -32.9613 [1.000] -32.9388 [1.000] 10.4560 [1.000] 15.4034 [1.000] -[kpt 5 30 2] 15.4126 [1.000] 17.7240 [1.000] 17.8717 [1.000] 18.3100 [0.000] 19.7166 [0.000] -[kpt 5 30 3] 19.8058 [0.000] 19.9321 [0.000] 19.9896 [0.000] 20.7371 [0.000] 26.8434 [0.000] -[kpt 5 30 4] 27.6899 [0.000] 29.5624 [0.000] 35.3997 [0.000] 36.8397 [0.000] +[kpt 5 10 0] -67.0743 [1.000] -66.9465 [1.000] -33.2850 [1.000] -33.2400 [1.000] -33.2182 [1.000] +[kpt 5 10 1] -33.0056 [1.000] -32.9592 [1.000] -32.9367 [1.000] 10.4591 [1.000] 15.4055 [1.000] +[kpt 5 10 2] 15.4147 [1.000] 17.7263 [1.000] 17.8740 [1.000] 18.3123 [0.000] 19.7182 [0.000] +[kpt 5 10 3] 19.8081 [0.000] 19.9336 [0.000] 19.9919 [0.000] 20.7393 [0.000] 26.8461 [0.000] +[kpt 5 10 4] 27.6927 [0.000] 29.5653 [0.000] 35.4026 [0.000] 36.8427 [0.000] @@ -7047,19 +3115,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 6 30 0] -69.9570 [1.000] -69.8682 [1.000] -36.0957 [1.000] -36.0174 [1.000] -35.9830 [1.000] -[kpt 6 30 1] -35.9043 [1.000] -35.8245 [1.000] -35.7893 [1.000] 11.1861 [1.000] 13.8687 [1.000] -[kpt 6 30 2] 14.0032 [1.000] 15.5339 [1.000] 15.7318 [1.000] 16.5152 [1.000] 16.7200 [1.000] -[kpt 6 30 3] 16.8780 [1.000] 17.1649 [1.000] 17.2734 [1.000] 18.1706 [0.048] 23.3052 [0.000] -[kpt 6 30 4] 28.0654 [0.000] 30.6099 [0.000] 34.8577 [0.000] 36.7897 [0.000] +[kpt 6 10 0] -69.9555 [1.000] -69.8667 [1.000] -36.0943 [1.000] -36.0159 [1.000] -35.9815 [1.000] +[kpt 6 10 1] -35.9029 [1.000] -35.8231 [1.000] -35.7878 [1.000] 11.1831 [1.000] 13.8684 [1.000] +[kpt 6 10 2] 14.0031 [1.000] 15.5343 [1.000] 15.7321 [1.000] 16.5158 [1.000] 16.7211 [1.000] +[kpt 6 10 3] 16.8785 [1.000] 17.1655 [1.000] 17.2747 [1.000] 18.1716 [0.050] 23.3035 [0.000] +[kpt 6 10 4] 28.0634 [0.000] 30.6077 [0.000] 34.8554 [0.000] 36.7870 [0.000] ------------ SPIN DOWN -------------- -[kpt 6 30 0] -67.0594 [1.000] -66.9616 [1.000] -33.2964 [1.000] -33.2073 [1.000] -33.1695 [1.000] -[kpt 6 30 1] -33.0834 [1.000] -32.9923 [1.000] -32.9535 [1.000] 11.3652 [1.000] 15.5581 [1.000] -[kpt 6 30 2] 15.8499 [1.000] 17.5839 [1.000] 17.7755 [1.000] 18.7212 [0.000] 19.0231 [0.000] -[kpt 6 30 3] 19.3281 [0.000] 19.3554 [0.000] 20.0987 [0.000] 20.6143 [0.000] 24.3560 [0.000] -[kpt 6 30 4] 28.8919 [0.000] 31.1788 [0.000] 35.6747 [0.000] 37.2554 [0.000] +[kpt 6 10 0] -67.0573 [1.000] -66.9595 [1.000] -33.2944 [1.000] -33.2052 [1.000] -33.1674 [1.000] +[kpt 6 10 1] -33.0814 [1.000] -32.9903 [1.000] -32.9515 [1.000] 11.3682 [1.000] 15.5603 [1.000] +[kpt 6 10 2] 15.8520 [1.000] 17.5862 [1.000] 17.7778 [1.000] 18.7234 [0.000] 19.0254 [0.000] +[kpt 6 10 3] 19.3304 [0.000] 19.3570 [0.000] 20.1003 [0.000] 20.6166 [0.000] 24.3585 [0.000] +[kpt 6 10 4] 28.8946 [0.000] 31.1817 [0.000] 35.6776 [0.000] 37.2585 [0.000] @@ -7069,19 +3137,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 7 30 0] -69.9349 [1.000] -69.8868 [1.000] -36.0818 [1.000] -35.9785 [1.000] -35.9716 [1.000] -[kpt 7 30 1] -35.9294 [1.000] -35.8672 [1.000] -35.8245 [1.000] 12.4299 [1.000] 14.0208 [1.000] -[kpt 7 30 2] 14.5383 [1.000] 15.5776 [1.000] 15.6021 [1.000] 16.2629 [1.000] 16.4562 [1.000] -[kpt 7 30 3] 16.7011 [1.000] 16.9531 [1.000] 17.5914 [1.000] 17.8548 [1.000] 20.4688 [0.000] -[kpt 7 30 4] 29.8804 [0.000] 32.7815 [0.000] 34.2774 [0.000] 35.4472 [0.000] +[kpt 7 10 0] -69.9333 [1.000] -69.8852 [1.000] -36.0804 [1.000] -35.9771 [1.000] -35.9701 [1.000] +[kpt 7 10 1] -35.9280 [1.000] -35.8657 [1.000] -35.8230 [1.000] 12.4272 [1.000] 14.0200 [1.000] +[kpt 7 10 2] 14.5384 [1.000] 15.5779 [1.000] 15.6024 [1.000] 16.2634 [1.000] 16.4570 [1.000] +[kpt 7 10 3] 16.7016 [1.000] 16.9538 [1.000] 17.5926 [1.000] 17.8557 [1.000] 20.4678 [0.000] +[kpt 7 10 4] 29.8784 [0.000] 32.7794 [0.000] 34.2751 [0.000] 35.4446 [0.000] ------------ SPIN DOWN -------------- -[kpt 7 30 0] -67.0350 [1.000] -66.9820 [1.000] -33.2819 [1.000] -33.1670 [1.000] -33.1561 [1.000] -[kpt 7 30 1] -33.1099 [1.000] -33.0398 [1.000] -32.9929 [1.000] 12.7192 [1.000] 15.2685 [1.000] -[kpt 7 30 2] 16.4978 [1.000] 17.6001 [1.000] 17.6343 [1.000] 18.3213 [0.000] 18.8660 [0.000] -[kpt 7 30 3] 18.8670 [0.000] 19.2120 [0.000] 20.2428 [0.000] 20.3676 [0.000] 22.0896 [0.000] -[kpt 7 30 4] 30.7636 [0.000] 33.4473 [0.000] 34.9637 [0.000] 36.0991 [0.000] +[kpt 7 10 0] -67.0328 [1.000] -66.9799 [1.000] -33.2798 [1.000] -33.1649 [1.000] -33.1541 [1.000] +[kpt 7 10 1] -33.1079 [1.000] -33.0377 [1.000] -32.9908 [1.000] 12.7222 [1.000] 15.2710 [1.000] +[kpt 7 10 2] 16.4998 [1.000] 17.6024 [1.000] 17.6365 [1.000] 18.3237 [0.000] 18.8679 [0.000] +[kpt 7 10 3] 18.8692 [0.000] 19.2143 [0.000] 20.2451 [0.000] 20.3691 [0.000] 22.0918 [0.000] +[kpt 7 10 4] 30.7663 [0.000] 33.4501 [0.000] 34.9667 [0.000] 36.1021 [0.000] @@ -7091,19 +3159,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 8 30 0] -69.9108 [1.000] -69.9094 [1.000] -36.0420 [1.000] -36.0415 [1.000] -35.9194 [1.000] -[kpt 8 30 1] -35.9180 [1.000] -35.8742 [1.000] -35.8737 [1.000] 13.5542 [1.000] 13.5545 [1.000] -[kpt 8 30 2] 15.1404 [1.000] 15.1412 [1.000] 15.8149 [1.000] 15.8153 [1.000] 16.4934 [1.000] -[kpt 8 30 3] 16.4940 [1.000] 17.4206 [1.000] 17.4212 [1.000] 18.4797 [0.000] 18.4806 [0.000] -[kpt 8 30 4] 31.9737 [0.000] 31.9739 [0.000] 35.3928 [0.000] 35.3929 [0.000] +[kpt 8 10 0] -69.9086 [1.000] -69.9085 [1.000] -36.0403 [1.000] -36.0403 [1.000] -35.9173 [1.000] +[kpt 8 10 1] -35.9172 [1.000] -35.8725 [1.000] -35.8725 [1.000] 13.5524 [1.000] 13.5525 [1.000] +[kpt 8 10 2] 15.1410 [1.000] 15.1411 [1.000] 15.8154 [1.000] 15.8155 [1.000] 16.4942 [1.000] +[kpt 8 10 3] 16.4943 [1.000] 17.4217 [1.000] 17.4217 [1.000] 18.4803 [0.000] 18.4804 [0.000] +[kpt 8 10 4] 31.9717 [0.000] 31.9718 [0.000] 35.3908 [0.000] 35.3908 [0.000] ------------ SPIN DOWN -------------- -[kpt 8 30 0] -67.0077 [1.000] -67.0075 [1.000] -33.2378 [1.000] -33.2377 [1.000] -33.0973 [1.000] -[kpt 8 30 1] -33.0970 [1.000] -33.0482 [1.000] -33.0481 [1.000] 14.2001 [1.000] 14.2001 [1.000] -[kpt 8 30 2] 17.1948 [1.000] 17.1949 [1.000] 17.8357 [1.000] 17.8357 [1.000] 18.6987 [0.000] -[kpt 8 30 3] 18.6988 [0.000] 19.7428 [0.000] 19.7429 [0.000] 20.8425 [0.000] 20.8427 [0.000] -[kpt 8 30 4] 32.8062 [0.000] 32.8063 [0.000] 36.1005 [0.000] 36.1005 [0.000] +[kpt 8 10 0] -67.0055 [1.000] -67.0055 [1.000] -33.2357 [1.000] -33.2357 [1.000] -33.0951 [1.000] +[kpt 8 10 1] -33.0951 [1.000] -33.0461 [1.000] -33.0461 [1.000] 14.2029 [1.000] 14.2030 [1.000] +[kpt 8 10 2] 17.1969 [1.000] 17.1970 [1.000] 17.8380 [1.000] 17.8380 [1.000] 18.7008 [0.000] +[kpt 8 10 3] 18.7009 [0.000] 19.7451 [0.000] 19.7451 [0.000] 20.8443 [0.000] 20.8444 [0.000] +[kpt 8 10 4] 32.8091 [0.000] 32.8091 [0.000] 36.1034 [0.000] 36.1034 [0.000] @@ -7113,19 +3181,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 9 30 0] -69.9448 [1.000] -69.8768 [1.000] -36.1287 [1.000] -35.9930 [1.000] -35.9831 [1.000] -[kpt 9 30 1] -35.9249 [1.000] -35.8454 [1.000] -35.7760 [1.000] 11.9297 [1.000] 13.9392 [1.000] -[kpt 9 30 2] 14.4782 [1.000] 15.2441 [1.000] 15.6844 [1.000] 16.1905 [1.000] 16.8177 [1.000] -[kpt 9 30 3] 16.9301 [1.000] 17.0309 [1.000] 17.1852 [1.000] 18.3668 [0.000] 23.2738 [0.000] -[kpt 9 30 4] 25.9707 [0.000] 31.8513 [0.000] 33.8381 [0.000] 35.1839 [0.000] +[kpt 9 10 0] -69.9433 [1.000] -69.8752 [1.000] -36.1273 [1.000] -35.9916 [1.000] -35.9816 [1.000] +[kpt 9 10 1] -35.9234 [1.000] -35.8439 [1.000] -35.7746 [1.000] 11.9269 [1.000] 13.9390 [1.000] +[kpt 9 10 2] 14.4780 [1.000] 15.2444 [1.000] 15.6844 [1.000] 16.1909 [1.000] 16.8182 [1.000] +[kpt 9 10 3] 16.9312 [1.000] 17.0316 [1.000] 17.1865 [1.000] 18.3678 [0.000] 23.2719 [0.000] +[kpt 9 10 4] 25.9693 [0.000] 31.8491 [0.000] 33.8358 [0.000] 35.1813 [0.000] ------------ SPIN DOWN -------------- -[kpt 9 30 0] -67.0459 [1.000] -66.9710 [1.000] -33.3340 [1.000] -33.1800 [1.000] -33.1720 [1.000] -[kpt 9 30 1] -33.1050 [1.000] -33.0155 [1.000] -32.9389 [1.000] 12.1808 [1.000] 15.6597 [1.000] -[kpt 9 30 2] 16.1888 [1.000] 17.2430 [1.000] 17.5710 [1.000] 18.2387 [0.000] 18.9969 [0.000] -[kpt 9 30 3] 19.3020 [0.000] 19.5828 [0.000] 20.0026 [0.000] 20.8461 [0.000] 24.3292 [0.000] -[kpt 9 30 4] 27.1488 [0.000] 32.4548 [0.000] 34.5335 [0.000] 35.8544 [0.000] +[kpt 9 10 0] -67.0438 [1.000] -66.9689 [1.000] -33.3319 [1.000] -33.1779 [1.000] -33.1700 [1.000] +[kpt 9 10 1] -33.1029 [1.000] -33.0134 [1.000] -32.9368 [1.000] 12.1838 [1.000] 15.6620 [1.000] +[kpt 9 10 2] 16.1910 [1.000] 17.2453 [1.000] 17.5733 [1.000] 18.2411 [0.000] 18.9991 [0.000] +[kpt 9 10 3] 19.3043 [0.000] 19.5845 [0.000] 20.0042 [0.000] 20.8484 [0.000] 24.3317 [0.000] +[kpt 9 10 4] 27.1514 [0.000] 32.4577 [0.000] 34.5364 [0.000] 35.8573 [0.000] @@ -7135,19 +3203,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 10 30 0] -69.9274 [1.000] -69.8905 [1.000] -36.1372 [1.000] -36.0586 [1.000] -35.9574 [1.000] -[kpt 10 30 1] -35.8775 [1.000] -35.8690 [1.000] -35.7882 [1.000] 12.8316 [1.000] 13.8535 [1.000] -[kpt 10 30 2] 15.0707 [1.000] 15.1324 [1.000] 15.6147 [1.000] 15.7928 [1.000] 16.7179 [1.000] -[kpt 10 30 3] 16.9148 [1.000] 17.4529 [1.000] 17.5394 [1.000] 18.2848 [0.000] 20.9439 [0.000] -[kpt 10 30 4] 26.9096 [0.000] 31.1236 [0.000] 33.7614 [0.000] 35.6157 [0.000] +[kpt 10 10 0] -69.9258 [1.000] -69.8890 [1.000] -36.1358 [1.000] -36.0572 [1.000] -35.9560 [1.000] +[kpt 10 10 1] -35.8761 [1.000] -35.8675 [1.000] -35.7868 [1.000] 12.8294 [1.000] 13.8529 [1.000] +[kpt 10 10 2] 15.0705 [1.000] 15.1326 [1.000] 15.6150 [1.000] 15.7924 [1.000] 16.7186 [1.000] +[kpt 10 10 3] 16.9157 [1.000] 17.4540 [1.000] 17.5402 [1.000] 18.2858 [0.000] 20.9426 [0.000] +[kpt 10 10 4] 26.9081 [0.000] 31.1216 [0.000] 33.7593 [0.000] 35.6129 [0.000] ------------ SPIN DOWN -------------- -[kpt 10 30 0] -67.0266 [1.000] -66.9861 [1.000] -33.3442 [1.000] -33.2570 [1.000] -33.1402 [1.000] -[kpt 10 30 1] -33.0511 [1.000] -33.0428 [1.000] -32.9526 [1.000] 13.3296 [1.000] 15.2957 [1.000] -[kpt 10 30 2] 16.7619 [1.000] 17.0958 [1.000] 17.4551 [1.000] 17.5971 [1.000] 19.0396 [0.000] -[kpt 10 30 3] 19.4440 [0.000] 19.8800 [0.000] 20.2215 [0.000] 20.7461 [0.000] 22.4001 [0.000] -[kpt 10 30 4] 28.0828 [0.000] 32.0059 [0.000] 34.4096 [0.000] 36.0961 [0.000] +[kpt 10 10 0] -67.0245 [1.000] -66.9840 [1.000] -33.3422 [1.000] -33.2549 [1.000] -33.1381 [1.000] +[kpt 10 10 1] -33.0491 [1.000] -33.0407 [1.000] -32.9505 [1.000] 13.3325 [1.000] 15.2982 [1.000] +[kpt 10 10 2] 16.7642 [1.000] 17.0981 [1.000] 17.4574 [1.000] 17.5995 [1.000] 19.0416 [0.000] +[kpt 10 10 3] 19.4458 [0.000] 19.8823 [0.000] 20.2230 [0.000] 20.7484 [0.000] 22.4023 [0.000] +[kpt 10 10 4] 28.0855 [0.000] 32.0087 [0.000] 34.4124 [0.000] 36.0991 [0.000] @@ -7157,19 +3225,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 11 30 0] -69.9089 [1.000] -69.9075 [1.000] -36.1136 [1.000] -36.1134 [1.000] -35.9174 [1.000] -[kpt 11 30 1] -35.9160 [1.000] -35.8214 [1.000] -35.8212 [1.000] 13.5002 [1.000] 13.5003 [1.000] -[kpt 11 30 2] 15.2507 [1.000] 15.2509 [1.000] 15.5818 [1.000] 15.5827 [1.000] 16.8590 [1.000] -[kpt 11 30 3] 16.8590 [1.000] 17.9815 [1.000] 17.9817 [1.000] 18.6755 [0.000] 18.6761 [0.000] -[kpt 11 30 4] 28.7942 [0.000] 28.7943 [0.000] 36.1803 [0.000] 36.4098 [0.000] +[kpt 11 10 0] -69.9067 [1.000] -69.9066 [1.000] -36.1121 [1.000] -36.1121 [1.000] -35.9153 [1.000] +[kpt 11 10 1] -35.9153 [1.000] -35.8198 [1.000] -35.8198 [1.000] 13.4990 [1.000] 13.4990 [1.000] +[kpt 11 10 2] 15.2510 [1.000] 15.2510 [1.000] 15.5820 [1.000] 15.5821 [1.000] 16.8599 [1.000] +[kpt 11 10 3] 16.8599 [1.000] 17.9825 [1.000] 17.9825 [1.000] 18.6754 [0.000] 18.6756 [0.000] +[kpt 11 10 4] 28.7925 [0.000] 28.7925 [0.000] 36.1783 [0.000] 36.4068 [0.000] ------------ SPIN DOWN -------------- -[kpt 11 30 0] -67.0056 [1.000] -67.0054 [1.000] -33.3184 [1.000] -33.3183 [1.000] -33.0949 [1.000] -[kpt 11 30 1] -33.0947 [1.000] -32.9896 [1.000] -32.9895 [1.000] 14.4745 [1.000] 14.4745 [1.000] -[kpt 11 30 2] 17.2061 [1.000] 17.2061 [1.000] 17.2447 [1.000] 17.2448 [1.000] 19.2747 [0.000] -[kpt 11 30 3] 19.2747 [0.000] 20.3896 [0.000] 20.3896 [0.000] 20.8398 [0.000] 20.8400 [0.000] -[kpt 11 30 4] 29.8417 [0.000] 29.8417 [0.000] 36.6886 [0.000] 36.8613 [0.000] +[kpt 11 10 0] -67.0034 [1.000] -67.0034 [1.000] -33.3163 [1.000] -33.3163 [1.000] -33.0928 [1.000] +[kpt 11 10 1] -33.0927 [1.000] -32.9875 [1.000] -32.9875 [1.000] 14.4772 [1.000] 14.4773 [1.000] +[kpt 11 10 2] 17.2085 [1.000] 17.2085 [1.000] 17.2471 [1.000] 17.2471 [1.000] 19.2767 [0.000] +[kpt 11 10 3] 19.2767 [0.000] 20.3918 [0.000] 20.3919 [0.000] 20.8416 [0.000] 20.8417 [0.000] +[kpt 11 10 4] 29.8444 [0.000] 29.8444 [0.000] 36.6917 [0.000] 36.6917 [0.000] @@ -7179,19 +3247,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 12 30 0] -69.9171 [1.000] -69.8971 [1.000] -36.1691 [1.000] -36.1268 [1.000] -35.9372 [1.000] -[kpt 12 30 1] -35.8939 [1.000] -35.8198 [1.000] -35.7759 [1.000] 13.1082 [1.000] 13.5493 [1.000] -[kpt 12 30 2] 14.8717 [1.000] 15.1177 [1.000] 15.8823 [1.000] 16.7319 [1.000] 16.8754 [1.000] -[kpt 12 30 3] 17.1973 [1.000] 17.2658 [1.000] 18.0381 [1.000] 18.4632 [0.000] 20.5157 [0.000] -[kpt 12 30 4] 25.5486 [0.000] 28.4226 [0.000] 35.3227 [0.000] 35.8221 [0.000] +[kpt 12 10 0] -69.9155 [1.000] -69.8956 [1.000] -36.1677 [1.000] -36.1254 [1.000] -35.9358 [1.000] +[kpt 12 10 1] -35.8925 [1.000] -35.8183 [1.000] -35.7745 [1.000] 13.1069 [1.000] 13.5487 [1.000] +[kpt 12 10 2] 14.8719 [1.000] 15.1179 [1.000] 15.8823 [1.000] 16.7308 [1.000] 16.8763 [1.000] +[kpt 12 10 3] 17.1976 [1.000] 17.2671 [1.000] 18.0390 [1.000] 18.4642 [0.000] 20.5138 [0.000] +[kpt 12 10 4] 25.5476 [0.000] 28.4210 [0.000] 35.3206 [0.000] 35.8190 [0.000] ------------ SPIN DOWN -------------- -[kpt 12 30 0] -67.0152 [1.000] -66.9933 [1.000] -33.3806 [1.000] -33.3337 [1.000] -33.1175 [1.000] -[kpt 12 30 1] -33.0693 [1.000] -32.9880 [1.000] -32.9390 [1.000] 14.0200 [1.000] 14.9796 [1.000] -[kpt 12 30 2] 16.7936 [1.000] 17.0468 [1.000] 17.4709 [1.000] 17.7544 [1.000] 19.3633 [0.000] -[kpt 12 30 3] 19.7342 [0.000] 20.1175 [0.000] 20.4564 [0.000] 20.9565 [0.000] 21.8428 [0.000] -[kpt 12 30 4] 26.9927 [0.000] 29.5230 [0.000] 35.9605 [0.000] 36.0901 [0.000] +[kpt 12 10 0] -67.0131 [1.000] -66.9912 [1.000] -33.3786 [1.000] -33.3316 [1.000] -33.1154 [1.000] +[kpt 12 10 1] -33.0672 [1.000] -32.9859 [1.000] -32.9369 [1.000] 14.0228 [1.000] 14.9821 [1.000] +[kpt 12 10 2] 16.7959 [1.000] 17.0491 [1.000] 17.4734 [1.000] 17.7571 [1.000] 19.3652 [0.000] +[kpt 12 10 3] 19.7360 [0.000] 20.1190 [0.000] 20.4587 [0.000] 20.9588 [0.000] 21.8450 [0.000] +[kpt 12 10 4] 26.9952 [0.000] 29.5257 [0.000] 35.9633 [0.000] 36.0932 [0.000] @@ -7201,19 +3269,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 13 30 0] -69.9071 [1.000] -69.9056 [1.000] -36.1664 [1.000] -36.1663 [1.000] -35.9155 [1.000] -[kpt 13 30 1] -35.9141 [1.000] -35.7874 [1.000] -35.7874 [1.000] 13.2968 [1.000] 13.2969 [1.000] -[kpt 13 30 2] 14.8606 [1.000] 14.8607 [1.000] 16.5962 [1.000] 16.5972 [1.000] 17.0903 [1.000] -[kpt 13 30 3] 17.0907 [1.000] 18.3675 [0.000] 18.3676 [0.000] 18.7583 [0.000] 18.7586 [0.000] -[kpt 13 30 4] 26.4042 [0.000] 26.4043 [0.000] 36.2693 [0.000] 36.2693 [0.000] +[kpt 13 10 0] -69.9048 [1.000] -69.9048 [1.000] -36.1650 [1.000] -36.1650 [1.000] -35.9134 [1.000] +[kpt 13 10 1] -35.9133 [1.000] -35.7860 [1.000] -35.7859 [1.000] 13.2960 [1.000] 13.2960 [1.000] +[kpt 13 10 2] 14.8608 [1.000] 14.8608 [1.000] 16.5968 [1.000] 16.5969 [1.000] 17.0915 [1.000] +[kpt 13 10 3] 17.0915 [1.000] 18.3685 [0.000] 18.3685 [0.000] 18.7569 [0.000] 18.7570 [0.000] +[kpt 13 10 4] 26.4030 [0.000] 26.4030 [0.000] 36.2659 [0.000] 37.3303 [0.000] ------------ SPIN DOWN -------------- -[kpt 13 30 0] -67.0035 [1.000] -67.0033 [1.000] -33.3780 [1.000] -33.3779 [1.000] -33.0926 [1.000] -[kpt 13 30 1] -33.0923 [1.000] -32.9518 [1.000] -32.9518 [1.000] 14.5542 [1.000] 14.5542 [1.000] -[kpt 13 30 2] 16.7696 [1.000] 16.7696 [1.000] 17.9984 [1.000] 17.9985 [1.000] 19.6687 [0.000] -[kpt 13 30 3] 19.6688 [0.000] 20.5903 [0.000] 20.5905 [0.000] 20.8423 [0.000] 20.8423 [0.000] -[kpt 13 30 4] 27.7404 [0.000] 27.7405 [0.000] 36.3533 [0.000] 36.3534 [0.000] +[kpt 13 10 0] -67.0013 [1.000] -67.0012 [1.000] -33.3759 [1.000] -33.3759 [1.000] -33.0904 [1.000] +[kpt 13 10 1] -33.0904 [1.000] -32.9498 [1.000] -32.9498 [1.000] 14.5568 [1.000] 14.5568 [1.000] +[kpt 13 10 2] 16.7719 [1.000] 16.7719 [1.000] 18.0012 [1.000] 18.0012 [1.000] 19.6706 [0.000] +[kpt 13 10 3] 19.6706 [0.000] 20.5921 [0.000] 20.5922 [0.000] 20.8445 [0.000] 20.8445 [0.000] +[kpt 13 10 4] 27.7430 [0.000] 27.7430 [0.000] 36.3565 [0.000] 37.9774 [0.000] @@ -7223,19 +3291,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 14 30 0] -69.9063 [1.000] -69.9048 [1.000] -36.1858 [1.000] -36.1857 [1.000] -35.9147 [1.000] -[kpt 14 30 1] -35.9133 [1.000] -35.7758 [1.000] -35.7758 [1.000] 13.2035 [1.000] 13.2037 [1.000] -[kpt 14 30 2] 14.7229 [1.000] 14.7229 [1.000] 17.1517 [1.000] 17.1521 [1.000] 17.3071 [1.000] -[kpt 14 30 3] 17.3083 [1.000] 18.5034 [0.000] 18.5035 [0.000] 18.6240 [0.000] 18.6241 [0.000] -[kpt 14 30 4] 25.4580 [0.000] 25.4580 [0.000] 36.1975 [0.000] 36.1975 [0.000] +[kpt 14 10 0] -69.9041 [1.000] -69.9040 [1.000] -36.1844 [1.000] -36.1844 [1.000] -35.9126 [1.000] +[kpt 14 10 1] -35.9125 [1.000] -35.7744 [1.000] -35.7744 [1.000] 13.2028 [1.000] 13.2028 [1.000] +[kpt 14 10 2] 14.7230 [1.000] 14.7231 [1.000] 17.1530 [1.000] 17.1530 [1.000] 17.3091 [1.000] +[kpt 14 10 3] 17.3091 [1.000] 18.5045 [0.000] 18.5045 [0.000] 18.6208 [0.000] 18.6208 [0.000] +[kpt 14 10 4] 25.4571 [0.000] 25.4571 [0.000] 36.1940 [0.000] 38.1295 [0.000] ------------ SPIN DOWN -------------- -[kpt 14 30 0] -67.0026 [1.000] -67.0024 [1.000] -33.3998 [1.000] -33.3998 [1.000] -33.0916 [1.000] -[kpt 14 30 1] -33.0914 [1.000] -32.9390 [1.000] -32.9389 [1.000] 14.5395 [1.000] 14.5396 [1.000] -[kpt 14 30 2] 16.6156 [1.000] 16.6156 [1.000] 18.7118 [0.000] 18.7118 [0.000] 19.8011 [0.000] -[kpt 14 30 3] 19.8012 [0.000] 20.1796 [0.000] 20.1798 [0.000] 21.0026 [0.000] 21.0027 [0.000] -[kpt 14 30 4] 26.9764 [0.000] 26.9764 [0.000] 36.1936 [0.000] 36.1936 [0.000] +[kpt 14 10 0] -67.0004 [1.000] -67.0003 [1.000] -33.3978 [1.000] -33.3978 [1.000] -33.0894 [1.000] +[kpt 14 10 1] -33.0894 [1.000] -32.9369 [1.000] -32.9369 [1.000] 14.5420 [1.000] 14.5420 [1.000] +[kpt 14 10 2] 16.6179 [1.000] 16.6180 [1.000] 18.7150 [0.000] 18.7150 [0.000] 19.8029 [0.000] +[kpt 14 10 3] 19.8029 [0.000] 20.1811 [0.000] 20.1812 [0.000] 21.0049 [0.000] 21.0049 [0.000] +[kpt 14 10 4] 26.9789 [0.000] 26.9789 [0.000] 36.1968 [0.000] 38.7437 [0.000] @@ -7245,19 +3313,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 15 30 0] -69.9673 [1.000] -69.8600 [1.000] -36.0757 [1.000] -36.0757 [1.000] -35.9931 [1.000] -[kpt 15 30 1] -35.8719 [1.000] -35.7874 [1.000] -35.7874 [1.000] 10.6085 [1.000] 13.7291 [1.000] -[kpt 15 30 2] 13.7291 [1.000] 15.5991 [1.000] 15.5991 [1.000] 16.4088 [1.000] 16.9851 [1.000] -[kpt 15 30 3] 17.0460 [1.000] 17.0460 [1.000] 18.0117 [1.000] 18.0117 [1.000] 26.6998 [0.000] -[kpt 15 30 4] 26.6998 [0.000] 27.8043 [0.000] 36.3005 [0.000] 36.3005 [0.000] +[kpt 15 10 0] -69.9657 [1.000] -69.8585 [1.000] -36.0743 [1.000] -36.0743 [1.000] -35.9917 [1.000] +[kpt 15 10 1] -35.8705 [1.000] -35.7859 [1.000] -35.7859 [1.000] 10.6055 [1.000] 13.7290 [1.000] +[kpt 15 10 2] 13.7290 [1.000] 15.5996 [1.000] 15.5996 [1.000] 16.4093 [1.000] 16.9856 [1.000] +[kpt 15 10 3] 17.0473 [1.000] 17.0473 [1.000] 18.0126 [1.000] 18.0126 [1.000] 26.6977 [0.000] +[kpt 15 10 4] 26.6977 [0.000] 27.8022 [0.000] 36.2979 [0.000] 36.2979 [0.000] ------------ SPIN DOWN -------------- -[kpt 15 30 0] -67.0707 [1.000] -66.9527 [1.000] -33.2731 [1.000] -33.2731 [1.000] -33.1804 [1.000] -[kpt 15 30 1] -33.0466 [1.000] -32.9513 [1.000] -32.9513 [1.000] 10.7671 [1.000] 15.5372 [1.000] -[kpt 15 30 2] 15.5372 [1.000] 17.6685 [1.000] 17.6685 [1.000] 18.5910 [0.000] 19.1047 [0.000] -[kpt 15 30 3] 19.8122 [0.000] 19.8123 [0.000] 20.3931 [0.000] 20.3931 [0.000] 27.4597 [0.000] -[kpt 15 30 4] 27.4597 [0.000] 28.4649 [0.000] 36.9915 [0.000] 36.9915 [0.000] +[kpt 15 10 0] -67.0686 [1.000] -66.9505 [1.000] -33.2711 [1.000] -33.2711 [1.000] -33.1783 [1.000] +[kpt 15 10 1] -33.0445 [1.000] -32.9492 [1.000] -32.9492 [1.000] 10.7702 [1.000] 15.5393 [1.000] +[kpt 15 10 2] 15.5393 [1.000] 17.6708 [1.000] 17.6708 [1.000] 18.5933 [0.000] 19.1070 [0.000] +[kpt 15 10 3] 19.8138 [0.000] 19.8138 [0.000] 20.3954 [0.000] 20.3954 [0.000] 27.4624 [0.000] +[kpt 15 10 4] 27.4624 [0.000] 28.4677 [0.000] 36.9945 [0.000] 36.9945 [0.000] @@ -7267,19 +3335,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 16 30 0] -69.9529 [1.000] -69.8708 [1.000] -36.0962 [1.000] -36.0404 [1.000] -35.9452 [1.000] -[kpt 16 30 1] -35.9374 [1.000] -35.8197 [1.000] -35.7907 [1.000] 11.4648 [1.000] 14.0482 [1.000] -[kpt 16 30 2] 14.0573 [1.000] 15.4528 [1.000] 15.4993 [1.000] 16.3214 [1.000] 16.8207 [1.000] -[kpt 16 30 3] 16.8549 [1.000] 17.2296 [1.000] 17.4417 [1.000] 18.0626 [1.000] 23.6953 [0.000] -[kpt 16 30 4] 28.0489 [0.000] 28.7527 [0.000] 36.5028 [0.000] 36.8677 [0.000] +[kpt 16 10 0] -69.9514 [1.000] -69.8693 [1.000] -36.0948 [1.000] -36.0389 [1.000] -35.9437 [1.000] +[kpt 16 10 1] -35.9360 [1.000] -35.8182 [1.000] -35.7893 [1.000] 11.4618 [1.000] 14.0482 [1.000] +[kpt 16 10 2] 14.0571 [1.000] 15.4532 [1.000] 15.4997 [1.000] 16.3217 [1.000] 16.8219 [1.000] +[kpt 16 10 3] 16.8555 [1.000] 17.2309 [1.000] 17.4423 [1.000] 18.0635 [1.000] 23.6937 [0.000] +[kpt 16 10 4] 28.0469 [0.000] 28.7506 [0.000] 36.5001 [0.000] 36.8651 [0.000] ------------ SPIN DOWN -------------- -[kpt 16 30 0] -67.0548 [1.000] -66.9645 [1.000] -33.2970 [1.000] -33.2336 [1.000] -33.1269 [1.000] -[kpt 16 30 1] -33.1204 [1.000] -32.9872 [1.000] -32.9551 [1.000] 11.6545 [1.000] 15.7243 [1.000] -[kpt 16 30 2] 15.9134 [1.000] 17.4675 [1.000] 17.5280 [1.000] 18.3317 [0.000] 19.0696 [0.000] -[kpt 16 30 3] 19.4846 [0.000] 19.7043 [0.000] 20.0417 [0.000] 20.4700 [0.000] 24.7950 [0.000] -[kpt 16 30 4] 28.9408 [0.000] 29.4931 [0.000] 36.9584 [0.000] 37.4842 [0.000] +[kpt 16 10 0] -67.0527 [1.000] -66.9623 [1.000] -33.2949 [1.000] -33.2315 [1.000] -33.1249 [1.000] +[kpt 16 10 1] -33.1184 [1.000] -32.9851 [1.000] -32.9530 [1.000] 11.6576 [1.000] 15.7265 [1.000] +[kpt 16 10 2] 15.9155 [1.000] 17.4698 [1.000] 17.5303 [1.000] 18.3340 [0.000] 19.0719 [0.000] +[kpt 16 10 3] 19.4862 [0.000] 19.7065 [0.000] 20.0433 [0.000] 20.4722 [0.000] 24.7976 [0.000] +[kpt 16 10 4] 28.9436 [0.000] 29.4958 [0.000] 36.9615 [0.000] 37.4875 [0.000] @@ -7289,19 +3357,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 17 30 0] -69.9323 [1.000] -69.8878 [1.000] -36.0941 [1.000] -36.0075 [1.000] -35.9882 [1.000] -[kpt 17 30 1] -35.8959 [1.000] -35.8688 [1.000] -35.8132 [1.000] 12.6428 [1.000] 14.1766 [1.000] -[kpt 17 30 2] 14.5072 [1.000] 15.3247 [1.000] 15.5204 [1.000] 15.8981 [1.000] 16.5831 [1.000] -[kpt 17 30 3] 16.8916 [1.000] 17.2730 [1.000] 17.6419 [1.000] 17.8548 [1.000] 20.8307 [0.000] -[kpt 17 30 4] 29.8456 [0.000] 30.4297 [0.000] 34.0576 [0.000] 35.0375 [0.000] +[kpt 17 10 0] -69.9307 [1.000] -69.8863 [1.000] -36.0927 [1.000] -36.0060 [1.000] -35.9868 [1.000] +[kpt 17 10 1] -35.8945 [1.000] -35.8673 [1.000] -35.8117 [1.000] 12.6401 [1.000] 14.1758 [1.000] +[kpt 17 10 2] 14.5073 [1.000] 15.3250 [1.000] 15.5206 [1.000] 15.8985 [1.000] 16.5840 [1.000] +[kpt 17 10 3] 16.8922 [1.000] 17.2739 [1.000] 17.6428 [1.000] 17.8557 [1.000] 20.8297 [0.000] +[kpt 17 10 4] 29.8437 [0.000] 30.4277 [0.000] 34.0552 [0.000] 35.0352 [0.000] ------------ SPIN DOWN -------------- -[kpt 17 30 0] -67.0321 [1.000] -66.9831 [1.000] -33.2956 [1.000] -33.1993 [1.000] -33.1753 [1.000] -[kpt 17 30 1] -33.0722 [1.000] -33.0419 [1.000] -32.9802 [1.000] 12.9635 [1.000] 15.4244 [1.000] -[kpt 17 30 2] 16.4478 [1.000] 17.3248 [1.000] 17.4640 [1.000] 17.8981 [1.000] 19.0815 [0.000] -[kpt 17 30 3] 19.1207 [0.000] 19.6019 [0.000] 20.2631 [0.000] 20.3378 [0.000] 22.4405 [0.000] -[kpt 17 30 4] 30.7808 [0.000] 31.1881 [0.000] 34.7358 [0.000] 35.6540 [0.000] +[kpt 17 10 0] -67.0299 [1.000] -66.9810 [1.000] -33.2936 [1.000] -33.1973 [1.000] -33.1732 [1.000] +[kpt 17 10 1] -33.0702 [1.000] -33.0398 [1.000] -32.9781 [1.000] 12.9665 [1.000] 15.4270 [1.000] +[kpt 17 10 2] 16.4499 [1.000] 17.3271 [1.000] 17.4663 [1.000] 17.9004 [1.000] 19.0833 [0.000] +[kpt 17 10 3] 19.1229 [0.000] 19.6042 [0.000] 20.2653 [0.000] 20.3394 [0.000] 22.4427 [0.000] +[kpt 17 10 4] 30.7836 [0.000] 31.1909 [0.000] 34.7388 [0.000] 35.6569 [0.000] @@ -7311,19 +3379,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 18 30 0] -69.9100 [1.000] -69.9086 [1.000] -36.0638 [1.000] -36.0634 [1.000] -35.9286 [1.000] -[kpt 18 30 1] -35.9272 [1.000] -35.8503 [1.000] -35.8499 [1.000] 13.6817 [1.000] 13.6819 [1.000] -[kpt 18 30 2] 14.9848 [1.000] 14.9853 [1.000] 15.7326 [1.000] 15.7327 [1.000] 16.5716 [1.000] -[kpt 18 30 3] 16.5721 [1.000] 17.5412 [1.000] 17.5418 [1.000] 18.7537 [0.000] 18.7543 [0.000] -[kpt 18 30 4] 31.8631 [0.000] 31.8634 [0.000] 32.5400 [0.000] 32.5400 [0.000] +[kpt 18 10 0] -69.9078 [1.000] -69.9077 [1.000] -36.0622 [1.000] -36.0622 [1.000] -35.9265 [1.000] +[kpt 18 10 1] -35.9264 [1.000] -35.8487 [1.000] -35.8486 [1.000] 13.6800 [1.000] 13.6800 [1.000] +[kpt 18 10 2] 14.9853 [1.000] 14.9853 [1.000] 15.7328 [1.000] 15.7328 [1.000] 16.5725 [1.000] +[kpt 18 10 3] 16.5726 [1.000] 17.5424 [1.000] 17.5425 [1.000] 18.7540 [0.000] 18.7541 [0.000] +[kpt 18 10 4] 31.8611 [0.000] 31.8612 [0.000] 32.5379 [0.000] 32.5379 [0.000] ------------ SPIN DOWN -------------- -[kpt 18 30 0] -67.0069 [1.000] -67.0066 [1.000] -33.2623 [1.000] -33.2622 [1.000] -33.1079 [1.000] -[kpt 18 30 1] -33.1077 [1.000] -33.0213 [1.000] -33.0213 [1.000] 14.3782 [1.000] 14.3782 [1.000] -[kpt 18 30 2] 16.9763 [1.000] 16.9764 [1.000] 17.6608 [1.000] 17.6608 [1.000] 18.8872 [0.000] -[kpt 18 30 3] 18.8873 [0.000] 19.9956 [0.000] 19.9957 [0.000] 20.9821 [0.000] 20.9823 [0.000] -[kpt 18 30 4] 32.7203 [0.000] 32.7204 [0.000] 33.2503 [0.000] 33.2504 [0.000] +[kpt 18 10 0] -67.0047 [1.000] -67.0046 [1.000] -33.2602 [1.000] -33.2602 [1.000] -33.1058 [1.000] +[kpt 18 10 1] -33.1057 [1.000] -33.0193 [1.000] -33.0192 [1.000] 14.3810 [1.000] 14.3811 [1.000] +[kpt 18 10 2] 16.9785 [1.000] 16.9785 [1.000] 17.6632 [1.000] 17.6632 [1.000] 18.8893 [0.000] +[kpt 18 10 3] 18.8893 [0.000] 19.9978 [0.000] 19.9978 [0.000] 20.9840 [0.000] 20.9841 [0.000] +[kpt 18 10 4] 32.7232 [0.000] 32.7233 [0.000] 33.2531 [0.000] 33.2532 [0.000] @@ -7333,19 +3401,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 19 30 0] -69.9415 [1.000] -69.8786 [1.000] -36.1147 [1.000] -36.0270 [1.000] -36.0020 [1.000] -[kpt 19 30 1] -35.8957 [1.000] -35.8382 [1.000] -35.7888 [1.000] 12.2078 [1.000] 14.1358 [1.000] -[kpt 19 30 2] 14.5176 [1.000] 15.1849 [1.000] 15.3989 [1.000] 15.6978 [1.000] 16.9773 [1.000] -[kpt 19 30 3] 17.1711 [1.000] 17.2078 [1.000] 17.4390 [1.000] 18.0901 [0.998] 23.8341 [0.000] -[kpt 19 30 4] 26.0493 [0.000] 29.4432 [0.000] 33.9823 [0.000] 36.9684 [0.000] +[kpt 19 10 0] -69.9399 [1.000] -69.8771 [1.000] -36.1133 [1.000] -36.0255 [1.000] -36.0005 [1.000] +[kpt 19 10 1] -35.8943 [1.000] -35.8367 [1.000] -35.7874 [1.000] 12.2050 [1.000] 14.1356 [1.000] +[kpt 19 10 2] 14.5174 [1.000] 15.1852 [1.000] 15.3990 [1.000] 15.6980 [1.000] 16.9784 [1.000] +[kpt 19 10 3] 17.1725 [1.000] 17.2084 [1.000] 17.4396 [1.000] 18.0910 [0.998] 23.8323 [0.000] +[kpt 19 10 4] 26.0478 [0.000] 29.4412 [0.000] 33.9800 [0.000] 36.9655 [0.000] ------------ SPIN DOWN -------------- -[kpt 19 30 0] -67.0422 [1.000] -66.9730 [1.000] -33.3182 [1.000] -33.2188 [1.000] -33.1930 [1.000] -[kpt 19 30 1] -33.0719 [1.000] -33.0078 [1.000] -32.9531 [1.000] 12.4628 [1.000] 15.8666 [1.000] -[kpt 19 30 2] 16.2291 [1.000] 17.1568 [1.000] 17.3120 [1.000] 17.6239 [1.000] 19.4954 [0.000] -[kpt 19 30 3] 19.6541 [0.000] 19.6886 [0.000] 19.9767 [0.000] 20.5137 [0.000] 24.9529 [0.000] -[kpt 19 30 4] 27.2041 [0.000] 30.2282 [0.000] 34.6450 [0.000] 37.3109 [0.000] +[kpt 19 10 0] -67.0400 [1.000] -66.9709 [1.000] -33.3161 [1.000] -33.2168 [1.000] -33.1910 [1.000] +[kpt 19 10 1] -33.0698 [1.000] -33.0057 [1.000] -32.9511 [1.000] 12.4659 [1.000] 15.8688 [1.000] +[kpt 19 10 2] 16.2314 [1.000] 17.1592 [1.000] 17.3143 [1.000] 17.6263 [1.000] 19.4976 [0.000] +[kpt 19 10 3] 19.6560 [0.000] 19.6906 [0.000] 19.9782 [0.000] 20.5159 [0.000] 24.9555 [0.000] +[kpt 19 10 4] 27.2067 [0.000] 30.2309 [0.000] 34.6480 [0.000] 37.3141 [0.000] @@ -7355,19 +3423,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 20 30 0] -69.9252 [1.000] -69.8912 [1.000] -36.1269 [1.000] -36.0663 [1.000] -35.9830 [1.000] -[kpt 20 30 1] -35.8783 [1.000] -35.8521 [1.000] -35.7964 [1.000] 13.0867 [1.000] 14.0603 [1.000] -[kpt 20 30 2] 14.9364 [1.000] 15.0510 [1.000] 15.4468 [1.000] 15.5048 [1.000] 16.9127 [1.000] -[kpt 20 30 3] 16.9298 [1.000] 17.3480 [1.000] 17.9983 [1.000] 18.1464 [0.850] 21.5015 [0.000] -[kpt 20 30 4] 27.0509 [0.000] 30.9118 [0.000] 31.2878 [0.000] 35.0485 [0.000] +[kpt 20 10 0] -69.9237 [1.000] -69.8897 [1.000] -36.1255 [1.000] -36.0649 [1.000] -35.9815 [1.000] +[kpt 20 10 1] -35.8769 [1.000] -35.8507 [1.000] -35.7950 [1.000] 13.0845 [1.000] 14.0598 [1.000] +[kpt 20 10 2] 14.9362 [1.000] 15.0512 [1.000] 15.4470 [1.000] 15.5045 [1.000] 16.9137 [1.000] +[kpt 20 10 3] 16.9306 [1.000] 17.3492 [1.000] 17.9992 [1.000] 18.1469 [0.867] 21.5003 [0.000] +[kpt 20 10 4] 27.0494 [0.000] 30.9097 [0.000] 31.2857 [0.000] 35.0459 [0.000] ------------ SPIN DOWN -------------- -[kpt 20 30 0] -67.0242 [1.000] -66.9868 [1.000] -33.3327 [1.000] -33.2654 [1.000] -33.1696 [1.000] -[kpt 20 30 1] -33.0526 [1.000] -33.0235 [1.000] -32.9617 [1.000] 13.5911 [1.000] 15.5124 [1.000] -[kpt 20 30 2] 16.6412 [1.000] 16.9757 [1.000] 17.2135 [1.000] 17.3402 [1.000] 19.3036 [0.000] -[kpt 20 30 3] 19.5170 [0.000] 20.1149 [0.000] 20.4051 [0.000] 20.4481 [0.000] 22.9967 [0.000] -[kpt 20 30 4] 28.1857 [0.000] 31.6653 [0.000] 32.1341 [0.000] 35.5592 [0.000] +[kpt 20 10 0] -67.0221 [1.000] -66.9846 [1.000] -33.3306 [1.000] -33.2633 [1.000] -33.1675 [1.000] +[kpt 20 10 1] -33.0505 [1.000] -33.0214 [1.000] -32.9596 [1.000] 13.5940 [1.000] 15.5149 [1.000] +[kpt 20 10 2] 16.6435 [1.000] 16.9781 [1.000] 17.2159 [1.000] 17.3426 [1.000] 19.3056 [0.000] +[kpt 20 10 3] 19.5187 [0.000] 20.1167 [0.000] 20.4072 [0.000] 20.4503 [0.000] 22.9991 [0.000] +[kpt 20 10 4] 28.1884 [0.000] 31.6681 [0.000] 32.1370 [0.000] 35.5622 [0.000] @@ -7377,19 +3445,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 21 30 0] -69.9082 [1.000] -69.9067 [1.000] -36.1114 [1.000] -36.1112 [1.000] -35.9303 [1.000] -[kpt 21 30 1] -35.9289 [1.000] -35.8182 [1.000] -35.8180 [1.000] 13.7089 [1.000] 13.7089 [1.000] -[kpt 21 30 2] 15.0128 [1.000] 15.0128 [1.000] 15.5941 [1.000] 15.5948 [1.000] 16.8837 [1.000] -[kpt 21 30 3] 16.8838 [1.000] 17.6738 [1.000] 17.6744 [1.000] 19.3630 [0.000] 19.3633 [0.000] -[kpt 21 30 4] 28.9533 [0.000] 28.9535 [0.000] 32.8116 [0.000] 32.8118 [0.000] +[kpt 21 10 0] -69.9059 [1.000] -69.9059 [1.000] -36.1099 [1.000] -36.1099 [1.000] -35.9282 [1.000] +[kpt 21 10 1] -35.9282 [1.000] -35.8166 [1.000] -35.8166 [1.000] 13.7077 [1.000] 13.7078 [1.000] +[kpt 21 10 2] 15.0129 [1.000] 15.0129 [1.000] 15.5941 [1.000] 15.5942 [1.000] 16.8846 [1.000] +[kpt 21 10 3] 16.8846 [1.000] 17.6751 [1.000] 17.6751 [1.000] 19.3628 [0.000] 19.3629 [0.000] +[kpt 21 10 4] 28.9516 [0.000] 28.9516 [0.000] 32.8094 [0.000] 32.8094 [0.000] ------------ SPIN DOWN -------------- -[kpt 21 30 0] -67.0047 [1.000] -67.0045 [1.000] -33.3158 [1.000] -33.3158 [1.000] -33.1100 [1.000] -[kpt 21 30 1] -33.1098 [1.000] -32.9858 [1.000] -32.9857 [1.000] 14.7006 [1.000] 14.7006 [1.000] -[kpt 21 30 2] 16.8586 [1.000] 16.8586 [1.000] 17.2763 [1.000] 17.2764 [1.000] 19.3591 [0.000] -[kpt 21 30 3] 19.3592 [0.000] 20.2604 [0.000] 20.2606 [0.000] 21.3750 [0.000] 21.3751 [0.000] -[kpt 21 30 4] 29.9604 [0.000] 29.9604 [0.000] 33.4743 [0.000] 33.4744 [0.000] +[kpt 21 10 0] -67.0025 [1.000] -67.0025 [1.000] -33.3137 [1.000] -33.3137 [1.000] -33.1078 [1.000] +[kpt 21 10 1] -33.1078 [1.000] -32.9837 [1.000] -32.9837 [1.000] 14.7034 [1.000] 14.7034 [1.000] +[kpt 21 10 2] 16.8609 [1.000] 16.8609 [1.000] 17.2788 [1.000] 17.2788 [1.000] 19.3611 [0.000] +[kpt 21 10 3] 19.3611 [0.000] 20.2623 [0.000] 20.2624 [0.000] 21.3772 [0.000] 21.3772 [0.000] +[kpt 21 10 4] 29.9631 [0.000] 29.9632 [0.000] 33.4772 [0.000] 33.4773 [0.000] @@ -7399,19 +3467,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 22 30 0] -69.9156 [1.000] -69.8971 [1.000] -36.1535 [1.000] -36.1215 [1.000] -35.9570 [1.000] -[kpt 22 30 1] -35.8976 [1.000] -35.8184 [1.000] -35.7902 [1.000] 13.3600 [1.000] 13.7491 [1.000] -[kpt 22 30 2] 14.8308 [1.000] 14.9980 [1.000] 15.7814 [1.000] 16.1693 [1.000] 16.9922 [1.000] -[kpt 22 30 3] 17.1165 [1.000] 17.2715 [1.000] 18.0218 [1.000] 18.8716 [0.000] 21.3584 [0.000] -[kpt 22 30 4] 25.5992 [0.000] 28.5792 [0.000] 32.1119 [0.000] 35.2710 [0.000] +[kpt 22 10 0] -69.9140 [1.000] -69.8956 [1.000] -36.1521 [1.000] -36.1201 [1.000] -35.9556 [1.000] +[kpt 22 10 1] -35.8962 [1.000] -35.8169 [1.000] -35.7888 [1.000] 13.3588 [1.000] 13.7485 [1.000] +[kpt 22 10 2] 14.8309 [1.000] 14.9982 [1.000] 15.7813 [1.000] 16.1682 [1.000] 16.9932 [1.000] +[kpt 22 10 3] 17.1176 [1.000] 17.2728 [1.000] 18.0227 [1.000] 18.8717 [0.000] 21.3568 [0.000] +[kpt 22 10 4] 25.5981 [0.000] 28.5775 [0.000] 32.1097 [0.000] 35.2681 [0.000] ------------ SPIN DOWN -------------- -[kpt 22 30 0] -67.0135 [1.000] -66.9933 [1.000] -33.3631 [1.000] -33.3275 [1.000] -33.1403 [1.000] -[kpt 22 30 1] -33.0739 [1.000] -32.9861 [1.000] -32.9550 [1.000] 14.2873 [1.000] 15.2001 [1.000] -[kpt 22 30 2] 16.7204 [1.000] 16.8812 [1.000] 17.3155 [1.000] 17.3939 [1.000] 19.5185 [0.000] -[kpt 22 30 3] 19.7792 [0.000] 20.1228 [0.000] 20.5073 [0.000] 20.9948 [0.000] 22.7483 [0.000] -[kpt 22 30 4] 26.9997 [0.000] 29.6326 [0.000] 32.7593 [0.000] 35.5851 [0.000] +[kpt 22 10 0] -67.0114 [1.000] -66.9911 [1.000] -33.3610 [1.000] -33.3255 [1.000] -33.1383 [1.000] +[kpt 22 10 1] -33.0718 [1.000] -32.9841 [1.000] -32.9530 [1.000] 14.2901 [1.000] 15.2026 [1.000] +[kpt 22 10 2] 16.7228 [1.000] 16.8835 [1.000] 17.3180 [1.000] 17.3965 [1.000] 19.5204 [0.000] +[kpt 22 10 3] 19.7809 [0.000] 20.1243 [0.000] 20.5093 [0.000] 20.9971 [0.000] 22.7507 [0.000] +[kpt 22 10 4] 27.0023 [0.000] 29.6353 [0.000] 32.7622 [0.000] 35.5889 [0.000] @@ -7421,19 +3489,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 23 30 0] -69.9063 [1.000] -69.9049 [1.000] -36.1533 [1.000] -36.1533 [1.000] -35.9262 [1.000] -[kpt 23 30 1] -35.9248 [1.000] -35.7976 [1.000] -35.7975 [1.000] 13.5142 [1.000] 13.5143 [1.000] -[kpt 23 30 2] 14.8090 [1.000] 14.8091 [1.000] 16.3728 [1.000] 16.3735 [1.000] 17.1108 [1.000] -[kpt 23 30 3] 17.1112 [1.000] 17.6539 [1.000] 17.6545 [1.000] 19.9602 [0.000] 19.9603 [0.000] -[kpt 23 30 4] 26.5106 [0.000] 26.5107 [0.000] 33.7524 [0.000] 33.7526 [0.000] +[kpt 23 10 0] -69.9041 [1.000] -69.9040 [1.000] -36.1519 [1.000] -36.1519 [1.000] -35.9241 [1.000] +[kpt 23 10 1] -35.9240 [1.000] -35.7961 [1.000] -35.7961 [1.000] 13.5134 [1.000] 13.5134 [1.000] +[kpt 23 10 2] 14.8092 [1.000] 14.8092 [1.000] 16.3727 [1.000] 16.3728 [1.000] 17.1121 [1.000] +[kpt 23 10 3] 17.1121 [1.000] 17.6550 [1.000] 17.6550 [1.000] 19.9593 [0.000] 19.9594 [0.000] +[kpt 23 10 4] 26.5093 [0.000] 26.5093 [0.000] 33.7499 [0.000] 33.7500 [0.000] ------------ SPIN DOWN -------------- -[kpt 23 30 0] -67.0026 [1.000] -67.0024 [1.000] -33.3632 [1.000] -33.3632 [1.000] -33.1050 [1.000] -[kpt 23 30 1] -33.1048 [1.000] -32.9632 [1.000] -32.9632 [1.000] 14.7958 [1.000] 14.7959 [1.000] -[kpt 23 30 2] 16.6795 [1.000] 16.6795 [1.000] 17.6698 [1.000] 17.6699 [1.000] 19.7281 [0.000] -[kpt 23 30 3] 19.7282 [0.000] 20.2863 [0.000] 20.2865 [0.000] 21.7356 [0.000] 21.7356 [0.000] -[kpt 23 30 4] 27.7938 [0.000] 27.7938 [0.000] 34.2482 [0.000] 34.2482 [0.000] +[kpt 23 10 0] -67.0004 [1.000] -67.0004 [1.000] -33.3612 [1.000] -33.3612 [1.000] -33.1029 [1.000] +[kpt 23 10 1] -33.1028 [1.000] -32.9611 [1.000] -32.9611 [1.000] 14.7984 [1.000] 14.7984 [1.000] +[kpt 23 10 2] 16.6818 [1.000] 16.6818 [1.000] 17.6726 [1.000] 17.6726 [1.000] 19.7299 [0.000] +[kpt 23 10 3] 19.7299 [0.000] 20.2881 [0.000] 20.2881 [0.000] 21.7380 [0.000] 21.7380 [0.000] +[kpt 23 10 4] 27.7964 [0.000] 27.7964 [0.000] 34.2512 [0.000] 34.2518 [0.000] @@ -7443,19 +3511,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.125000 0.500000 0 ------------- SPIN UP --------------- -[kpt 24 30 0] -69.9055 [1.000] -69.9041 [1.000] -36.1695 [1.000] -36.1695 [1.000] -35.9239 [1.000] -[kpt 24 30 1] -35.9225 [1.000] -35.7908 [1.000] -35.7908 [1.000] 13.4199 [1.000] 13.4201 [1.000] -[kpt 24 30 2] 14.6950 [1.000] 14.6950 [1.000] 17.1763 [1.000] 17.1763 [1.000] 17.1819 [1.000] -[kpt 24 30 3] 17.1824 [1.000] 17.3123 [1.000] 17.3136 [1.000] 20.2397 [0.000] 20.2397 [0.000] -[kpt 24 30 4] 25.5031 [0.000] 25.5031 [0.000] 34.6416 [0.000] 34.6416 [0.000] +[kpt 24 10 0] -69.9033 [1.000] -69.9032 [1.000] -36.1682 [1.000] -36.1681 [1.000] -35.9218 [1.000] +[kpt 24 10 1] -35.9217 [1.000] -35.7893 [1.000] -35.7893 [1.000] 13.4193 [1.000] 13.4193 [1.000] +[kpt 24 10 2] 14.6951 [1.000] 14.6951 [1.000] 17.1754 [1.000] 17.1754 [1.000] 17.1833 [1.000] +[kpt 24 10 3] 17.1833 [1.000] 17.3144 [1.000] 17.3144 [1.000] 20.2383 [0.000] 20.2383 [0.000] +[kpt 24 10 4] 25.5021 [0.000] 25.5021 [0.000] 34.6388 [0.000] 36.1847 [0.000] ------------ SPIN DOWN -------------- -[kpt 24 30 0] -67.0017 [1.000] -67.0015 [1.000] -33.3816 [1.000] -33.3816 [1.000] -33.1023 [1.000] -[kpt 24 30 1] -33.1021 [1.000] -32.9557 [1.000] -32.9557 [1.000] 14.7780 [1.000] 14.7780 [1.000] -[kpt 24 30 2] 16.5540 [1.000] 16.5541 [1.000] 18.1514 [0.690] 18.1514 [0.689] 19.8554 [0.000] -[kpt 24 30 3] 19.8555 [0.000] 20.1867 [0.000] 20.1869 [0.000] 21.8481 [0.000] 21.8481 [0.000] -[kpt 24 30 4] 26.9759 [0.000] 26.9759 [0.000] 34.9262 [0.000] 34.9262 [0.000] +[kpt 24 10 0] -66.9995 [1.000] -66.9995 [1.000] -33.3795 [1.000] -33.3795 [1.000] -33.1001 [1.000] +[kpt 24 10 1] -33.1001 [1.000] -32.9537 [1.000] -32.9537 [1.000] 14.7805 [1.000] 14.7805 [1.000] +[kpt 24 10 2] 16.5564 [1.000] 16.5564 [1.000] 18.1544 [0.619] 18.1544 [0.618] 19.8571 [0.000] +[kpt 24 10 3] 19.8571 [0.000] 20.1882 [0.000] 20.1883 [0.000] 21.8506 [0.000] 21.8506 [0.000] +[kpt 24 10 4] 26.9784 [0.000] 26.9784 [0.000] 34.9296 [0.000] 36.8311 [0.000] @@ -7465,19 +3533,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 25 30 0] -69.9323 [1.000] -69.8841 [1.000] -36.0750 [1.000] -36.0750 [1.000] -36.0442 [1.000] -[kpt 25 30 1] -35.8578 [1.000] -35.8255 [1.000] -35.8255 [1.000] 12.9372 [1.000] 14.6136 [1.000] -[kpt 25 30 2] 14.6136 [1.000] 15.0463 [1.000] 15.0463 [1.000] 15.0627 [1.000] 17.1247 [1.000] -[kpt 25 30 3] 17.1247 [1.000] 17.5707 [1.000] 17.5707 [1.000] 18.1823 [-0.052] 25.2091 [0.000] -[kpt 25 30 4] 25.2091 [0.000] 27.5515 [0.000] 34.1342 [0.000] 34.1342 [0.000] +[kpt 25 10 0] -69.9307 [1.000] -69.8826 [1.000] -36.0735 [1.000] -36.0735 [1.000] -36.0428 [1.000] +[kpt 25 10 1] -35.8563 [1.000] -35.8240 [1.000] -35.8240 [1.000] 12.9345 [1.000] 14.6134 [1.000] +[kpt 25 10 2] 14.6134 [1.000] 15.0464 [1.000] 15.0464 [1.000] 15.0627 [1.000] 17.1260 [1.000] +[kpt 25 10 3] 17.1260 [1.000] 17.5715 [1.000] 17.5715 [1.000] 18.1828 [-0.051] 25.2075 [0.000] +[kpt 25 10 4] 25.2075 [0.000] 27.5499 [0.000] 34.1316 [0.000] 34.1316 [0.000] ------------ SPIN DOWN -------------- -[kpt 25 30 0] -67.0320 [1.000] -66.9790 [1.000] -33.2736 [1.000] -33.2736 [1.000] -33.2403 [1.000] -[kpt 25 30 1] -33.0295 [1.000] -32.9941 [1.000] -32.9941 [1.000] 13.2389 [1.000] 16.3262 [1.000] -[kpt 25 30 2] 16.3262 [1.000] 16.8388 [1.000] 16.9500 [1.000] 16.9500 [1.000] 19.8911 [0.000] -[kpt 25 30 3] 19.8911 [0.000] 19.9808 [0.000] 19.9808 [0.000] 20.3859 [0.000] 26.3611 [0.000] -[kpt 25 30 4] 26.3611 [0.000] 28.5022 [0.000] 34.7130 [0.000] 34.7130 [0.000] +[kpt 25 10 0] -67.0298 [1.000] -66.9769 [1.000] -33.2715 [1.000] -33.2715 [1.000] -33.2383 [1.000] +[kpt 25 10 1] -33.0274 [1.000] -32.9920 [1.000] -32.9920 [1.000] 13.2420 [1.000] 16.3285 [1.000] +[kpt 25 10 2] 16.3285 [1.000] 16.8412 [1.000] 16.9524 [1.000] 16.9524 [1.000] 19.8927 [0.000] +[kpt 25 10 3] 19.8927 [0.000] 19.9829 [0.000] 19.9829 [0.000] 20.3883 [0.000] 26.3638 [0.000] +[kpt 25 10 4] 26.3638 [0.000] 28.5048 [0.000] 34.7161 [0.000] 34.7161 [0.000] @@ -7487,19 +3555,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 26 30 0] -69.9194 [1.000] -69.8933 [1.000] -36.1066 [1.000] -36.0866 [1.000] -36.0162 [1.000] -[kpt 26 30 1] -35.8812 [1.000] -35.8314 [1.000] -35.8174 [1.000] 13.6943 [1.000] 14.4417 [1.000] -[kpt 26 30 2] 14.7157 [1.000] 14.9043 [1.000] 15.0998 [1.000] 15.2566 [1.000] 17.0582 [1.000] -[kpt 26 30 3] 17.1841 [1.000] 17.3021 [1.000] 17.6448 [1.000] 19.0818 [0.000] 22.6112 [0.000] -[kpt 26 30 4] 27.0259 [0.000] 28.3348 [0.000] 31.5026 [0.000] 32.2938 [0.000] +[kpt 26 10 0] -69.9179 [1.000] -69.8918 [1.000] -36.1052 [1.000] -36.0852 [1.000] -36.0148 [1.000] +[kpt 26 10 1] -35.8797 [1.000] -35.8300 [1.000] -35.8159 [1.000] 13.6924 [1.000] 14.4412 [1.000] +[kpt 26 10 2] 14.7155 [1.000] 14.9043 [1.000] 15.0996 [1.000] 15.2565 [1.000] 17.0594 [1.000] +[kpt 26 10 3] 17.1850 [1.000] 17.3034 [1.000] 17.6458 [1.000] 19.0819 [0.000] 22.6100 [0.000] +[kpt 26 10 4] 27.0241 [0.000] 28.3330 [0.000] 31.5003 [0.000] 32.2916 [0.000] ------------ SPIN DOWN -------------- -[kpt 26 30 0] -67.0177 [1.000] -66.9891 [1.000] -33.3099 [1.000] -33.2880 [1.000] -33.2077 [1.000] -[kpt 26 30 1] -33.0564 [1.000] -33.0003 [1.000] -32.9851 [1.000] 14.2719 [1.000] 15.9287 [1.000] -[kpt 26 30 2] 16.4360 [1.000] 16.7263 [1.000] 16.8505 [1.000] 16.9685 [1.000] 19.6708 [0.000] -[kpt 26 30 3] 19.7541 [0.000] 20.1214 [0.000] 20.1756 [0.000] 21.1845 [0.000] 24.0446 [0.000] -[kpt 26 30 4] 28.1156 [0.000] 29.2308 [0.000] 32.2819 [0.000] 32.9913 [0.000] +[kpt 26 10 0] -67.0156 [1.000] -66.9869 [1.000] -33.3078 [1.000] -33.2859 [1.000] -33.2056 [1.000] +[kpt 26 10 1] -33.0543 [1.000] -32.9982 [1.000] -32.9831 [1.000] 14.2748 [1.000] 15.9312 [1.000] +[kpt 26 10 2] 16.4384 [1.000] 16.7287 [1.000] 16.8529 [1.000] 16.9709 [1.000] 19.6727 [0.000] +[kpt 26 10 3] 19.7558 [0.000] 20.1229 [0.000] 20.1776 [0.000] 21.1869 [0.000] 24.0471 [0.000] +[kpt 26 10 4] 28.1183 [0.000] 29.2335 [0.000] 32.2849 [0.000] 32.9942 [0.000] @@ -7509,19 +3577,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 27 30 0] -69.9063 [1.000] -69.9049 [1.000] -36.1108 [1.000] -36.1106 [1.000] -35.9488 [1.000] -[kpt 27 30 1] -35.9473 [1.000] -35.8185 [1.000] -35.8183 [1.000] 14.0798 [1.000] 14.0801 [1.000] -[kpt 27 30 2] 14.8013 [1.000] 14.8014 [1.000] 15.4320 [1.000] 15.4328 [1.000] 17.0385 [1.000] -[kpt 27 30 3] 17.0388 [1.000] 17.4896 [1.000] 17.4905 [1.000] 20.4487 [0.000] 20.4488 [0.000] -[kpt 27 30 4] 29.1340 [0.000] 29.1341 [0.000] 30.0001 [0.000] 30.0003 [0.000] +[kpt 27 10 0] -69.9041 [1.000] -69.9040 [1.000] -36.1093 [1.000] -36.1093 [1.000] -35.9466 [1.000] +[kpt 27 10 1] -35.9466 [1.000] -35.8170 [1.000] -35.8170 [1.000] 14.0791 [1.000] 14.0791 [1.000] +[kpt 27 10 2] 14.8013 [1.000] 14.8013 [1.000] 15.4320 [1.000] 15.4320 [1.000] 17.0397 [1.000] +[kpt 27 10 3] 17.0397 [1.000] 17.4911 [1.000] 17.4912 [1.000] 20.4482 [0.000] 20.4482 [0.000] +[kpt 27 10 4] 29.1320 [0.000] 29.1321 [0.000] 29.9982 [0.000] 29.9983 [0.000] ------------ SPIN DOWN -------------- -[kpt 27 30 0] -67.0026 [1.000] -67.0024 [1.000] -33.3150 [1.000] -33.3149 [1.000] -33.1314 [1.000] -[kpt 27 30 1] -33.1312 [1.000] -32.9861 [1.000] -32.9861 [1.000] 15.1975 [1.000] 15.1975 [1.000] -[kpt 27 30 2] 16.5561 [1.000] 16.5562 [1.000] 17.0200 [1.000] 17.0201 [1.000] 19.6356 [0.000] -[kpt 27 30 3] 19.6356 [0.000] 20.2068 [0.000] 20.2070 [0.000] 22.2795 [0.000] 22.2796 [0.000] -[kpt 27 30 4] 30.0901 [0.000] 30.0901 [0.000] 30.7945 [0.000] 30.7946 [0.000] +[kpt 27 10 0] -67.0004 [1.000] -67.0004 [1.000] -33.3129 [1.000] -33.3129 [1.000] -33.1292 [1.000] +[kpt 27 10 1] -33.1292 [1.000] -32.9840 [1.000] -32.9840 [1.000] 15.2002 [1.000] 15.2003 [1.000] +[kpt 27 10 2] 16.5585 [1.000] 16.5585 [1.000] 17.0225 [1.000] 17.0226 [1.000] 19.6374 [0.000] +[kpt 27 10 3] 19.6374 [0.000] 20.2086 [0.000] 20.2086 [0.000] 22.2819 [0.000] 22.2820 [0.000] +[kpt 27 10 4] 30.0929 [0.000] 30.0930 [0.000] 30.7972 [0.000] 30.7973 [0.000] @@ -7531,19 +3599,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 28 30 0] -69.9116 [1.000] -69.8974 [1.000] -36.1094 [1.000] -36.1088 [1.000] -36.0003 [1.000] -[kpt 28 30 1] -35.9019 [1.000] -35.8313 [1.000] -35.8238 [1.000] 14.0266 [1.000] 14.2001 [1.000] -[kpt 28 30 2] 14.7485 [1.000] 14.8399 [1.000] 15.3618 [1.000] 15.4803 [1.000] 17.1922 [1.000] -[kpt 28 30 3] 17.2070 [1.000] 17.2815 [1.000] 17.5392 [1.000] 20.1470 [0.000] 23.0335 [0.000] -[kpt 28 30 4] 25.7174 [0.000] 29.0223 [0.000] 29.1016 [0.000] 32.5513 [0.000] +[kpt 28 10 0] -69.9100 [1.000] -69.8959 [1.000] -36.1080 [1.000] -36.1074 [1.000] -35.9989 [1.000] +[kpt 28 10 1] -35.9005 [1.000] -35.8299 [1.000] -35.8223 [1.000] 14.0254 [1.000] 14.1997 [1.000] +[kpt 28 10 2] 14.7485 [1.000] 14.8398 [1.000] 15.3610 [1.000] 15.4799 [1.000] 17.1934 [1.000] +[kpt 28 10 3] 17.2081 [1.000] 17.2829 [1.000] 17.5402 [1.000] 20.1467 [0.000] 23.0320 [0.000] +[kpt 28 10 4] 25.7161 [0.000] 29.0203 [0.000] 29.0996 [0.000] 32.5488 [0.000] ------------ SPIN DOWN -------------- -[kpt 28 30 0] -67.0091 [1.000] -66.9935 [1.000] -33.3134 [1.000] -33.3130 [1.000] -33.1900 [1.000] -[kpt 28 30 1] -33.0796 [1.000] -33.0010 [1.000] -32.9921 [1.000] 15.0014 [1.000] 15.7276 [1.000] -[kpt 28 30 2] 16.5543 [1.000] 16.5821 [1.000] 16.7897 [1.000] 16.9542 [1.000] 19.8283 [0.000] -[kpt 28 30 3] 19.9357 [0.000] 20.1286 [0.000] 20.1797 [0.000] 22.0561 [0.000] 24.3285 [0.000] -[kpt 28 30 4] 26.9905 [0.000] 29.8534 [0.000] 30.0340 [0.000] 33.1510 [0.000] +[kpt 28 10 0] -67.0069 [1.000] -66.9914 [1.000] -33.3114 [1.000] -33.3110 [1.000] -33.1879 [1.000] +[kpt 28 10 1] -33.0775 [1.000] -32.9990 [1.000] -32.9900 [1.000] 15.0042 [1.000] 15.7300 [1.000] +[kpt 28 10 2] 16.5567 [1.000] 16.5845 [1.000] 16.7923 [1.000] 16.9567 [1.000] 19.8301 [0.000] +[kpt 28 10 3] 19.9374 [0.000] 20.1301 [0.000] 20.1815 [0.000] 22.0585 [0.000] 24.3311 [0.000] +[kpt 28 10 4] 26.9931 [0.000] 29.8561 [0.000] 30.0368 [0.000] 33.1541 [0.000] @@ -7553,19 +3621,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 29 30 0] -69.9045 [1.000] -69.9030 [1.000] -36.1182 [1.000] -36.1181 [1.000] -35.9504 [1.000] -[kpt 29 30 1] -35.9490 [1.000] -35.8273 [1.000] -35.8272 [1.000] 14.0492 [1.000] 14.0496 [1.000] -[kpt 29 30 2] 14.7336 [1.000] 14.7338 [1.000] 15.7452 [1.000] 15.7456 [1.000] 17.1992 [1.000] -[kpt 29 30 3] 17.1998 [1.000] 17.3954 [1.000] 17.3965 [1.000] 21.5394 [0.000] 21.5394 [0.000] -[kpt 29 30 4] 26.8980 [0.000] 26.8980 [0.000] 30.7200 [0.000] 30.7202 [0.000] +[kpt 29 10 0] -69.9022 [1.000] -69.9022 [1.000] -36.1168 [1.000] -36.1168 [1.000] -35.9483 [1.000] +[kpt 29 10 1] -35.9483 [1.000] -35.8258 [1.000] -35.8258 [1.000] 14.0488 [1.000] 14.0488 [1.000] +[kpt 29 10 2] 14.7336 [1.000] 14.7336 [1.000] 15.7447 [1.000] 15.7448 [1.000] 17.2006 [1.000] +[kpt 29 10 3] 17.2007 [1.000] 17.3972 [1.000] 17.3972 [1.000] 21.5383 [0.000] 21.5384 [0.000] +[kpt 29 10 4] 26.8964 [0.000] 26.8964 [0.000] 30.7179 [0.000] 30.7180 [0.000] ------------ SPIN DOWN -------------- -[kpt 29 30 0] -67.0005 [1.000] -67.0003 [1.000] -33.3236 [1.000] -33.3236 [1.000] -33.1333 [1.000] -[kpt 29 30 1] -33.1331 [1.000] -32.9964 [1.000] -32.9964 [1.000] 15.4130 [1.000] 15.4131 [1.000] -[kpt 29 30 2] 16.4938 [1.000] 16.4938 [1.000] 17.0657 [1.000] 17.0657 [1.000] 19.9050 [0.000] -[kpt 29 30 3] 19.9051 [0.000] 20.1981 [0.000] 20.1983 [0.000] 23.1121 [0.000] 23.1122 [0.000] -[kpt 29 30 4] 28.0342 [0.000] 28.0343 [0.000] 31.4390 [0.000] 31.4390 [0.000] +[kpt 29 10 0] -66.9983 [1.000] -66.9983 [1.000] -33.3215 [1.000] -33.3215 [1.000] -33.1312 [1.000] +[kpt 29 10 1] -33.1311 [1.000] -32.9943 [1.000] -32.9943 [1.000] 15.4156 [1.000] 15.4157 [1.000] +[kpt 29 10 2] 16.4962 [1.000] 16.4962 [1.000] 17.0683 [1.000] 17.0684 [1.000] 19.9067 [0.000] +[kpt 29 10 3] 19.9067 [0.000] 20.1998 [0.000] 20.1998 [0.000] 23.1147 [0.000] 23.1147 [0.000] +[kpt 29 10 4] 28.0369 [0.000] 28.0369 [0.000] 31.4418 [0.000] 31.4419 [0.000] @@ -7575,19 +3643,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.250000 0.500000 0 ------------- SPIN UP --------------- -[kpt 30 30 0] -69.9037 [1.000] -69.9023 [1.000] -36.1236 [1.000] -36.1236 [1.000] -35.9460 [1.000] -[kpt 30 30 1] -35.9446 [1.000] -35.8337 [1.000] -35.8337 [1.000] 13.9779 [1.000] 13.9783 [1.000] -[kpt 30 30 2] 14.6490 [1.000] 14.6491 [1.000] 16.0996 [1.000] 16.0996 [1.000] 17.2532 [1.000] -[kpt 30 30 3] 17.2540 [1.000] 17.3251 [1.000] 17.3264 [1.000] 22.1767 [0.000] 22.1767 [0.000] -[kpt 30 30 4] 25.6980 [0.000] 25.6980 [0.000] 31.9919 [0.000] 31.9919 [0.000] +[kpt 30 10 0] -69.9015 [1.000] -69.9014 [1.000] -36.1222 [1.000] -36.1222 [1.000] -35.9439 [1.000] +[kpt 30 10 1] -35.9439 [1.000] -35.8322 [1.000] -35.8322 [1.000] 13.9775 [1.000] 13.9775 [1.000] +[kpt 30 10 2] 14.6490 [1.000] 14.6490 [1.000] 16.0989 [1.000] 16.0989 [1.000] 17.2548 [1.000] +[kpt 30 10 3] 17.2549 [1.000] 17.3271 [1.000] 17.3272 [1.000] 22.1752 [0.000] 22.1752 [0.000] +[kpt 30 10 4] 25.6967 [0.000] 25.6968 [0.000] 31.9894 [0.000] 31.9895 [0.000] ------------ SPIN DOWN -------------- -[kpt 30 30 0] -66.9997 [1.000] -66.9995 [1.000] -33.3299 [1.000] -33.3298 [1.000] -33.1281 [1.000] -[kpt 30 30 1] -33.1279 [1.000] -33.0039 [1.000] -33.0038 [1.000] 15.3961 [1.000] 15.3961 [1.000] -[kpt 30 30 2] 16.4191 [1.000] 16.4191 [1.000] 17.3323 [1.000] 17.3323 [1.000] 19.9955 [0.000] -[kpt 30 30 3] 19.9957 [0.000] 20.2039 [0.000] 20.2041 [0.000] 23.5174 [0.000] 23.5174 [0.000] -[kpt 30 30 4] 27.0363 [0.000] 27.0363 [0.000] 32.5868 [0.000] 32.5868 [0.000] +[kpt 30 10 0] -66.9975 [1.000] -66.9974 [1.000] -33.3278 [1.000] -33.3278 [1.000] -33.1260 [1.000] +[kpt 30 10 1] -33.1259 [1.000] -33.0018 [1.000] -33.0018 [1.000] 15.3986 [1.000] 15.3986 [1.000] +[kpt 30 10 2] 16.4216 [1.000] 16.4216 [1.000] 17.3351 [1.000] 17.3351 [1.000] 19.9972 [0.000] +[kpt 30 10 3] 19.9973 [0.000] 20.2054 [0.000] 20.2055 [0.000] 23.5201 [0.000] 23.5201 [0.000] +[kpt 30 10 4] 27.0389 [0.000] 27.0389 [0.000] 32.5899 [0.000] 32.5903 [0.000] @@ -7597,19 +3665,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 31 30 0] -69.9066 [1.000] -69.8988 [1.000] -36.0945 [1.000] -36.0441 [1.000] -36.0441 [1.000] -[kpt 31 30 1] -35.8936 [1.000] -35.8936 [1.000] -35.8429 [1.000] 14.3688 [1.000] 14.7169 [1.000] -[kpt 31 30 2] 14.7169 [1.000] 14.8774 [1.000] 15.1004 [1.000] 15.1004 [1.000] 17.2858 [1.000] -[kpt 31 30 3] 17.2858 [1.000] 17.3403 [1.000] 17.3403 [1.000] 21.5295 [0.000] 25.0648 [0.000] -[kpt 31 30 4] 25.0648 [0.000] 27.5292 [0.000] 29.8645 [0.000] 29.8645 [0.000] +[kpt 31 10 0] -69.9050 [1.000] -69.8973 [1.000] -36.0931 [1.000] -36.0427 [1.000] -36.0427 [1.000] +[kpt 31 10 1] -35.8921 [1.000] -35.8921 [1.000] -35.8414 [1.000] 14.3686 [1.000] 14.7167 [1.000] +[kpt 31 10 2] 14.7167 [1.000] 14.8761 [1.000] 15.1000 [1.000] 15.1000 [1.000] 17.2872 [1.000] +[kpt 31 10 3] 17.2872 [1.000] 17.3415 [1.000] 17.3415 [1.000] 21.5287 [0.000] 25.0631 [0.000] +[kpt 31 10 4] 25.0631 [0.000] 27.5276 [0.000] 29.8623 [0.000] 29.8623 [0.000] ------------ SPIN DOWN -------------- -[kpt 31 30 0] -67.0034 [1.000] -66.9950 [1.000] -33.2968 [1.000] -33.2400 [1.000] -33.2400 [1.000] -[kpt 31 30 1] -33.0709 [1.000] -33.0709 [1.000] -33.0136 [1.000] 15.8203 [1.000] 16.0108 [1.000] -[kpt 31 30 2] 16.4145 [1.000] 16.4145 [1.000] 16.6038 [1.000] 16.6038 [1.000] 20.0868 [0.000] -[kpt 31 30 3] 20.0868 [0.000] 20.1187 [0.000] 20.1187 [0.000] 23.2123 [0.000] 26.2196 [0.000] -[kpt 31 30 4] 26.2196 [0.000] 28.5102 [0.000] 30.6800 [0.000] 30.6800 [0.000] +[kpt 31 10 0] -67.0013 [1.000] -66.9929 [1.000] -33.2947 [1.000] -33.2379 [1.000] -33.2379 [1.000] +[kpt 31 10 1] -33.0688 [1.000] -33.0688 [1.000] -33.0116 [1.000] 15.8232 [1.000] 16.0133 [1.000] +[kpt 31 10 2] 16.4169 [1.000] 16.4169 [1.000] 16.6063 [1.000] 16.6063 [1.000] 20.0884 [0.000] +[kpt 31 10 3] 20.0884 [0.000] 20.1203 [0.000] 20.1203 [0.000] 23.2149 [0.000] 26.2224 [0.000] +[kpt 31 10 4] 26.2224 [0.000] 28.5127 [0.000] 30.6829 [0.000] 30.6830 [0.000] @@ -7619,19 +3687,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 32]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 32 30 0] -69.9026 [1.000] -69.9012 [1.000] -36.0756 [1.000] -36.0755 [1.000] -35.9689 [1.000] -[kpt 32 30 1] -35.9675 [1.000] -35.8702 [1.000] -35.8701 [1.000] 14.4498 [1.000] 14.4502 [1.000] -[kpt 32 30 2] 14.8228 [1.000] 14.8235 [1.000] 15.2725 [1.000] 15.2731 [1.000] 17.2908 [1.000] -[kpt 32 30 3] 17.2917 [1.000] 17.3451 [1.000] 17.3463 [1.000] 23.1725 [0.000] 23.1725 [0.000] -[kpt 32 30 4] 27.3547 [0.000] 27.3547 [0.000] 28.4870 [0.000] 28.4873 [0.000] +[kpt 32 10 0] -69.9004 [1.000] -69.9004 [1.000] -36.0742 [1.000] -36.0742 [1.000] -35.9668 [1.000] +[kpt 32 10 1] -35.9667 [1.000] -35.8688 [1.000] -35.8687 [1.000] 14.4496 [1.000] 14.4496 [1.000] +[kpt 32 10 2] 14.8228 [1.000] 14.8228 [1.000] 15.2721 [1.000] 15.2722 [1.000] 17.2925 [1.000] +[kpt 32 10 3] 17.2926 [1.000] 17.3470 [1.000] 17.3471 [1.000] 23.1711 [0.000] 23.1712 [0.000] +[kpt 32 10 4] 27.3528 [0.000] 27.3528 [0.000] 28.4853 [0.000] 28.4853 [0.000] ------------ SPIN DOWN -------------- -[kpt 32 30 0] -66.9985 [1.000] -66.9982 [1.000] -33.2756 [1.000] -33.2756 [1.000] -33.1548 [1.000] -[kpt 32 30 1] -33.1545 [1.000] -33.0446 [1.000] -33.0446 [1.000] 15.9877 [1.000] 15.9877 [1.000] -[kpt 32 30 2] 16.4128 [1.000] 16.4129 [1.000] 16.6483 [1.000] 16.6484 [1.000] 20.0936 [0.000] -[kpt 32 30 3] 20.0938 [0.000] 20.1943 [0.000] 20.1945 [0.000] 24.5509 [0.000] 24.5509 [0.000] -[kpt 32 30 4] 28.3504 [0.000] 28.3505 [0.000] 29.3566 [0.000] 29.3566 [0.000] +[kpt 32 10 0] -66.9963 [1.000] -66.9962 [1.000] -33.2735 [1.000] -33.2735 [1.000] -33.1526 [1.000] +[kpt 32 10 1] -33.1526 [1.000] -33.0426 [1.000] -33.0426 [1.000] 15.9902 [1.000] 15.9903 [1.000] +[kpt 32 10 2] 16.4153 [1.000] 16.4153 [1.000] 16.6510 [1.000] 16.6510 [1.000] 20.0953 [0.000] +[kpt 32 10 3] 20.0953 [0.000] 20.1959 [0.000] 20.1959 [0.000] 24.5536 [0.000] 24.5536 [0.000] +[kpt 32 10 4] 28.3533 [0.000] 28.3534 [0.000] 29.3592 [0.000] 29.3593 [0.000] @@ -7641,19 +3709,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 33]: 0.375000 0.500000 0 ------------- SPIN UP --------------- -[kpt 33 30 0] -69.9019 [1.000] -69.9004 [1.000] -36.0556 [1.000] -36.0556 [1.000] -35.9681 [1.000] -[kpt 33 30 1] -35.9667 [1.000] -35.8986 [1.000] -35.8986 [1.000] 14.5987 [1.000] 14.5994 [1.000] -[kpt 33 30 2] 14.6766 [1.000] 14.6766 [1.000] 15.3390 [1.000] 15.3390 [1.000] 17.3192 [1.000] -[kpt 33 30 3] 17.3203 [1.000] 17.3379 [1.000] 17.3392 [1.000] 24.3508 [0.000] 24.3509 [0.000] -[kpt 33 30 4] 26.1884 [0.000] 26.1884 [0.000] 29.3001 [0.000] 29.3001 [0.000] +[kpt 33 10 0] -69.8997 [1.000] -69.8996 [1.000] -36.0542 [1.000] -36.0542 [1.000] -35.9660 [1.000] +[kpt 33 10 1] -35.9660 [1.000] -35.8972 [1.000] -35.8972 [1.000] 14.5986 [1.000] 14.5986 [1.000] +[kpt 33 10 2] 14.6764 [1.000] 14.6764 [1.000] 15.3384 [1.000] 15.3384 [1.000] 17.3211 [1.000] +[kpt 33 10 3] 17.3211 [1.000] 17.3399 [1.000] 17.3400 [1.000] 24.3491 [0.000] 24.3492 [0.000] +[kpt 33 10 4] 26.1868 [0.000] 26.1868 [0.000] 29.2979 [0.000] 29.2979 [0.000] ------------ SPIN DOWN -------------- -[kpt 33 30 0] -66.9976 [1.000] -66.9974 [1.000] -33.2533 [1.000] -33.2533 [1.000] -33.1538 [1.000] -[kpt 33 30 1] -33.1536 [1.000] -33.0768 [1.000] -33.0768 [1.000] 16.0884 [1.000] 16.0885 [1.000] -[kpt 33 30 2] 16.3279 [1.000] 16.3279 [1.000] 16.7277 [1.000] 16.7277 [1.000] 20.1542 [0.000] -[kpt 33 30 3] 20.1544 [0.000] 20.2211 [0.000] 20.2213 [0.000] 25.5184 [0.000] 25.5184 [0.000] -[kpt 33 30 4] 27.3286 [0.000] 27.3286 [0.000] 30.1233 [0.000] 30.1233 [0.000] +[kpt 33 10 0] -66.9954 [1.000] -66.9953 [1.000] -33.2512 [1.000] -33.2512 [1.000] -33.1517 [1.000] +[kpt 33 10 1] -33.1516 [1.000] -33.0748 [1.000] -33.0747 [1.000] 16.0910 [1.000] 16.0910 [1.000] +[kpt 33 10 2] 16.3303 [1.000] 16.3304 [1.000] 16.7304 [1.000] 16.7304 [1.000] 20.1559 [0.000] +[kpt 33 10 3] 20.1559 [0.000] 20.2227 [0.000] 20.2227 [0.000] 25.5212 [0.000] 25.5212 [0.000] +[kpt 33 10 4] 27.3313 [0.000] 27.3313 [0.000] 30.1263 [0.000] 30.1264 [0.000] @@ -7663,95 +3731,61 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 34]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 34 30 0] -69.9011 [1.000] -69.8997 [1.000] -35.9772 [1.000] -35.9772 [1.000] -35.9772 [1.000] -[kpt 34 30 1] -35.9758 [1.000] -35.9758 [1.000] -35.9758 [1.000] 14.8796 [1.000] 14.8796 [1.000] -[kpt 34 30 2] 14.8796 [1.000] 14.8805 [1.000] 14.8805 [1.000] 14.8805 [1.000] 17.3432 [1.000] -[kpt 34 30 3] 17.3432 [1.000] 17.3445 [1.000] 17.3445 [1.000] 26.7355 [0.000] 26.7355 [0.000] -[kpt 34 30 4] 26.7355 [0.000] 26.7357 [0.000] 26.7357 [0.000] 26.7357 [0.000] +[kpt 34 10 0] -69.8989 [1.000] -69.8988 [1.000] -35.9751 [1.000] -35.9751 [1.000] -35.9751 [1.000] +[kpt 34 10 1] -35.9751 [1.000] -35.9751 [1.000] -35.9750 [1.000] 14.8796 [1.000] 14.8796 [1.000] +[kpt 34 10 2] 14.8796 [1.000] 14.8796 [1.000] 14.8796 [1.000] 14.8796 [1.000] 17.3453 [1.000] +[kpt 34 10 3] 17.3453 [1.000] 17.3453 [1.000] 17.3453 [1.000] 26.7336 [0.000] 26.7337 [0.000] +[kpt 34 10 4] 26.7337 [0.000] 26.7337 [0.000] 26.7337 [0.000] 26.7337 [0.000] ------------ SPIN DOWN -------------- -[kpt 34 30 0] -66.9967 [1.000] -66.9965 [1.000] -33.1644 [1.000] -33.1644 [1.000] -33.1644 [1.000] -[kpt 34 30 1] -33.1642 [1.000] -33.1642 [1.000] -33.1642 [1.000] 16.4024 [1.000] 16.4024 [1.000] -[kpt 34 30 2] 16.4024 [1.000] 16.4026 [1.000] 16.4026 [1.000] 16.4026 [1.000] 20.2283 [0.000] -[kpt 34 30 3] 20.2283 [0.000] 20.2285 [0.000] 20.2285 [0.000] 27.7409 [0.000] 27.7409 [0.000] -[kpt 34 30 4] 27.7409 [0.000] 27.7409 [0.000] 27.7409 [0.000] 27.7410 [0.000] +[kpt 34 10 0] -66.9945 [1.000] -66.9945 [1.000] -33.1623 [1.000] -33.1623 [1.000] -33.1622 [1.000] +[kpt 34 10 1] -33.1622 [1.000] -33.1622 [1.000] -33.1622 [1.000] 16.4050 [1.000] 16.4050 [1.000] +[kpt 34 10 2] 16.4050 [1.000] 16.4051 [1.000] 16.4051 [1.000] 16.4051 [1.000] 20.2299 [0.000] +[kpt 34 10 3] 20.2299 [0.000] 20.2299 [0.000] 20.2299 [0.000] 27.7438 [0.000] 27.7438 [0.000] +[kpt 34 10 4] 27.7438 [0.000] 27.7438 [0.000] 27.7438 [0.000] 27.7439 [0.000] Total charge in supercell = 31.99997003 - quench: [md: 0/100 scf: 30/200 step time: 1.44 scf time: 46.77 secs RMS[dV]: 6.94e-05 ] + quench: [md: 0/100 scf: 10/200 step time: 1.70 scf time: 25.41 secs RMS[dV]: 7.67e-05 ] -average potential = 5.40e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps +average potential = 4.70e-17 +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 2 steps Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps - -FERMI ENERGY = 18.15667751 eV -@@ EIGENVALUE SUM = -15.943999 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.369547 Ha -@@ VXC = -35.187899 Ha -@@ EXC = -29.231971 Ha -@@ TOTAL ENERGY = -250.348410 Ha -@@ estimated error = 8.06e-09 Ha -@@ TOTAL MAGNETIZATION = 4.51360563 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.79427081 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 31/200 step time: 1.41 scf time: 48.18 secs RMS[dV]: 3.77e-05 ] - - -average potential = -8.10e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -FERMI ENERGY = 18.15675935 eV -@@ EIGENVALUE SUM = -15.943836 Ha +FERMI ENERGY = 18.15704655 eV +@@ EIGENVALUE SUM = -15.943333 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.369723 Ha -@@ VXC = -35.187943 Ha -@@ EXC = -29.232003 Ha -@@ TOTAL ENERGY = -250.348410 Ha -@@ estimated error = 1.38e-09 Ha -@@ TOTAL MAGNETIZATION = 4.51439469 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.79448785 Bohr mag/cell +@@ ELECTROSTATIC = -66.370243 Ha +@@ VXC = -35.188043 Ha +@@ EXC = -29.232075 Ha +@@ TOTAL ENERGY = -250.348399 Ha +@@ estimated error = 7.60e-09 Ha +@@ TOTAL MAGNETIZATION = 4.51728115 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.79463666 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 32/200 step time: 1.34 scf time: 49.52 secs RMS[dV]: 1.18e-05 ] + quench: [md: 0/100 scf: 11/200 step time: 2.24 scf time: 27.65 secs RMS[dV]: 4.44e-05 ] -average potential = -1.67e-17 +average potential = 4.33e-16 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps @@ -7771,26 +3805,61 @@ Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 18.15686870 eV -@@ EIGENVALUE SUM = -15.943707 Ha +FERMI ENERGY = 18.15729396 eV +@@ EIGENVALUE SUM = -15.942926 Ha +@@ ION_ION = -173.990792 Ha +@@ ELECTROSTATIC = -66.370675 Ha +@@ VXC = -35.188133 Ha +@@ EXC = -29.232139 Ha +@@ TOTAL ENERGY = -250.348399 Ha +@@ estimated error = 6.10e-10 Ha +@@ TOTAL MAGNETIZATION = 4.51841312 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.79492295 Bohr mag/cell +Charge density mixing: Broyden + quench: [md: 0/100 scf: 12/200 step time: 2.18 scf time: 29.83 secs RMS[dV]: 1.57e-05 ] + + +average potential = -1.20e-15 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps + +FERMI ENERGY = 18.15716697 eV +@@ EIGENVALUE SUM = -15.943185 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.369856 Ha -@@ VXC = -35.187957 Ha -@@ EXC = -29.232013 Ha -@@ TOTAL ENERGY = -250.348410 Ha -@@ estimated error = 3.50e-10 Ha -@@ TOTAL MAGNETIZATION = 4.51501834 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.79436127 Bohr mag/cell +@@ ELECTROSTATIC = -66.370398 Ha +@@ VXC = -35.188066 Ha +@@ EXC = -29.232091 Ha +@@ TOTAL ENERGY = -250.348399 Ha +@@ estimated error = 3.81e-09 Ha +@@ TOTAL MAGNETIZATION = 4.51727945 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.79463322 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 33/200 step time: 1.67 scf time: 51.19 secs RMS[dV]: 1.31e-05 ] + quench: [md: 0/100 scf: 13/200 step time: 1.65 scf time: 31.48 secs RMS[dV]: 1.78e-05 ] -average potential = 5.67e-16 +average potential = -1.26e-16 +Davidson converged in 3 steps +Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -Davidson converged in 4 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps @@ -7800,59 +3869,58 @@ Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -Davidson converged in 4 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 18.15693511 eV -@@ EIGENVALUE SUM = -15.943579 Ha +FERMI ENERGY = 18.15695517 eV +@@ EIGENVALUE SUM = -15.943594 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.369993 Ha -@@ VXC = -35.187988 Ha -@@ EXC = -29.232036 Ha -@@ TOTAL ENERGY = -250.348410 Ha -@@ estimated error = 4.72e-11 Ha -@@ TOTAL MAGNETIZATION = 4.51557335 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.79448156 Bohr mag/cell +@@ ELECTROSTATIC = -66.369961 Ha +@@ VXC = -35.187968 Ha +@@ EXC = -29.232021 Ha +@@ TOTAL ENERGY = -250.348399 Ha +@@ estimated error = 1.52e-09 Ha +@@ TOTAL MAGNETIZATION = 4.51554199 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.79428628 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 34/200 step time: 1.85 scf time: 53.04 secs RMS[dV]: 7.45e-06 ] + quench: [md: 0/100 scf: 14/200 step time: 2.20 scf time: 33.68 secs RMS[dV]: 2.39e-05 ] -average potential = -6.85e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps +average potential = -6.75e-16 +Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 3 steps Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 3 steps Davidson converged in 2 steps -Davidson converged in 7 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps +Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 18.15692656 eV -@@ EIGENVALUE SUM = -15.943665 Ha +FERMI ENERGY = 18.15695285 eV +@@ EIGENVALUE SUM = -15.943624 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.369897 Ha -@@ VXC = -35.187950 Ha -@@ EXC = -29.232007 Ha -@@ TOTAL ENERGY = -250.348410 Ha -@@ estimated error = 1.04e-10 Ha -@@ TOTAL MAGNETIZATION = 4.51519227 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.79416142 Bohr mag/cell +@@ ELECTROSTATIC = -66.369928 Ha +@@ VXC = -35.187956 Ha +@@ EXC = -29.232011 Ha +@@ TOTAL ENERGY = -250.348399 Ha +@@ estimated error = 3.73e-12 Ha +@@ TOTAL MAGNETIZATION = 4.51538691 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.79417945 Bohr mag/cell Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 4 files = 8.5 Mb -WriteData: writing took 0.1 seconds, writing speed 73.261 Mbps +WriteData: total size of each of the 4 files = 8.7 Mb +WriteData: writing took 0.1 seconds, writing speed 98.336 Mbps WriteRestart: writing took 0.1 seconds @@ -7861,19 +3929,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 35 0] -69.9831 [1.000] -69.8471 [1.000] -36.0706 [1.000] -36.0706 [1.000] -36.0706 [1.000] -[kpt 0 35 1] -35.7755 [1.000] -35.7755 [1.000] -35.7755 [1.000] 9.6658 [1.000] 13.3270 [1.000] -[kpt 0 35 2] 13.3270 [1.000] 15.8063 [1.000] 15.8063 [1.000] 15.8063 [1.000] 17.1169 [1.000] -[kpt 0 35 3] 17.1169 [1.000] 18.2328 [0.001] 18.2328 [0.001] 18.2328 [0.001] 27.9613 [0.000] -[kpt 0 35 4] 27.9613 [0.000] 27.9613 [0.000] 33.7771 [0.000] 33.7771 [0.000] +[kpt 0 15 0] -69.9830 [1.000] -69.8471 [1.000] -36.0706 [1.000] -36.0706 [1.000] -36.0706 [1.000] +[kpt 0 15 1] -35.7754 [1.000] -35.7754 [1.000] -35.7754 [1.000] 9.6657 [1.000] 13.3271 [1.000] +[kpt 0 15 2] 13.3271 [1.000] 15.8064 [1.000] 15.8064 [1.000] 15.8064 [1.000] 17.1170 [1.000] +[kpt 0 15 3] 17.1170 [1.000] 18.2329 [0.001] 18.2329 [0.001] 18.2329 [0.001] 27.9613 [0.000] +[kpt 0 15 4] 27.9613 [0.000] 27.9613 [0.000] 33.7771 [0.000] 33.7771 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 35 0] -67.0893 [1.000] -66.9397 [1.000] -33.2679 [1.000] -33.2679 [1.000] -33.2679 [1.000] -[kpt 0 35 1] -32.9390 [1.000] -32.9390 [1.000] -32.9390 [1.000] 9.8145 [1.000] 15.1425 [1.000] -[kpt 0 35 2] 15.1425 [1.000] 17.9339 [1.000] 17.9339 [1.000] 17.9339 [1.000] 19.9146 [0.000] -[kpt 0 35 3] 19.9146 [0.000] 20.6922 [0.000] 20.6922 [0.000] 20.6922 [0.000] 28.2530 [0.000] -[kpt 0 35 4] 28.2530 [0.000] 28.2530 [0.000] 34.8691 [0.000] 34.8691 [0.000] +[kpt 0 15 0] -67.0893 [1.000] -66.9396 [1.000] -33.2678 [1.000] -33.2678 [1.000] -33.2678 [1.000] +[kpt 0 15 1] -32.9390 [1.000] -32.9390 [1.000] -32.9390 [1.000] 9.8146 [1.000] 15.1425 [1.000] +[kpt 0 15 2] 15.1425 [1.000] 17.9340 [1.000] 17.9340 [1.000] 17.9340 [1.000] 19.9147 [0.000] +[kpt 0 15 3] 19.9147 [0.000] 20.6922 [0.000] 20.6922 [0.000] 20.6922 [0.000] 28.2530 [0.000] +[kpt 0 15 4] 28.2530 [0.000] 28.2530 [0.000] 34.8692 [0.000] 34.8692 [0.000] @@ -7883,19 +3951,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 35 0] -69.9772 [1.000] -69.8516 [1.000] -36.0688 [1.000] -36.0588 [1.000] -36.0588 [1.000] -[kpt 1 35 1] -35.7963 [1.000] -35.7861 [1.000] -35.7861 [1.000] 9.9883 [1.000] 13.4647 [1.000] -[kpt 1 35 2] 13.4653 [1.000] 15.8052 [1.000] 15.8052 [1.000] 15.8942 [1.000] 16.9707 [1.000] -[kpt 1 35 3] 17.1739 [1.000] 17.9703 [1.000] 17.9703 [1.000] 18.1360 [1.036] 26.0670 [0.000] -[kpt 1 35 4] 28.5654 [0.000] 28.5654 [0.000] 33.8640 [0.000] 34.9942 [0.000] +[kpt 1 15 0] -69.9771 [1.000] -69.8515 [1.000] -36.0687 [1.000] -36.0587 [1.000] -36.0587 [1.000] +[kpt 1 15 1] -35.7963 [1.000] -35.7860 [1.000] -35.7860 [1.000] 9.9882 [1.000] 13.4647 [1.000] +[kpt 1 15 2] 13.4654 [1.000] 15.8052 [1.000] 15.8052 [1.000] 15.8942 [1.000] 16.9708 [1.000] +[kpt 1 15 3] 17.1740 [1.000] 17.9703 [1.000] 17.9703 [1.000] 18.1361 [1.036] 26.0669 [0.000] +[kpt 1 15 4] 28.5653 [0.000] 28.5653 [0.000] 33.8640 [0.000] 34.9942 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 35 0] -67.0828 [1.000] -66.9445 [1.000] -33.2663 [1.000] -33.2546 [1.000] -33.2546 [1.000] -[kpt 1 35 1] -32.9628 [1.000] -32.9508 [1.000] -32.9508 [1.000] 10.1398 [1.000] 15.2487 [1.000] -[kpt 1 35 2] 15.3071 [1.000] 17.9192 [1.000] 17.9192 [1.000] 18.0325 [1.000] 19.7212 [0.000] -[kpt 1 35 3] 19.9868 [0.000] 20.3344 [0.000] 20.3344 [0.000] 20.5806 [0.000] 26.6518 [0.000] -[kpt 1 35 4] 28.9558 [0.000] 28.9558 [0.000] 34.9263 [0.000] 35.8664 [0.000] +[kpt 1 15 0] -67.0827 [1.000] -66.9445 [1.000] -33.2663 [1.000] -33.2546 [1.000] -33.2546 [1.000] +[kpt 1 15 1] -32.9627 [1.000] -32.9507 [1.000] -32.9507 [1.000] 10.1399 [1.000] 15.2487 [1.000] +[kpt 1 15 2] 15.3071 [1.000] 17.9192 [1.000] 17.9192 [1.000] 18.0325 [1.000] 19.7213 [0.000] +[kpt 1 15 3] 19.9869 [0.000] 20.3344 [0.000] 20.3344 [0.000] 20.5807 [0.000] 26.6519 [0.000] +[kpt 1 15 4] 28.9559 [0.000] 28.9559 [0.000] 34.9264 [0.000] 35.8665 [0.000] @@ -7905,19 +3973,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 2 35 0] -69.9607 [1.000] -69.8645 [1.000] -36.0595 [1.000] -36.0253 [1.000] -36.0253 [1.000] -[kpt 2 35 1] -35.8513 [1.000] -35.8165 [1.000] -35.8165 [1.000] 10.9070 [1.000] 13.7827 [1.000] -[kpt 2 35 2] 13.8608 [1.000] 15.8317 [1.000] 15.8317 [1.000] 16.1463 [1.000] 16.5525 [1.000] -[kpt 2 35 3] 17.3357 [1.000] 17.3703 [1.000] 17.3703 [1.000] 17.8622 [1.000] 22.9535 [0.000] -[kpt 2 35 4] 30.1765 [0.000] 30.1765 [0.000] 34.1440 [0.000] 35.9934 [0.000] +[kpt 2 15 0] -69.9606 [1.000] -69.8645 [1.000] -36.0594 [1.000] -36.0252 [1.000] -36.0252 [1.000] +[kpt 2 15 1] -35.8513 [1.000] -35.8165 [1.000] -35.8165 [1.000] 10.9070 [1.000] 13.7827 [1.000] +[kpt 2 15 2] 13.8608 [1.000] 15.8317 [1.000] 15.8317 [1.000] 16.1463 [1.000] 16.5526 [1.000] +[kpt 2 15 3] 17.3358 [1.000] 17.3703 [1.000] 17.3703 [1.000] 17.8622 [1.000] 22.9535 [0.000] +[kpt 2 15 4] 30.1765 [0.000] 30.1765 [0.000] 34.1440 [0.000] 35.9934 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 35 0] -67.0646 [1.000] -66.9587 [1.000] -33.2572 [1.000] -33.2172 [1.000] -33.2172 [1.000] -[kpt 2 35 1] -33.0254 [1.000] -32.9846 [1.000] -32.9846 [1.000] 11.0753 [1.000] 15.4106 [1.000] -[kpt 2 35 2] 15.7839 [1.000] 17.9142 [1.000] 17.9142 [1.000] 18.3158 [0.000] 19.1715 [0.000] -[kpt 2 35 3] 19.5757 [0.000] 19.5757 [0.000] 20.1730 [0.000] 20.2659 [0.000] 23.9700 [0.000] -[kpt 2 35 4] 30.7354 [0.000] 30.7354 [0.000] 35.1174 [0.000] 36.6975 [0.000] +[kpt 2 15 0] -67.0645 [1.000] -66.9587 [1.000] -33.2571 [1.000] -33.2172 [1.000] -33.2172 [1.000] +[kpt 2 15 1] -33.0253 [1.000] -32.9845 [1.000] -32.9845 [1.000] 11.0754 [1.000] 15.4107 [1.000] +[kpt 2 15 2] 15.7840 [1.000] 17.9143 [1.000] 17.9143 [1.000] 18.3159 [0.000] 19.1715 [0.000] +[kpt 2 15 3] 19.5757 [0.000] 19.5757 [0.000] 20.1731 [0.000] 20.2659 [0.000] 23.9701 [0.000] +[kpt 2 15 4] 30.7354 [0.000] 30.7354 [0.000] 35.1175 [0.000] 36.6976 [0.000] @@ -7927,19 +3995,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 3 35 0] -69.9368 [1.000] -69.8848 [1.000] -36.0344 [1.000] -35.9759 [1.000] -35.9759 [1.000] -[kpt 3 35 1] -35.9219 [1.000] -35.8629 [1.000] -35.8629 [1.000] 12.2340 [1.000] 13.9621 [1.000] -[kpt 3 35 2] 14.4640 [1.000] 15.9252 [1.000] 15.9566 [1.000] 15.9566 [1.000] 16.5290 [1.000] -[kpt 3 35 3] 16.7377 [1.000] 16.7377 [1.000] 17.4577 [1.000] 17.6376 [1.000] 20.1938 [0.000] -[kpt 3 35 4] 32.4475 [0.000] 32.4475 [0.000] 34.6742 [0.000] 36.6949 [0.000] +[kpt 3 15 0] -69.9368 [1.000] -69.8848 [1.000] -36.0344 [1.000] -35.9759 [1.000] -35.9759 [1.000] +[kpt 3 15 1] -35.9219 [1.000] -35.8629 [1.000] -35.8629 [1.000] 12.2339 [1.000] 13.9621 [1.000] +[kpt 3 15 2] 14.4640 [1.000] 15.9252 [1.000] 15.9566 [1.000] 15.9566 [1.000] 16.5290 [1.000] +[kpt 3 15 3] 16.7377 [1.000] 16.7377 [1.000] 17.4577 [1.000] 17.6376 [1.000] 20.1938 [0.000] +[kpt 3 15 4] 32.4474 [0.000] 32.4474 [0.000] 34.6742 [0.000] 36.6948 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 35 0] -67.0383 [1.000] -66.9810 [1.000] -33.2305 [1.000] -33.1621 [1.000] -33.1621 [1.000] -[kpt 3 35 1] -33.1053 [1.000] -33.0362 [1.000] -33.0362 [1.000] 12.4826 [1.000] 15.1487 [1.000] -[kpt 3 35 2] 16.5201 [1.000] 18.0113 [1.000] 18.0113 [1.000] 18.3579 [0.000] 18.7474 [0.000] -[kpt 3 35 3] 18.8360 [0.000] 18.8360 [0.000] 19.8027 [0.000] 20.4207 [0.000] 21.8624 [0.000] -[kpt 3 35 4] 33.1241 [0.000] 33.1241 [0.000] 35.5008 [0.000] 37.2394 [0.000] +[kpt 3 15 0] -67.0382 [1.000] -66.9809 [1.000] -33.2305 [1.000] -33.1620 [1.000] -33.1620 [1.000] +[kpt 3 15 1] -33.1053 [1.000] -33.0361 [1.000] -33.0361 [1.000] 12.4827 [1.000] 15.1488 [1.000] +[kpt 3 15 2] 16.5201 [1.000] 18.0114 [1.000] 18.0114 [1.000] 18.3580 [0.000] 18.7475 [0.000] +[kpt 3 15 3] 18.8360 [0.000] 18.8360 [0.000] 19.8027 [0.000] 20.4208 [0.000] 21.8624 [0.000] +[kpt 3 15 4] 33.1241 [0.000] 33.1241 [0.000] 35.5009 [0.000] 37.2395 [0.000] @@ -7949,19 +4017,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 4 35 0] -69.9101 [1.000] -69.9101 [1.000] -35.9875 [1.000] -35.9875 [1.000] -35.9188 [1.000] -[kpt 4 35 1] -35.9188 [1.000] -35.9188 [1.000] -35.9188 [1.000] 13.4785 [1.000] 13.4786 [1.000] -[kpt 4 35 2] 15.1893 [1.000] 15.1893 [1.000] 16.2493 [1.000] 16.2493 [1.000] 16.2493 [1.000] -[kpt 4 35 3] 16.2493 [1.000] 16.9888 [1.000] 16.9889 [1.000] 18.3950 [0.000] 18.3951 [0.000] -[kpt 4 35 4] 35.1182 [0.000] 35.1182 [0.000] 35.1183 [0.000] 35.1183 [0.000] +[kpt 4 15 0] -69.9100 [1.000] -69.9100 [1.000] -35.9875 [1.000] -35.9875 [1.000] -35.9187 [1.000] +[kpt 4 15 1] -35.9187 [1.000] -35.9187 [1.000] -35.9187 [1.000] 13.4785 [1.000] 13.4785 [1.000] +[kpt 4 15 2] 15.1893 [1.000] 15.1893 [1.000] 16.2493 [1.000] 16.2493 [1.000] 16.2494 [1.000] +[kpt 4 15 3] 16.2494 [1.000] 16.9889 [1.000] 16.9889 [1.000] 18.3950 [0.000] 18.3951 [0.000] +[kpt 4 15 4] 35.1182 [0.000] 35.1182 [0.000] 35.1182 [0.000] 35.1182 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 35 0] -67.0088 [1.000] -67.0088 [1.000] -33.1789 [1.000] -33.1789 [1.000] -33.0984 [1.000] -[kpt 4 35 1] -33.0984 [1.000] -33.0984 [1.000] -33.0984 [1.000] 14.0430 [1.000] 14.0430 [1.000] -[kpt 4 35 2] 17.4223 [1.000] 17.4223 [1.000] 18.3027 [0.000] 18.3027 [0.000] 18.3027 [0.000] -[kpt 4 35 3] 18.3027 [0.000] 19.2685 [0.000] 19.2685 [0.000] 20.8211 [0.000] 20.8212 [0.000] -[kpt 4 35 4] 35.8372 [0.000] 35.8372 [0.000] 35.8372 [0.000] 35.8372 [0.000] +[kpt 4 15 0] -67.0087 [1.000] -67.0087 [1.000] -33.1788 [1.000] -33.1788 [1.000] -33.0983 [1.000] +[kpt 4 15 1] -33.0983 [1.000] -33.0983 [1.000] -33.0983 [1.000] 14.0431 [1.000] 14.0431 [1.000] +[kpt 4 15 2] 17.4223 [1.000] 17.4223 [1.000] 18.3027 [0.000] 18.3027 [0.000] 18.3028 [0.000] +[kpt 4 15 3] 18.3028 [0.000] 19.2685 [0.000] 19.2685 [0.000] 20.8212 [0.000] 20.8212 [0.000] +[kpt 4 15 4] 35.8372 [0.000] 35.8372 [0.000] 35.8373 [0.000] 35.8373 [0.000] @@ -7971,19 +4039,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 5 35 0] -69.9717 [1.000] -69.8556 [1.000] -36.0875 [1.000] -36.0477 [1.000] -36.0280 [1.000] -[kpt 5 35 1] -35.8365 [1.000] -35.7958 [1.000] -35.7754 [1.000] 10.3013 [1.000] 13.5810 [1.000] -[kpt 5 35 2] 13.6157 [1.000] 15.6371 [1.000] 15.7780 [1.000] 16.1458 [1.000] 16.9741 [1.000] -[kpt 5 35 3] 17.1319 [1.000] 17.5336 [1.000] 17.7140 [1.000] 18.2720 [0.000] 26.1729 [0.000] -[kpt 5 35 4] 27.0133 [0.000] 29.1120 [0.000] 34.4657 [0.000] 36.1202 [0.000] +[kpt 5 15 0] -69.9716 [1.000] -69.8556 [1.000] -36.0874 [1.000] -36.0477 [1.000] -36.0279 [1.000] +[kpt 5 15 1] -35.8365 [1.000] -35.7958 [1.000] -35.7754 [1.000] 10.3013 [1.000] 13.5810 [1.000] +[kpt 5 15 2] 13.6157 [1.000] 15.6371 [1.000] 15.7780 [1.000] 16.1458 [1.000] 16.9741 [1.000] +[kpt 5 15 3] 17.1319 [1.000] 17.5336 [1.000] 17.7140 [1.000] 18.2721 [0.000] 26.1729 [0.000] +[kpt 5 15 4] 27.0132 [0.000] 29.1119 [0.000] 34.4657 [0.000] 36.1201 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 35 0] -67.0767 [1.000] -66.9489 [1.000] -33.2873 [1.000] -33.2423 [1.000] -33.2206 [1.000] -[kpt 5 35 1] -33.0079 [1.000] -32.9616 [1.000] -32.9390 [1.000] 10.4572 [1.000] 15.4038 [1.000] -[kpt 5 35 2] 15.4130 [1.000] 17.7241 [1.000] 17.8718 [1.000] 18.3100 [0.000] 19.7165 [0.000] -[kpt 5 35 3] 19.8058 [0.000] 19.9319 [0.000] 19.9896 [0.000] 20.7369 [0.000] 26.8442 [0.000] -[kpt 5 35 4] 27.6908 [0.000] 29.5634 [0.000] 35.4006 [0.000] 36.8407 [0.000] +[kpt 5 15 0] -67.0766 [1.000] -66.9489 [1.000] -33.2873 [1.000] -33.2422 [1.000] -33.2205 [1.000] +[kpt 5 15 1] -33.0079 [1.000] -32.9615 [1.000] -32.9390 [1.000] 10.4573 [1.000] 15.4039 [1.000] +[kpt 5 15 2] 15.4130 [1.000] 17.7241 [1.000] 17.8718 [1.000] 18.3101 [0.000] 19.7165 [0.000] +[kpt 5 15 3] 19.8059 [0.000] 19.9319 [0.000] 19.9897 [0.000] 20.7370 [0.000] 26.8443 [0.000] +[kpt 5 15 4] 27.6909 [0.000] 29.5635 [0.000] 35.4007 [0.000] 36.8408 [0.000] @@ -7993,19 +4061,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 6 35 0] -69.9563 [1.000] -69.8674 [1.000] -36.0950 [1.000] -36.0166 [1.000] -35.9822 [1.000] -[kpt 6 35 1] -35.9036 [1.000] -35.8238 [1.000] -35.7886 [1.000] 11.1849 [1.000] 13.8686 [1.000] -[kpt 6 35 2] 14.0032 [1.000] 15.5343 [1.000] 15.7321 [1.000] 16.5156 [1.000] 16.7205 [1.000] -[kpt 6 35 3] 16.8784 [1.000] 17.1653 [1.000] 17.2740 [1.000] 18.1712 [0.047] 23.3045 [0.000] -[kpt 6 35 4] 28.0646 [0.000] 30.6091 [0.000] 34.8567 [0.000] 36.7886 [0.000] +[kpt 6 15 0] -69.9562 [1.000] -69.8674 [1.000] -36.0950 [1.000] -36.0166 [1.000] -35.9822 [1.000] +[kpt 6 15 1] -35.9036 [1.000] -35.8237 [1.000] -35.7885 [1.000] 11.1848 [1.000] 13.8686 [1.000] +[kpt 6 15 2] 14.0032 [1.000] 15.5343 [1.000] 15.7321 [1.000] 16.5156 [1.000] 16.7206 [1.000] +[kpt 6 15 3] 16.8784 [1.000] 17.1653 [1.000] 17.2740 [1.000] 18.1713 [0.047] 23.3045 [0.000] +[kpt 6 15 4] 28.0646 [0.000] 30.6090 [0.000] 34.8567 [0.000] 36.7886 [0.000] ------------ SPIN DOWN -------------- -[kpt 6 35 0] -67.0597 [1.000] -66.9619 [1.000] -33.2967 [1.000] -33.2075 [1.000] -33.1698 [1.000] -[kpt 6 35 1] -33.0837 [1.000] -32.9926 [1.000] -32.9538 [1.000] 11.3664 [1.000] 15.5586 [1.000] -[kpt 6 35 2] 15.8503 [1.000] 17.5840 [1.000] 17.7756 [1.000] 18.7212 [0.000] 19.0231 [0.000] -[kpt 6 35 3] 19.3281 [0.000] 19.3553 [0.000] 20.0985 [0.000] 20.6142 [0.000] 24.3566 [0.000] -[kpt 6 35 4] 28.8927 [0.000] 31.1798 [0.000] 35.6756 [0.000] 37.2565 [0.000] +[kpt 6 15 0] -67.0596 [1.000] -66.9618 [1.000] -33.2966 [1.000] -33.2075 [1.000] -33.1697 [1.000] +[kpt 6 15 1] -33.0836 [1.000] -32.9925 [1.000] -32.9537 [1.000] 11.3665 [1.000] 15.5586 [1.000] +[kpt 6 15 2] 15.8504 [1.000] 17.5840 [1.000] 17.7756 [1.000] 18.7212 [0.000] 19.0232 [0.000] +[kpt 6 15 3] 19.3282 [0.000] 19.3553 [0.000] 20.0986 [0.000] 20.6143 [0.000] 24.3567 [0.000] +[kpt 6 15 4] 28.8927 [0.000] 31.1798 [0.000] 35.6757 [0.000] 37.2566 [0.000] @@ -8015,19 +4083,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 7 35 0] -69.9341 [1.000] -69.8860 [1.000] -36.0811 [1.000] -35.9777 [1.000] -35.9708 [1.000] -[kpt 7 35 1] -35.9287 [1.000] -35.8664 [1.000] -35.8237 [1.000] 12.4288 [1.000] 14.0205 [1.000] -[kpt 7 35 2] 14.5384 [1.000] 15.5779 [1.000] 15.6023 [1.000] 16.2633 [1.000] 16.4566 [1.000] -[kpt 7 35 3] 16.7014 [1.000] 16.9536 [1.000] 17.5920 [1.000] 17.8554 [1.000] 20.4684 [0.000] -[kpt 7 35 4] 29.8796 [0.000] 32.7807 [0.000] 34.2765 [0.000] 35.4461 [0.000] +[kpt 7 15 0] -69.9341 [1.000] -69.8860 [1.000] -36.0810 [1.000] -35.9777 [1.000] -35.9708 [1.000] +[kpt 7 15 1] -35.9286 [1.000] -35.8664 [1.000] -35.8237 [1.000] 12.4288 [1.000] 14.0205 [1.000] +[kpt 7 15 2] 14.5384 [1.000] 15.5779 [1.000] 15.6023 [1.000] 16.2633 [1.000] 16.4567 [1.000] +[kpt 7 15 3] 16.7014 [1.000] 16.9536 [1.000] 17.5920 [1.000] 17.8554 [1.000] 20.4684 [0.000] +[kpt 7 15 4] 29.8796 [0.000] 32.7806 [0.000] 34.2764 [0.000] 35.4461 [0.000] ------------ SPIN DOWN -------------- -[kpt 7 35 0] -67.0352 [1.000] -66.9823 [1.000] -33.2821 [1.000] -33.1672 [1.000] -33.1564 [1.000] -[kpt 7 35 1] -33.1102 [1.000] -33.0400 [1.000] -32.9932 [1.000] 12.7204 [1.000] 15.2692 [1.000] -[kpt 7 35 2] 16.4981 [1.000] 17.6002 [1.000] 17.6345 [1.000] 18.3214 [0.000] 18.8660 [0.000] -[kpt 7 35 3] 18.8670 [0.000] 19.2120 [0.000] 20.2428 [0.000] 20.3674 [0.000] 22.0899 [0.000] -[kpt 7 35 4] 30.7643 [0.000] 33.4481 [0.000] 34.9646 [0.000] 36.1001 [0.000] +[kpt 7 15 0] -67.0352 [1.000] -66.9822 [1.000] -33.2821 [1.000] -33.1672 [1.000] -33.1563 [1.000] +[kpt 7 15 1] -33.1101 [1.000] -33.0400 [1.000] -32.9931 [1.000] 12.7204 [1.000] 15.2693 [1.000] +[kpt 7 15 2] 16.4982 [1.000] 17.6003 [1.000] 17.6345 [1.000] 18.3215 [0.000] 18.8660 [0.000] +[kpt 7 15 3] 18.8671 [0.000] 19.2120 [0.000] 20.2428 [0.000] 20.3674 [0.000] 22.0900 [0.000] +[kpt 7 15 4] 30.7644 [0.000] 33.4482 [0.000] 34.9647 [0.000] 36.1002 [0.000] @@ -8037,19 +4105,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 8 35 0] -69.9093 [1.000] -69.9093 [1.000] -36.0410 [1.000] -36.0410 [1.000] -35.9180 [1.000] -[kpt 8 35 1] -35.9179 [1.000] -35.8732 [1.000] -35.8732 [1.000] 13.5535 [1.000] 13.5536 [1.000] -[kpt 8 35 2] 15.1409 [1.000] 15.1409 [1.000] 15.8154 [1.000] 15.8154 [1.000] 16.4941 [1.000] -[kpt 8 35 3] 16.4941 [1.000] 17.4214 [1.000] 17.4214 [1.000] 18.4802 [0.000] 18.4803 [0.000] -[kpt 8 35 4] 31.9730 [0.000] 31.9730 [0.000] 35.3920 [0.000] 35.3921 [0.000] +[kpt 8 15 0] -69.9093 [1.000] -69.9093 [1.000] -36.0410 [1.000] -36.0409 [1.000] -35.9179 [1.000] +[kpt 8 15 1] -35.9179 [1.000] -35.8732 [1.000] -35.8732 [1.000] 13.5535 [1.000] 13.5536 [1.000] +[kpt 8 15 2] 15.1409 [1.000] 15.1409 [1.000] 15.8154 [1.000] 15.8154 [1.000] 16.4941 [1.000] +[kpt 8 15 3] 16.4941 [1.000] 17.4214 [1.000] 17.4214 [1.000] 18.4802 [0.000] 18.4803 [0.000] +[kpt 8 15 4] 31.9729 [0.000] 31.9730 [0.000] 35.3920 [0.000] 35.3920 [0.000] ------------ SPIN DOWN -------------- -[kpt 8 35 0] -67.0079 [1.000] -67.0079 [1.000] -33.2380 [1.000] -33.2380 [1.000] -33.0974 [1.000] -[kpt 8 35 1] -33.0974 [1.000] -33.0484 [1.000] -33.0484 [1.000] 14.2011 [1.000] 14.2012 [1.000] -[kpt 8 35 2] 17.1951 [1.000] 17.1951 [1.000] 17.8358 [1.000] 17.8358 [1.000] 18.6987 [0.000] -[kpt 8 35 3] 18.6988 [0.000] 19.7428 [0.000] 19.7428 [0.000] 20.8425 [0.000] 20.8426 [0.000] -[kpt 8 35 4] 32.8071 [0.000] 32.8071 [0.000] 36.1013 [0.000] 36.1014 [0.000] +[kpt 8 15 0] -67.0079 [1.000] -67.0079 [1.000] -33.2380 [1.000] -33.2380 [1.000] -33.0973 [1.000] +[kpt 8 15 1] -33.0973 [1.000] -33.0483 [1.000] -33.0483 [1.000] 14.2012 [1.000] 14.2012 [1.000] +[kpt 8 15 2] 17.1952 [1.000] 17.1952 [1.000] 17.8359 [1.000] 17.8359 [1.000] 18.6988 [0.000] +[kpt 8 15 3] 18.6988 [0.000] 19.7429 [0.000] 19.7429 [0.000] 20.8426 [0.000] 20.8427 [0.000] +[kpt 8 15 4] 32.8071 [0.000] 32.8072 [0.000] 36.1014 [0.000] 36.1015 [0.000] @@ -8059,19 +4127,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 9 35 0] -69.9440 [1.000] -69.8760 [1.000] -36.1280 [1.000] -35.9923 [1.000] -35.9823 [1.000] -[kpt 9 35 1] -35.9241 [1.000] -35.8446 [1.000] -35.7753 [1.000] 11.9286 [1.000] 13.9391 [1.000] -[kpt 9 35 2] 14.4781 [1.000] 15.2444 [1.000] 15.6846 [1.000] 16.1908 [1.000] 16.8181 [1.000] -[kpt 9 35 3] 16.9306 [1.000] 17.0314 [1.000] 17.1858 [1.000] 18.3674 [0.000] 23.2730 [0.000] -[kpt 9 35 4] 25.9702 [0.000] 31.8504 [0.000] 33.8371 [0.000] 35.1828 [0.000] +[kpt 9 15 0] -69.9440 [1.000] -69.8760 [1.000] -36.1280 [1.000] -35.9922 [1.000] -35.9823 [1.000] +[kpt 9 15 1] -35.9241 [1.000] -35.8446 [1.000] -35.7753 [1.000] 11.9285 [1.000] 13.9391 [1.000] +[kpt 9 15 2] 14.4781 [1.000] 15.2444 [1.000] 15.6846 [1.000] 16.1908 [1.000] 16.8181 [1.000] +[kpt 9 15 3] 16.9306 [1.000] 17.0314 [1.000] 17.1858 [1.000] 18.3674 [0.000] 23.2730 [0.000] +[kpt 9 15 4] 25.9702 [0.000] 31.8504 [0.000] 33.8371 [0.000] 35.1827 [0.000] ------------ SPIN DOWN -------------- -[kpt 9 35 0] -67.0461 [1.000] -66.9713 [1.000] -33.3342 [1.000] -33.1803 [1.000] -33.1723 [1.000] -[kpt 9 35 1] -33.1052 [1.000] -33.0157 [1.000] -32.9391 [1.000] 12.1820 [1.000] 15.6602 [1.000] -[kpt 9 35 2] 16.1893 [1.000] 17.2431 [1.000] 17.5712 [1.000] 18.2388 [0.000] 18.9970 [0.000] -[kpt 9 35 3] 19.3020 [0.000] 19.5826 [0.000] 20.0024 [0.000] 20.8460 [0.000] 24.3298 [0.000] -[kpt 9 35 4] 27.1493 [0.000] 32.4557 [0.000] 34.5344 [0.000] 35.8554 [0.000] +[kpt 9 15 0] -67.0461 [1.000] -66.9712 [1.000] -33.3342 [1.000] -33.1802 [1.000] -33.1722 [1.000] +[kpt 9 15 1] -33.1052 [1.000] -33.0157 [1.000] -32.9391 [1.000] 12.1821 [1.000] 15.6603 [1.000] +[kpt 9 15 2] 16.1894 [1.000] 17.2431 [1.000] 17.5712 [1.000] 18.2389 [0.000] 18.9971 [0.000] +[kpt 9 15 3] 19.3021 [0.000] 19.5827 [0.000] 20.0025 [0.000] 20.8460 [0.000] 24.3299 [0.000] +[kpt 9 15 4] 27.1494 [0.000] 32.4558 [0.000] 34.5345 [0.000] 35.8554 [0.000] @@ -8081,19 +4149,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 10 35 0] -69.9266 [1.000] -69.8898 [1.000] -36.1364 [1.000] -36.0579 [1.000] -35.9567 [1.000] -[kpt 10 35 1] -35.8768 [1.000] -35.8682 [1.000] -35.7875 [1.000] 12.8307 [1.000] 13.8533 [1.000] -[kpt 10 35 2] 15.0706 [1.000] 15.1326 [1.000] 15.6150 [1.000] 15.7927 [1.000] 16.7183 [1.000] -[kpt 10 35 3] 16.9153 [1.000] 17.4534 [1.000] 17.5400 [1.000] 18.2854 [0.000] 20.9434 [0.000] -[kpt 10 35 4] 26.9090 [0.000] 31.1228 [0.000] 33.7606 [0.000] 35.6145 [0.000] +[kpt 10 15 0] -69.9266 [1.000] -69.8897 [1.000] -36.1364 [1.000] -36.0579 [1.000] -35.9566 [1.000] +[kpt 10 15 1] -35.8767 [1.000] -35.8682 [1.000] -35.7874 [1.000] 12.8306 [1.000] 13.8533 [1.000] +[kpt 10 15 2] 15.0706 [1.000] 15.1326 [1.000] 15.6150 [1.000] 15.7927 [1.000] 16.7184 [1.000] +[kpt 10 15 3] 16.9153 [1.000] 17.4534 [1.000] 17.5400 [1.000] 18.2855 [0.000] 20.9433 [0.000] +[kpt 10 15 4] 26.9090 [0.000] 31.1228 [0.000] 33.7605 [0.000] 35.6144 [0.000] ------------ SPIN DOWN -------------- -[kpt 10 35 0] -67.0269 [1.000] -66.9864 [1.000] -33.3445 [1.000] -33.2572 [1.000] -33.1405 [1.000] -[kpt 10 35 1] -33.0514 [1.000] -33.0430 [1.000] -32.9529 [1.000] 13.3307 [1.000] 15.2963 [1.000] -[kpt 10 35 2] 16.7624 [1.000] 17.0959 [1.000] 17.4554 [1.000] 17.5973 [1.000] 19.0396 [0.000] -[kpt 10 35 3] 19.4439 [0.000] 19.8799 [0.000] 20.2213 [0.000] 20.7460 [0.000] 22.4004 [0.000] -[kpt 10 35 4] 28.0834 [0.000] 32.0067 [0.000] 34.4104 [0.000] 36.0972 [0.000] +[kpt 10 15 0] -67.0269 [1.000] -66.9863 [1.000] -33.3444 [1.000] -33.2572 [1.000] -33.1404 [1.000] +[kpt 10 15 1] -33.0513 [1.000] -33.0429 [1.000] -32.9528 [1.000] 13.3308 [1.000] 15.2964 [1.000] +[kpt 10 15 2] 16.7625 [1.000] 17.0960 [1.000] 17.4555 [1.000] 17.5973 [1.000] 19.0396 [0.000] +[kpt 10 15 3] 19.4440 [0.000] 19.8800 [0.000] 20.2213 [0.000] 20.7461 [0.000] 22.4005 [0.000] +[kpt 10 15 4] 28.0835 [0.000] 32.0067 [0.000] 34.4105 [0.000] 36.0973 [0.000] @@ -8103,19 +4171,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 11 35 0] -69.9074 [1.000] -69.9074 [1.000] -36.1128 [1.000] -36.1127 [1.000] -35.9160 [1.000] -[kpt 11 35 1] -35.9160 [1.000] -35.8205 [1.000] -35.8205 [1.000] 13.4997 [1.000] 13.4998 [1.000] -[kpt 11 35 2] 15.2510 [1.000] 15.2511 [1.000] 15.5822 [1.000] 15.5822 [1.000] 16.8595 [1.000] -[kpt 11 35 3] 16.8595 [1.000] 17.9822 [1.000] 17.9822 [1.000] 18.6757 [0.000] 18.6758 [0.000] -[kpt 11 35 4] 28.7936 [0.000] 28.7936 [0.000] 36.1796 [0.000] 36.1799 [0.000] +[kpt 11 15 0] -69.9074 [1.000] -69.9074 [1.000] -36.1127 [1.000] -36.1127 [1.000] -35.9160 [1.000] +[kpt 11 15 1] -35.9160 [1.000] -35.8205 [1.000] -35.8205 [1.000] 13.4997 [1.000] 13.4998 [1.000] +[kpt 11 15 2] 15.2511 [1.000] 15.2511 [1.000] 15.5822 [1.000] 15.5822 [1.000] 16.8595 [1.000] +[kpt 11 15 3] 16.8595 [1.000] 17.9822 [1.000] 17.9822 [1.000] 18.6757 [0.000] 18.6758 [0.000] +[kpt 11 15 4] 28.7935 [0.000] 28.7936 [0.000] 36.1795 [0.000] 36.4085 [0.000] ------------ SPIN DOWN -------------- -[kpt 11 35 0] -67.0058 [1.000] -67.0058 [1.000] -33.3186 [1.000] -33.3186 [1.000] -33.0951 [1.000] -[kpt 11 35 1] -33.0950 [1.000] -32.9898 [1.000] -32.9898 [1.000] 14.4754 [1.000] 14.4754 [1.000] -[kpt 11 35 2] 17.2063 [1.000] 17.2063 [1.000] 17.2452 [1.000] 17.2452 [1.000] 19.2747 [0.000] -[kpt 11 35 3] 19.2747 [0.000] 20.3895 [0.000] 20.3895 [0.000] 20.8398 [0.000] 20.8399 [0.000] -[kpt 11 35 4] 29.8424 [0.000] 29.8424 [0.000] 36.6898 [0.000] 36.8621 [0.000] +[kpt 11 15 0] -67.0057 [1.000] -67.0057 [1.000] -33.3185 [1.000] -33.3185 [1.000] -33.0950 [1.000] +[kpt 11 15 1] -33.0950 [1.000] -32.9898 [1.000] -32.9898 [1.000] 14.4754 [1.000] 14.4755 [1.000] +[kpt 11 15 2] 17.2063 [1.000] 17.2063 [1.000] 17.2453 [1.000] 17.2453 [1.000] 19.2747 [0.000] +[kpt 11 15 3] 19.2747 [0.000] 20.3895 [0.000] 20.3895 [0.000] 20.8399 [0.000] 20.8399 [0.000] +[kpt 11 15 4] 29.8424 [0.000] 29.8425 [0.000] 36.6899 [0.000] 36.6899 [0.000] @@ -8125,19 +4193,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 12 35 0] -69.9163 [1.000] -69.8964 [1.000] -36.1684 [1.000] -36.1261 [1.000] -35.9365 [1.000] -[kpt 12 35 1] -35.8932 [1.000] -35.8190 [1.000] -35.7752 [1.000] 13.1077 [1.000] 13.5492 [1.000] -[kpt 12 35 2] 14.8720 [1.000] 15.1179 [1.000] 15.8823 [1.000] 16.7315 [1.000] 16.8759 [1.000] -[kpt 12 35 3] 17.1975 [1.000] 17.2664 [1.000] 18.0387 [1.000] 18.4638 [0.000] 20.5149 [0.000] -[kpt 12 35 4] 25.5483 [0.000] 28.4220 [0.000] 35.3219 [0.000] 35.8208 [0.000] +[kpt 12 15 0] -69.9163 [1.000] -69.8963 [1.000] -36.1684 [1.000] -36.1261 [1.000] -35.9364 [1.000] +[kpt 12 15 1] -35.8932 [1.000] -35.8190 [1.000] -35.7751 [1.000] 13.1077 [1.000] 13.5491 [1.000] +[kpt 12 15 2] 14.8720 [1.000] 15.1179 [1.000] 15.8823 [1.000] 16.7314 [1.000] 16.8759 [1.000] +[kpt 12 15 3] 17.1975 [1.000] 17.2664 [1.000] 18.0387 [1.000] 18.4638 [0.000] 20.5149 [0.000] +[kpt 12 15 4] 25.5483 [0.000] 28.4220 [0.000] 35.3219 [0.000] 35.8207 [0.000] ------------ SPIN DOWN -------------- -[kpt 12 35 0] -67.0155 [1.000] -66.9935 [1.000] -33.3809 [1.000] -33.3339 [1.000] -33.1178 [1.000] -[kpt 12 35 1] -33.0695 [1.000] -32.9882 [1.000] -32.9392 [1.000] 14.0209 [1.000] 14.9802 [1.000] -[kpt 12 35 2] 16.7937 [1.000] 17.0469 [1.000] 17.4716 [1.000] 17.7552 [1.000] 19.3633 [0.000] -[kpt 12 35 3] 19.7340 [0.000] 20.1173 [0.000] 20.4563 [0.000] 20.9563 [0.000] 21.8432 [0.000] -[kpt 12 35 4] 26.9931 [0.000] 29.5236 [0.000] 35.9614 [0.000] 36.0913 [0.000] +[kpt 12 15 0] -67.0154 [1.000] -66.9935 [1.000] -33.3808 [1.000] -33.3339 [1.000] -33.1177 [1.000] +[kpt 12 15 1] -33.0695 [1.000] -32.9882 [1.000] -32.9392 [1.000] 14.0210 [1.000] 14.9802 [1.000] +[kpt 12 15 2] 16.7938 [1.000] 17.0470 [1.000] 17.4716 [1.000] 17.7552 [1.000] 19.3633 [0.000] +[kpt 12 15 3] 19.7341 [0.000] 20.1173 [0.000] 20.4564 [0.000] 20.9564 [0.000] 21.8432 [0.000] +[kpt 12 15 4] 26.9932 [0.000] 29.5237 [0.000] 35.9615 [0.000] 36.0914 [0.000] @@ -8147,19 +4215,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 13 35 0] -69.9056 [1.000] -69.9055 [1.000] -36.1657 [1.000] -36.1656 [1.000] -35.9141 [1.000] -[kpt 13 35 1] -35.9140 [1.000] -35.7867 [1.000] -35.7866 [1.000] 13.2966 [1.000] 13.2966 [1.000] -[kpt 13 35 2] 14.8609 [1.000] 14.8609 [1.000] 16.5968 [1.000] 16.5968 [1.000] 17.0910 [1.000] -[kpt 13 35 3] 17.0910 [1.000] 18.3682 [0.000] 18.3682 [0.000] 18.7578 [0.000] 18.7579 [0.000] -[kpt 13 35 4] 26.4038 [0.000] 26.4038 [0.000] 36.2678 [0.000] 36.2678 [0.000] +[kpt 13 15 0] -69.9055 [1.000] -69.9055 [1.000] -36.1656 [1.000] -36.1656 [1.000] -35.9140 [1.000] +[kpt 13 15 1] -35.9140 [1.000] -35.7866 [1.000] -35.7866 [1.000] 13.2966 [1.000] 13.2966 [1.000] +[kpt 13 15 2] 14.8609 [1.000] 14.8609 [1.000] 16.5968 [1.000] 16.5968 [1.000] 17.0910 [1.000] +[kpt 13 15 3] 17.0910 [1.000] 18.3682 [0.000] 18.3682 [0.000] 18.7577 [0.000] 18.7578 [0.000] +[kpt 13 15 4] 26.4038 [0.000] 26.4038 [0.000] 36.2677 [0.000] 37.3315 [0.000] ------------ SPIN DOWN -------------- -[kpt 13 35 0] -67.0036 [1.000] -67.0036 [1.000] -33.3782 [1.000] -33.3782 [1.000] -33.0927 [1.000] -[kpt 13 35 1] -33.0927 [1.000] -32.9521 [1.000] -32.9521 [1.000] 14.5549 [1.000] 14.5549 [1.000] -[kpt 13 35 2] 16.7697 [1.000] 16.7698 [1.000] 17.9993 [1.000] 17.9993 [1.000] 19.6686 [0.000] -[kpt 13 35 3] 19.6687 [0.000] 20.5904 [0.000] 20.5904 [0.000] 20.8421 [0.000] 20.8421 [0.000] -[kpt 13 35 4] 27.7409 [0.000] 27.7410 [0.000] 36.3547 [0.000] 36.3547 [0.000] +[kpt 13 15 0] -67.0036 [1.000] -67.0036 [1.000] -33.3782 [1.000] -33.3781 [1.000] -33.0926 [1.000] +[kpt 13 15 1] -33.0926 [1.000] -32.9521 [1.000] -32.9520 [1.000] 14.5549 [1.000] 14.5549 [1.000] +[kpt 13 15 2] 16.7698 [1.000] 16.7698 [1.000] 17.9994 [1.000] 17.9994 [1.000] 19.6687 [0.000] +[kpt 13 15 3] 19.6687 [0.000] 20.5904 [0.000] 20.5905 [0.000] 20.8422 [0.000] 20.8422 [0.000] +[kpt 13 15 4] 27.7410 [0.000] 27.7410 [0.000] 36.3548 [0.000] 37.9756 [0.000] @@ -8169,19 +4237,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 14 35 0] -69.9048 [1.000] -69.9048 [1.000] -36.1850 [1.000] -36.1850 [1.000] -35.9132 [1.000] -[kpt 14 35 1] -35.9132 [1.000] -35.7751 [1.000] -35.7751 [1.000] 13.2034 [1.000] 13.2034 [1.000] -[kpt 14 35 2] 14.7231 [1.000] 14.7231 [1.000] 17.1524 [1.000] 17.1524 [1.000] 17.3083 [1.000] -[kpt 14 35 3] 17.3083 [1.000] 18.5041 [0.000] 18.5041 [0.000] 18.6227 [0.000] 18.6227 [0.000] -[kpt 14 35 4] 25.4577 [0.000] 25.4577 [0.000] 36.1960 [0.000] 36.1960 [0.000] +[kpt 14 15 0] -69.9048 [1.000] -69.9048 [1.000] -36.1850 [1.000] -36.1850 [1.000] -35.9132 [1.000] +[kpt 14 15 1] -35.9132 [1.000] -35.7751 [1.000] -35.7750 [1.000] 13.2033 [1.000] 13.2033 [1.000] +[kpt 14 15 2] 14.7231 [1.000] 14.7231 [1.000] 17.1525 [1.000] 17.1525 [1.000] 17.3084 [1.000] +[kpt 14 15 3] 17.3084 [1.000] 18.5041 [0.000] 18.5041 [0.000] 18.6226 [0.000] 18.6226 [0.000] +[kpt 14 15 4] 25.4577 [0.000] 25.4577 [0.000] 36.1959 [0.000] 38.1307 [0.000] ------------ SPIN DOWN -------------- -[kpt 14 35 0] -67.0028 [1.000] -67.0028 [1.000] -33.4001 [1.000] -33.4001 [1.000] -33.0917 [1.000] -[kpt 14 35 1] -33.0917 [1.000] -32.9392 [1.000] -32.9392 [1.000] 14.5401 [1.000] 14.5401 [1.000] -[kpt 14 35 2] 16.6158 [1.000] 16.6158 [1.000] 18.7131 [0.000] 18.7131 [0.000] 19.8010 [0.000] -[kpt 14 35 3] 19.8010 [0.000] 20.1794 [0.000] 20.1794 [0.000] 21.0025 [0.000] 21.0025 [0.000] -[kpt 14 35 4] 26.9768 [0.000] 26.9768 [0.000] 36.1950 [0.000] 36.1950 [0.000] +[kpt 14 15 0] -67.0027 [1.000] -67.0027 [1.000] -33.4000 [1.000] -33.4000 [1.000] -33.0917 [1.000] +[kpt 14 15 1] -33.0917 [1.000] -32.9392 [1.000] -32.9392 [1.000] 14.5402 [1.000] 14.5402 [1.000] +[kpt 14 15 2] 16.6158 [1.000] 16.6158 [1.000] 18.7132 [0.000] 18.7132 [0.000] 19.8010 [0.000] +[kpt 14 15 3] 19.8011 [0.000] 20.1795 [0.000] 20.1795 [0.000] 21.0025 [0.000] 21.0026 [0.000] +[kpt 14 15 4] 26.9769 [0.000] 26.9769 [0.000] 36.1951 [0.000] 38.7420 [0.000] @@ -8191,19 +4259,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 15 35 0] -69.9665 [1.000] -69.8593 [1.000] -36.0750 [1.000] -36.0750 [1.000] -35.9924 [1.000] -[kpt 15 35 1] -35.8712 [1.000] -35.7867 [1.000] -35.7867 [1.000] 10.6073 [1.000] 13.7291 [1.000] -[kpt 15 35 2] 13.7291 [1.000] 15.5995 [1.000] 15.5995 [1.000] 16.4092 [1.000] 16.9855 [1.000] -[kpt 15 35 3] 17.0466 [1.000] 17.0466 [1.000] 18.0123 [1.000] 18.0123 [1.000] 26.6989 [0.000] -[kpt 15 35 4] 26.6989 [0.000] 27.8035 [0.000] 36.2994 [0.000] 36.2994 [0.000] +[kpt 15 15 0] -69.9665 [1.000] -69.8592 [1.000] -36.0749 [1.000] -36.0749 [1.000] -35.9923 [1.000] +[kpt 15 15 1] -35.8711 [1.000] -35.7866 [1.000] -35.7866 [1.000] 10.6072 [1.000] 13.7291 [1.000] +[kpt 15 15 2] 13.7291 [1.000] 15.5995 [1.000] 15.5995 [1.000] 16.4092 [1.000] 16.9855 [1.000] +[kpt 15 15 3] 17.0466 [1.000] 17.0466 [1.000] 18.0123 [1.000] 18.0123 [1.000] 26.6989 [0.000] +[kpt 15 15 4] 26.6989 [0.000] 27.8035 [0.000] 36.2993 [0.000] 36.2993 [0.000] ------------ SPIN DOWN -------------- -[kpt 15 35 0] -67.0710 [1.000] -66.9529 [1.000] -33.2734 [1.000] -33.2734 [1.000] -33.1806 [1.000] -[kpt 15 35 1] -33.0468 [1.000] -32.9515 [1.000] -32.9515 [1.000] 10.7684 [1.000] 15.5376 [1.000] -[kpt 15 35 2] 15.5376 [1.000] 17.6686 [1.000] 17.6686 [1.000] 18.5910 [0.000] 19.1047 [0.000] -[kpt 15 35 3] 19.8121 [0.000] 19.8121 [0.000] 20.3930 [0.000] 20.3930 [0.000] 27.4605 [0.000] -[kpt 15 35 4] 27.4605 [0.000] 28.4658 [0.000] 36.9925 [0.000] 36.9925 [0.000] +[kpt 15 15 0] -67.0709 [1.000] -66.9529 [1.000] -33.2733 [1.000] -33.2733 [1.000] -33.1806 [1.000] +[kpt 15 15 1] -33.0467 [1.000] -32.9515 [1.000] -32.9515 [1.000] 10.7684 [1.000] 15.5377 [1.000] +[kpt 15 15 2] 15.5377 [1.000] 17.6686 [1.000] 17.6686 [1.000] 18.5911 [0.000] 19.1048 [0.000] +[kpt 15 15 3] 19.8121 [0.000] 19.8121 [0.000] 20.3931 [0.000] 20.3931 [0.000] 27.4606 [0.000] +[kpt 15 15 4] 27.4606 [0.000] 28.4659 [0.000] 36.9926 [0.000] 36.9926 [0.000] @@ -8213,19 +4281,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 16 35 0] -69.9521 [1.000] -69.8700 [1.000] -36.0954 [1.000] -36.0396 [1.000] -35.9444 [1.000] -[kpt 16 35 1] -35.9367 [1.000] -35.8189 [1.000] -35.7900 [1.000] 11.4636 [1.000] 14.0482 [1.000] -[kpt 16 35 2] 14.0572 [1.000] 15.4532 [1.000] 15.4996 [1.000] 16.3217 [1.000] 16.8213 [1.000] -[kpt 16 35 3] 16.8554 [1.000] 17.2302 [1.000] 17.4421 [1.000] 18.0632 [1.000] 23.6947 [0.000] -[kpt 16 35 4] 28.0481 [0.000] 28.7519 [0.000] 36.5017 [0.000] 36.8666 [0.000] +[kpt 16 15 0] -69.9521 [1.000] -69.8700 [1.000] -36.0954 [1.000] -36.0396 [1.000] -35.9443 [1.000] +[kpt 16 15 1] -35.9366 [1.000] -35.8189 [1.000] -35.7899 [1.000] 11.4635 [1.000] 14.0482 [1.000] +[kpt 16 15 2] 14.0572 [1.000] 15.4532 [1.000] 15.4996 [1.000] 16.3217 [1.000] 16.8213 [1.000] +[kpt 16 15 3] 16.8554 [1.000] 17.2302 [1.000] 17.4421 [1.000] 18.0632 [1.000] 23.6946 [0.000] +[kpt 16 15 4] 28.0480 [0.000] 28.7518 [0.000] 36.5016 [0.000] 36.8665 [0.000] ------------ SPIN DOWN -------------- -[kpt 16 35 0] -67.0551 [1.000] -66.9647 [1.000] -33.2972 [1.000] -33.2338 [1.000] -33.1272 [1.000] -[kpt 16 35 1] -33.1207 [1.000] -32.9875 [1.000] -32.9554 [1.000] 11.6558 [1.000] 15.7248 [1.000] -[kpt 16 35 2] 15.9138 [1.000] 17.4676 [1.000] 17.5282 [1.000] 18.3318 [0.000] 19.0696 [0.000] -[kpt 16 35 3] 19.4844 [0.000] 19.7043 [0.000] 20.0415 [0.000] 20.4699 [0.000] 24.7957 [0.000] -[kpt 16 35 4] 28.9416 [0.000] 29.4939 [0.000] 36.9595 [0.000] 37.4853 [0.000] +[kpt 16 15 0] -67.0551 [1.000] -66.9647 [1.000] -33.2972 [1.000] -33.2338 [1.000] -33.1271 [1.000] +[kpt 16 15 1] -33.1206 [1.000] -32.9874 [1.000] -32.9553 [1.000] 11.6558 [1.000] 15.7249 [1.000] +[kpt 16 15 2] 15.9139 [1.000] 17.4676 [1.000] 17.5282 [1.000] 18.3319 [0.000] 19.0696 [0.000] +[kpt 16 15 3] 19.4845 [0.000] 19.7043 [0.000] 20.0416 [0.000] 20.4700 [0.000] 24.7957 [0.000] +[kpt 16 15 4] 28.9416 [0.000] 29.4940 [0.000] 36.9596 [0.000] 37.4854 [0.000] @@ -8235,19 +4303,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 17 35 0] -69.9315 [1.000] -69.8871 [1.000] -36.0933 [1.000] -36.0067 [1.000] -35.9875 [1.000] -[kpt 17 35 1] -35.8952 [1.000] -35.8680 [1.000] -35.8124 [1.000] 12.6417 [1.000] 14.1763 [1.000] -[kpt 17 35 2] 14.5072 [1.000] 15.3250 [1.000] 15.5207 [1.000] 15.8984 [1.000] 16.5836 [1.000] -[kpt 17 35 3] 16.8921 [1.000] 17.2735 [1.000] 17.6423 [1.000] 17.8554 [1.000] 20.8303 [0.000] -[kpt 17 35 4] 29.8448 [0.000] 30.4289 [0.000] 34.0566 [0.000] 35.0366 [0.000] +[kpt 17 15 0] -69.9315 [1.000] -69.8870 [1.000] -36.0933 [1.000] -36.0067 [1.000] -35.9875 [1.000] +[kpt 17 15 1] -35.8951 [1.000] -35.8680 [1.000] -35.8124 [1.000] 12.6416 [1.000] 14.1763 [1.000] +[kpt 17 15 2] 14.5073 [1.000] 15.3250 [1.000] 15.5207 [1.000] 15.8984 [1.000] 16.5836 [1.000] +[kpt 17 15 3] 16.8921 [1.000] 17.2736 [1.000] 17.6423 [1.000] 17.8554 [1.000] 20.8303 [0.000] +[kpt 17 15 4] 29.8448 [0.000] 30.4289 [0.000] 34.0566 [0.000] 35.0365 [0.000] ------------ SPIN DOWN -------------- -[kpt 17 35 0] -67.0323 [1.000] -66.9834 [1.000] -33.2959 [1.000] -33.1996 [1.000] -33.1755 [1.000] -[kpt 17 35 1] -33.0725 [1.000] -33.0422 [1.000] -32.9804 [1.000] 12.9647 [1.000] 15.4252 [1.000] -[kpt 17 35 2] 16.4482 [1.000] 17.3250 [1.000] 17.4641 [1.000] 17.8982 [1.000] 19.0814 [0.000] -[kpt 17 35 3] 19.1207 [0.000] 19.6019 [0.000] 20.2630 [0.000] 20.3376 [0.000] 22.4408 [0.000] -[kpt 17 35 4] 30.7815 [0.000] 31.1889 [0.000] 34.7367 [0.000] 35.6550 [0.000] +[kpt 17 15 0] -67.0323 [1.000] -66.9834 [1.000] -33.2958 [1.000] -33.1995 [1.000] -33.1755 [1.000] +[kpt 17 15 1] -33.0724 [1.000] -33.0421 [1.000] -32.9804 [1.000] 12.9648 [1.000] 15.4252 [1.000] +[kpt 17 15 2] 16.4482 [1.000] 17.3251 [1.000] 17.4642 [1.000] 17.8983 [1.000] 19.0815 [0.000] +[kpt 17 15 3] 19.1208 [0.000] 19.6019 [0.000] 20.2630 [0.000] 20.3377 [0.000] 22.4408 [0.000] +[kpt 17 15 4] 30.7816 [0.000] 31.1890 [0.000] 34.7368 [0.000] 35.6551 [0.000] @@ -8257,19 +4325,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 18 35 0] -69.9085 [1.000] -69.9085 [1.000] -36.0629 [1.000] -36.0629 [1.000] -35.9271 [1.000] -[kpt 18 35 1] -35.9271 [1.000] -35.8494 [1.000] -35.8493 [1.000] 13.6810 [1.000] 13.6811 [1.000] -[kpt 18 35 2] 14.9852 [1.000] 14.9852 [1.000] 15.7329 [1.000] 15.7329 [1.000] 16.5723 [1.000] -[kpt 18 35 3] 16.5723 [1.000] 17.5421 [1.000] 17.5421 [1.000] 18.7540 [0.000] 18.7541 [0.000] -[kpt 18 35 4] 31.8624 [0.000] 31.8624 [0.000] 32.5392 [0.000] 32.5392 [0.000] +[kpt 18 15 0] -69.9085 [1.000] -69.9085 [1.000] -36.0629 [1.000] -36.0629 [1.000] -35.9271 [1.000] +[kpt 18 15 1] -35.9271 [1.000] -35.8493 [1.000] -35.8493 [1.000] 13.6810 [1.000] 13.6811 [1.000] +[kpt 18 15 2] 14.9852 [1.000] 14.9852 [1.000] 15.7329 [1.000] 15.7329 [1.000] 16.5723 [1.000] +[kpt 18 15 3] 16.5723 [1.000] 17.5421 [1.000] 17.5421 [1.000] 18.7540 [0.000] 18.7541 [0.000] +[kpt 18 15 4] 31.8623 [0.000] 31.8624 [0.000] 32.5391 [0.000] 32.5391 [0.000] ------------ SPIN DOWN -------------- -[kpt 18 35 0] -67.0070 [1.000] -67.0070 [1.000] -33.2625 [1.000] -33.2625 [1.000] -33.1081 [1.000] -[kpt 18 35 1] -33.1081 [1.000] -33.0216 [1.000] -33.0216 [1.000] 14.3792 [1.000] 14.3793 [1.000] -[kpt 18 35 2] 16.9766 [1.000] 16.9766 [1.000] 17.6610 [1.000] 17.6610 [1.000] 18.8872 [0.000] -[kpt 18 35 3] 18.8872 [0.000] 19.9956 [0.000] 19.9956 [0.000] 20.9821 [0.000] 20.9822 [0.000] -[kpt 18 35 4] 32.7212 [0.000] 32.7212 [0.000] 33.2512 [0.000] 33.2513 [0.000] +[kpt 18 15 0] -67.0070 [1.000] -67.0070 [1.000] -33.2624 [1.000] -33.2624 [1.000] -33.1080 [1.000] +[kpt 18 15 1] -33.1080 [1.000] -33.0215 [1.000] -33.0215 [1.000] 14.3793 [1.000] 14.3793 [1.000] +[kpt 18 15 2] 16.9767 [1.000] 16.9767 [1.000] 17.6610 [1.000] 17.6610 [1.000] 18.8873 [0.000] +[kpt 18 15 3] 18.8873 [0.000] 19.9956 [0.000] 19.9956 [0.000] 20.9822 [0.000] 20.9823 [0.000] +[kpt 18 15 4] 32.7212 [0.000] 32.7213 [0.000] 33.2513 [0.000] 33.2513 [0.000] @@ -8279,19 +4347,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 19 35 0] -69.9407 [1.000] -69.8778 [1.000] -36.1140 [1.000] -36.0262 [1.000] -36.0012 [1.000] -[kpt 19 35 1] -35.8950 [1.000] -35.8374 [1.000] -35.7881 [1.000] 12.2066 [1.000] 14.1358 [1.000] -[kpt 19 35 2] 14.5176 [1.000] 15.1852 [1.000] 15.3991 [1.000] 15.6981 [1.000] 16.9778 [1.000] -[kpt 19 35 3] 17.1717 [1.000] 17.2082 [1.000] 17.4394 [1.000] 18.0907 [0.997] 23.8334 [0.000] -[kpt 19 35 4] 26.0487 [0.000] 29.4424 [0.000] 33.9814 [0.000] 36.9671 [0.000] +[kpt 19 15 0] -69.9406 [1.000] -69.8778 [1.000] -36.1139 [1.000] -36.0262 [1.000] -36.0012 [1.000] +[kpt 19 15 1] -35.8949 [1.000] -35.8374 [1.000] -35.7880 [1.000] 12.2066 [1.000] 14.1358 [1.000] +[kpt 19 15 2] 14.5176 [1.000] 15.1852 [1.000] 15.3991 [1.000] 15.6981 [1.000] 16.9779 [1.000] +[kpt 19 15 3] 17.1718 [1.000] 17.2082 [1.000] 17.4395 [1.000] 18.0907 [0.997] 23.8334 [0.000] +[kpt 19 15 4] 26.0487 [0.000] 29.4424 [0.000] 33.9813 [0.000] 36.9671 [0.000] ------------ SPIN DOWN -------------- -[kpt 19 35 0] -67.0424 [1.000] -66.9733 [1.000] -33.3184 [1.000] -33.2191 [1.000] -33.1933 [1.000] -[kpt 19 35 1] -33.0722 [1.000] -33.0080 [1.000] -32.9534 [1.000] 12.4640 [1.000] 15.8671 [1.000] -[kpt 19 35 2] 16.2296 [1.000] 17.1570 [1.000] 17.3122 [1.000] 17.6241 [1.000] 19.4954 [0.000] -[kpt 19 35 3] 19.6540 [0.000] 19.6885 [0.000] 19.9765 [0.000] 20.5136 [0.000] 24.9535 [0.000] -[kpt 19 35 4] 27.2047 [0.000] 30.2290 [0.000] 34.6460 [0.000] 37.3121 [0.000] +[kpt 19 15 0] -67.0424 [1.000] -66.9732 [1.000] -33.3184 [1.000] -33.2190 [1.000] -33.1932 [1.000] +[kpt 19 15 1] -33.0721 [1.000] -33.0080 [1.000] -32.9533 [1.000] 12.4641 [1.000] 15.8671 [1.000] +[kpt 19 15 2] 16.2297 [1.000] 17.1570 [1.000] 17.3122 [1.000] 17.6242 [1.000] 19.4955 [0.000] +[kpt 19 15 3] 19.6541 [0.000] 19.6886 [0.000] 19.9765 [0.000] 20.5136 [0.000] 24.9536 [0.000] +[kpt 19 15 4] 27.2048 [0.000] 30.2290 [0.000] 34.6461 [0.000] 37.3122 [0.000] @@ -8301,19 +4369,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 20 35 0] -69.9244 [1.000] -69.8904 [1.000] -36.1262 [1.000] -36.0655 [1.000] -35.9822 [1.000] -[kpt 20 35 1] -35.8776 [1.000] -35.8514 [1.000] -35.7957 [1.000] 13.0858 [1.000] 14.0602 [1.000] -[kpt 20 35 2] 14.9364 [1.000] 15.0512 [1.000] 15.4470 [1.000] 15.5048 [1.000] 16.9132 [1.000] -[kpt 20 35 3] 16.9303 [1.000] 17.3485 [1.000] 17.9988 [1.000] 18.1468 [0.855] 21.5011 [0.000] -[kpt 20 35 4] 27.0503 [0.000] 30.9110 [0.000] 31.2869 [0.000] 35.0474 [0.000] +[kpt 20 15 0] -69.9244 [1.000] -69.8904 [1.000] -36.1262 [1.000] -36.0655 [1.000] -35.9822 [1.000] +[kpt 20 15 1] -35.8776 [1.000] -35.8513 [1.000] -35.7956 [1.000] 13.0858 [1.000] 14.0602 [1.000] +[kpt 20 15 2] 14.9364 [1.000] 15.0512 [1.000] 15.4470 [1.000] 15.5048 [1.000] 16.9132 [1.000] +[kpt 20 15 3] 16.9303 [1.000] 17.3486 [1.000] 17.9989 [1.000] 18.1468 [0.856] 21.5010 [0.000] +[kpt 20 15 4] 27.0503 [0.000] 30.9109 [0.000] 31.2869 [0.000] 35.0474 [0.000] ------------ SPIN DOWN -------------- -[kpt 20 35 0] -67.0245 [1.000] -66.9870 [1.000] -33.3329 [1.000] -33.2656 [1.000] -33.1698 [1.000] -[kpt 20 35 1] -33.0528 [1.000] -33.0237 [1.000] -32.9619 [1.000] 13.5922 [1.000] 15.5130 [1.000] -[kpt 20 35 2] 16.6417 [1.000] 16.9759 [1.000] 17.2138 [1.000] 17.3405 [1.000] 19.3036 [0.000] -[kpt 20 35 3] 19.5168 [0.000] 20.1147 [0.000] 20.4050 [0.000] 20.4480 [0.000] 22.9971 [0.000] -[kpt 20 35 4] 28.1863 [0.000] 31.6662 [0.000] 32.1350 [0.000] 35.5603 [0.000] +[kpt 20 15 0] -67.0244 [1.000] -66.9870 [1.000] -33.3329 [1.000] -33.2656 [1.000] -33.1697 [1.000] +[kpt 20 15 1] -33.0527 [1.000] -33.0237 [1.000] -32.9619 [1.000] 13.5922 [1.000] 15.5131 [1.000] +[kpt 20 15 2] 16.6418 [1.000] 16.9760 [1.000] 17.2139 [1.000] 17.3405 [1.000] 19.3036 [0.000] +[kpt 20 15 3] 19.5169 [0.000] 20.1148 [0.000] 20.4051 [0.000] 20.4481 [0.000] 22.9971 [0.000] +[kpt 20 15 4] 28.1864 [0.000] 31.6663 [0.000] 32.1350 [0.000] 35.5603 [0.000] @@ -8323,19 +4391,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 21 35 0] -69.9067 [1.000] -69.9066 [1.000] -36.1106 [1.000] -36.1106 [1.000] -35.9289 [1.000] -[kpt 21 35 1] -35.9289 [1.000] -35.8173 [1.000] -35.8173 [1.000] 13.7085 [1.000] 13.7085 [1.000] -[kpt 21 35 2] 15.0130 [1.000] 15.0130 [1.000] 15.5944 [1.000] 15.5944 [1.000] 16.8842 [1.000] -[kpt 21 35 3] 16.8842 [1.000] 17.6746 [1.000] 17.6747 [1.000] 19.3631 [0.000] 19.3632 [0.000] -[kpt 21 35 4] 28.9527 [0.000] 28.9527 [0.000] 32.8108 [0.000] 32.8108 [0.000] +[kpt 21 15 0] -69.9066 [1.000] -69.9066 [1.000] -36.1106 [1.000] -36.1105 [1.000] -35.9289 [1.000] +[kpt 21 15 1] -35.9289 [1.000] -35.8173 [1.000] -35.8173 [1.000] 13.7085 [1.000] 13.7085 [1.000] +[kpt 21 15 2] 15.0130 [1.000] 15.0130 [1.000] 15.5944 [1.000] 15.5944 [1.000] 16.8843 [1.000] +[kpt 21 15 3] 16.8843 [1.000] 17.6747 [1.000] 17.6747 [1.000] 19.3631 [0.000] 19.3632 [0.000] +[kpt 21 15 4] 28.9526 [0.000] 28.9527 [0.000] 32.8107 [0.000] 32.8107 [0.000] ------------ SPIN DOWN -------------- -[kpt 21 35 0] -67.0049 [1.000] -67.0049 [1.000] -33.3160 [1.000] -33.3160 [1.000] -33.1101 [1.000] -[kpt 21 35 1] -33.1101 [1.000] -32.9860 [1.000] -32.9860 [1.000] 14.7015 [1.000] 14.7015 [1.000] -[kpt 21 35 2] 16.8589 [1.000] 16.8589 [1.000] 17.2767 [1.000] 17.2767 [1.000] 19.3591 [0.000] -[kpt 21 35 3] 19.3591 [0.000] 20.2603 [0.000] 20.2603 [0.000] 21.3751 [0.000] 21.3751 [0.000] -[kpt 21 35 4] 29.9611 [0.000] 29.9612 [0.000] 33.4753 [0.000] 33.4753 [0.000] +[kpt 21 15 0] -67.0049 [1.000] -67.0049 [1.000] -33.3160 [1.000] -33.3160 [1.000] -33.1101 [1.000] +[kpt 21 15 1] -33.1101 [1.000] -32.9860 [1.000] -32.9859 [1.000] 14.7015 [1.000] 14.7016 [1.000] +[kpt 21 15 2] 16.8590 [1.000] 16.8590 [1.000] 17.2768 [1.000] 17.2768 [1.000] 19.3591 [0.000] +[kpt 21 15 3] 19.3591 [0.000] 20.2604 [0.000] 20.2604 [0.000] 21.3751 [0.000] 21.3752 [0.000] +[kpt 21 15 4] 29.9612 [0.000] 29.9612 [0.000] 33.4753 [0.000] 33.4754 [0.000] @@ -8345,19 +4413,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 22 35 0] -69.9148 [1.000] -69.8964 [1.000] -36.1528 [1.000] -36.1207 [1.000] -35.9562 [1.000] -[kpt 22 35 1] -35.8969 [1.000] -35.8176 [1.000] -35.7895 [1.000] 13.3596 [1.000] 13.7489 [1.000] -[kpt 22 35 2] 14.8310 [1.000] 14.9982 [1.000] 15.7814 [1.000] 16.1689 [1.000] 16.9928 [1.000] -[kpt 22 35 3] 17.1171 [1.000] 17.2721 [1.000] 18.0223 [1.000] 18.8718 [0.000] 21.3578 [0.000] -[kpt 22 35 4] 25.5988 [0.000] 28.5785 [0.000] 32.1110 [0.000] 35.2697 [0.000] +[kpt 22 15 0] -69.9147 [1.000] -69.8963 [1.000] -36.1528 [1.000] -36.1207 [1.000] -35.9562 [1.000] +[kpt 22 15 1] -35.8969 [1.000] -35.8176 [1.000] -35.7895 [1.000] 13.3596 [1.000] 13.7489 [1.000] +[kpt 22 15 2] 14.8310 [1.000] 14.9982 [1.000] 15.7814 [1.000] 16.1689 [1.000] 16.9928 [1.000] +[kpt 22 15 3] 17.1171 [1.000] 17.2721 [1.000] 18.0223 [1.000] 18.8718 [0.000] 21.3577 [0.000] +[kpt 22 15 4] 25.5988 [0.000] 28.5785 [0.000] 32.1110 [0.000] 35.2697 [0.000] ------------ SPIN DOWN -------------- -[kpt 22 35 0] -67.0138 [1.000] -66.9935 [1.000] -33.3633 [1.000] -33.3278 [1.000] -33.1406 [1.000] -[kpt 22 35 1] -33.0741 [1.000] -32.9864 [1.000] -32.9553 [1.000] 14.2882 [1.000] 15.2007 [1.000] -[kpt 22 35 2] 16.7206 [1.000] 16.8814 [1.000] 17.3162 [1.000] 17.3945 [1.000] 19.5184 [0.000] -[kpt 22 35 3] 19.7791 [0.000] 20.1226 [0.000] 20.5072 [0.000] 20.9948 [0.000] 22.7486 [0.000] -[kpt 22 35 4] 27.0002 [0.000] 29.6333 [0.000] 32.7603 [0.000] 35.5863 [0.000] +[kpt 22 15 0] -67.0137 [1.000] -66.9935 [1.000] -33.3633 [1.000] -33.3277 [1.000] -33.1405 [1.000] +[kpt 22 15 1] -33.0741 [1.000] -32.9863 [1.000] -32.9552 [1.000] 14.2882 [1.000] 15.2007 [1.000] +[kpt 22 15 2] 16.7206 [1.000] 16.8814 [1.000] 17.3162 [1.000] 17.3946 [1.000] 19.5185 [0.000] +[kpt 22 15 3] 19.7791 [0.000] 20.1226 [0.000] 20.5073 [0.000] 20.9948 [0.000] 22.7487 [0.000] +[kpt 22 15 4] 27.0003 [0.000] 29.6333 [0.000] 32.7604 [0.000] 35.5865 [0.000] @@ -8367,19 +4435,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 23 35 0] -69.9048 [1.000] -69.9048 [1.000] -36.1526 [1.000] -36.1526 [1.000] -35.9247 [1.000] -[kpt 23 35 1] -35.9247 [1.000] -35.7968 [1.000] -35.7968 [1.000] 13.5140 [1.000] 13.5140 [1.000] -[kpt 23 35 2] 14.8093 [1.000] 14.8093 [1.000] 16.3730 [1.000] 16.3731 [1.000] 17.1116 [1.000] -[kpt 23 35 3] 17.1116 [1.000] 17.6546 [1.000] 17.6547 [1.000] 19.9600 [0.000] 19.9600 [0.000] -[kpt 23 35 4] 26.5101 [0.000] 26.5102 [0.000] 33.7514 [0.000] 33.7514 [0.000] +[kpt 23 15 0] -69.9048 [1.000] -69.9048 [1.000] -36.1526 [1.000] -36.1526 [1.000] -35.9247 [1.000] +[kpt 23 15 1] -35.9247 [1.000] -35.7968 [1.000] -35.7968 [1.000] 13.5140 [1.000] 13.5140 [1.000] +[kpt 23 15 2] 14.8093 [1.000] 14.8093 [1.000] 16.3730 [1.000] 16.3730 [1.000] 17.1116 [1.000] +[kpt 23 15 3] 17.1116 [1.000] 17.6546 [1.000] 17.6547 [1.000] 19.9599 [0.000] 19.9600 [0.000] +[kpt 23 15 4] 26.5101 [0.000] 26.5101 [0.000] 33.7514 [0.000] 33.7514 [0.000] ------------ SPIN DOWN -------------- -[kpt 23 35 0] -67.0028 [1.000] -67.0028 [1.000] -33.3635 [1.000] -33.3634 [1.000] -33.1052 [1.000] -[kpt 23 35 1] -33.1052 [1.000] -32.9634 [1.000] -32.9634 [1.000] 14.7965 [1.000] 14.7965 [1.000] -[kpt 23 35 2] 16.6797 [1.000] 16.6797 [1.000] 17.6706 [1.000] 17.6707 [1.000] 19.7280 [0.000] -[kpt 23 35 3] 19.7280 [0.000] 20.2862 [0.000] 20.2862 [0.000] 21.7357 [0.000] 21.7358 [0.000] -[kpt 23 35 4] 27.7943 [0.000] 27.7944 [0.000] 34.2492 [0.000] 34.2493 [0.000] +[kpt 23 15 0] -67.0027 [1.000] -67.0027 [1.000] -33.3634 [1.000] -33.3634 [1.000] -33.1051 [1.000] +[kpt 23 15 1] -33.1051 [1.000] -32.9634 [1.000] -32.9634 [1.000] 14.7965 [1.000] 14.7966 [1.000] +[kpt 23 15 2] 16.6797 [1.000] 16.6797 [1.000] 17.6707 [1.000] 17.6707 [1.000] 19.7281 [0.000] +[kpt 23 15 3] 19.7281 [0.000] 20.2863 [0.000] 20.2863 [0.000] 21.7358 [0.000] 21.7358 [0.000] +[kpt 23 15 4] 27.7944 [0.000] 27.7944 [0.000] 34.2493 [0.000] 34.2494 [0.000] @@ -8389,19 +4457,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.125000 0.500000 0 ------------- SPIN UP --------------- -[kpt 24 35 0] -69.9040 [1.000] -69.9040 [1.000] -36.1688 [1.000] -36.1688 [1.000] -35.9224 [1.000] -[kpt 24 35 1] -35.9224 [1.000] -35.7900 [1.000] -35.7900 [1.000] 13.4198 [1.000] 13.4198 [1.000] -[kpt 24 35 2] 14.6952 [1.000] 14.6952 [1.000] 17.1761 [1.000] 17.1761 [1.000] 17.1827 [1.000] -[kpt 24 35 3] 17.1827 [1.000] 17.3136 [1.000] 17.3136 [1.000] 20.2392 [0.000] 20.2392 [0.000] -[kpt 24 35 4] 25.5028 [0.000] 25.5028 [0.000] 34.6403 [0.000] 34.6403 [0.000] +[kpt 24 15 0] -69.9040 [1.000] -69.9040 [1.000] -36.1688 [1.000] -36.1688 [1.000] -35.9224 [1.000] +[kpt 24 15 1] -35.9224 [1.000] -35.7900 [1.000] -35.7900 [1.000] 13.4198 [1.000] 13.4198 [1.000] +[kpt 24 15 2] 14.6952 [1.000] 14.6952 [1.000] 17.1760 [1.000] 17.1760 [1.000] 17.1827 [1.000] +[kpt 24 15 3] 17.1827 [1.000] 17.3136 [1.000] 17.3136 [1.000] 20.2392 [0.000] 20.2392 [0.000] +[kpt 24 15 4] 25.5028 [0.000] 25.5028 [0.000] 34.6402 [0.000] 34.6402 [0.000] ------------ SPIN DOWN -------------- -[kpt 24 35 0] -67.0019 [1.000] -67.0019 [1.000] -33.3818 [1.000] -33.3818 [1.000] -33.1024 [1.000] -[kpt 24 35 1] -33.1024 [1.000] -32.9560 [1.000] -32.9560 [1.000] 14.7786 [1.000] 14.7786 [1.000] -[kpt 24 35 2] 16.5542 [1.000] 16.5543 [1.000] 18.1524 [0.673] 18.1524 [0.673] 19.8552 [0.000] -[kpt 24 35 3] 19.8552 [0.000] 20.1865 [0.000] 20.1865 [0.000] 21.8482 [0.000] 21.8483 [0.000] -[kpt 24 35 4] 26.9763 [0.000] 26.9763 [0.000] 34.9275 [0.000] 34.9275 [0.000] +[kpt 24 15 0] -67.0019 [1.000] -67.0019 [1.000] -33.3818 [1.000] -33.3817 [1.000] -33.1024 [1.000] +[kpt 24 15 1] -33.1024 [1.000] -32.9559 [1.000] -32.9559 [1.000] 14.7786 [1.000] 14.7786 [1.000] +[kpt 24 15 2] 16.5543 [1.000] 16.5543 [1.000] 18.1524 [0.672] 18.1525 [0.671] 19.8553 [0.000] +[kpt 24 15 3] 19.8553 [0.000] 20.1866 [0.000] 20.1866 [0.000] 21.8483 [0.000] 21.8483 [0.000] +[kpt 24 15 4] 26.9764 [0.000] 26.9764 [0.000] 34.9276 [0.000] 36.8282 [0.000] @@ -8411,19 +4479,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 25 35 0] -69.9315 [1.000] -69.8834 [1.000] -36.0742 [1.000] -36.0742 [1.000] -36.0435 [1.000] -[kpt 25 35 1] -35.8570 [1.000] -35.8248 [1.000] -35.8248 [1.000] 12.9361 [1.000] 14.6135 [1.000] -[kpt 25 35 2] 14.6135 [1.000] 15.0465 [1.000] 15.0465 [1.000] 15.0629 [1.000] 17.1253 [1.000] -[kpt 25 35 3] 17.1253 [1.000] 17.5712 [1.000] 17.5712 [1.000] 18.1827 [-0.052] 25.2085 [0.000] -[kpt 25 35 4] 25.2085 [0.000] 27.5509 [0.000] 34.1331 [0.000] 34.1331 [0.000] +[kpt 25 15 0] -69.9314 [1.000] -69.8833 [1.000] -36.0742 [1.000] -36.0742 [1.000] -36.0435 [1.000] +[kpt 25 15 1] -35.8570 [1.000] -35.8247 [1.000] -35.8247 [1.000] 12.9361 [1.000] 14.6135 [1.000] +[kpt 25 15 2] 14.6135 [1.000] 15.0465 [1.000] 15.0465 [1.000] 15.0629 [1.000] 17.1253 [1.000] +[kpt 25 15 3] 17.1253 [1.000] 17.5712 [1.000] 17.5712 [1.000] 18.1827 [-0.052] 25.2084 [0.000] +[kpt 25 15 4] 25.2084 [0.000] 27.5509 [0.000] 34.1331 [0.000] 34.1331 [0.000] ------------ SPIN DOWN -------------- -[kpt 25 35 0] -67.0322 [1.000] -66.9793 [1.000] -33.2738 [1.000] -33.2738 [1.000] -33.2406 [1.000] -[kpt 25 35 1] -33.0297 [1.000] -32.9944 [1.000] -32.9944 [1.000] 13.2401 [1.000] 16.3267 [1.000] -[kpt 25 35 2] 16.3267 [1.000] 16.8390 [1.000] 16.9502 [1.000] 16.9502 [1.000] 19.8910 [0.000] -[kpt 25 35 3] 19.8910 [0.000] 19.9807 [0.000] 19.9807 [0.000] 20.3859 [0.000] 26.3617 [0.000] -[kpt 25 35 4] 26.3617 [0.000] 28.5029 [0.000] 34.7141 [0.000] 34.7141 [0.000] +[kpt 25 15 0] -67.0322 [1.000] -66.9792 [1.000] -33.2738 [1.000] -33.2738 [1.000] -33.2405 [1.000] +[kpt 25 15 1] -33.0297 [1.000] -32.9943 [1.000] -32.9943 [1.000] 13.2402 [1.000] 16.3267 [1.000] +[kpt 25 15 2] 16.3267 [1.000] 16.8391 [1.000] 16.9503 [1.000] 16.9503 [1.000] 19.8910 [0.000] +[kpt 25 15 3] 19.8910 [0.000] 19.9807 [0.000] 19.9807 [0.000] 20.3860 [0.000] 26.3618 [0.000] +[kpt 25 15 4] 26.3618 [0.000] 28.5029 [0.000] 34.7141 [0.000] 34.7141 [0.000] @@ -8433,19 +4501,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 26 35 0] -69.9186 [1.000] -69.8926 [1.000] -36.1058 [1.000] -36.0859 [1.000] -36.0155 [1.000] -[kpt 26 35 1] -35.8804 [1.000] -35.8307 [1.000] -35.8166 [1.000] 13.6936 [1.000] 14.4416 [1.000] -[kpt 26 35 2] 14.7157 [1.000] 14.9044 [1.000] 15.0999 [1.000] 15.2567 [1.000] 17.0587 [1.000] -[kpt 26 35 3] 17.1846 [1.000] 17.3027 [1.000] 17.6454 [1.000] 19.0820 [0.000] 22.6108 [0.000] -[kpt 26 35 4] 27.0252 [0.000] 28.3341 [0.000] 31.5017 [0.000] 32.2930 [0.000] +[kpt 26 15 0] -69.9186 [1.000] -69.8925 [1.000] -36.1058 [1.000] -36.0858 [1.000] -36.0154 [1.000] +[kpt 26 15 1] -35.8804 [1.000] -35.8306 [1.000] -35.8166 [1.000] 13.6935 [1.000] 14.4416 [1.000] +[kpt 26 15 2] 14.7157 [1.000] 14.9044 [1.000] 15.0999 [1.000] 15.2567 [1.000] 17.0588 [1.000] +[kpt 26 15 3] 17.1846 [1.000] 17.3027 [1.000] 17.6454 [1.000] 19.0820 [0.000] 22.6107 [0.000] +[kpt 26 15 4] 27.0251 [0.000] 28.3341 [0.000] 31.5016 [0.000] 32.2929 [0.000] ------------ SPIN DOWN -------------- -[kpt 26 35 0] -67.0180 [1.000] -66.9893 [1.000] -33.3101 [1.000] -33.2882 [1.000] -33.2079 [1.000] -[kpt 26 35 1] -33.0566 [1.000] -33.0005 [1.000] -32.9854 [1.000] 14.2729 [1.000] 15.9293 [1.000] -[kpt 26 35 2] 16.4365 [1.000] 16.7266 [1.000] 16.8508 [1.000] 16.9688 [1.000] 19.6707 [0.000] -[kpt 26 35 3] 19.7539 [0.000] 20.1211 [0.000] 20.1755 [0.000] 21.1846 [0.000] 24.0450 [0.000] -[kpt 26 35 4] 28.1162 [0.000] 29.2316 [0.000] 32.2828 [0.000] 32.9922 [0.000] +[kpt 26 15 0] -67.0180 [1.000] -66.9893 [1.000] -33.3100 [1.000] -33.2882 [1.000] -33.2078 [1.000] +[kpt 26 15 1] -33.0566 [1.000] -33.0005 [1.000] -32.9853 [1.000] 14.2730 [1.000] 15.9293 [1.000] +[kpt 26 15 2] 16.4365 [1.000] 16.7267 [1.000] 16.8508 [1.000] 16.9689 [1.000] 19.6707 [0.000] +[kpt 26 15 3] 19.7540 [0.000] 20.1212 [0.000] 20.1755 [0.000] 21.1846 [0.000] 24.0451 [0.000] +[kpt 26 15 4] 28.1163 [0.000] 29.2316 [0.000] 32.2829 [0.000] 32.9922 [0.000] @@ -8455,19 +4523,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 27 35 0] -69.9048 [1.000] -69.9048 [1.000] -36.1100 [1.000] -36.1099 [1.000] -35.9473 [1.000] -[kpt 27 35 1] -35.9473 [1.000] -35.8177 [1.000] -35.8177 [1.000] 14.0797 [1.000] 14.0797 [1.000] -[kpt 27 35 2] 14.8014 [1.000] 14.8014 [1.000] 15.4323 [1.000] 15.4324 [1.000] 17.0392 [1.000] -[kpt 27 35 3] 17.0392 [1.000] 17.4906 [1.000] 17.4906 [1.000] 20.4486 [0.000] 20.4487 [0.000] -[kpt 27 35 4] 29.1332 [0.000] 29.1333 [0.000] 29.9994 [0.000] 29.9995 [0.000] +[kpt 27 15 0] -69.9048 [1.000] -69.9048 [1.000] -36.1099 [1.000] -36.1099 [1.000] -35.9473 [1.000] +[kpt 27 15 1] -35.9473 [1.000] -35.8177 [1.000] -35.8176 [1.000] 14.0797 [1.000] 14.0797 [1.000] +[kpt 27 15 2] 14.8014 [1.000] 14.8014 [1.000] 15.4323 [1.000] 15.4324 [1.000] 17.0392 [1.000] +[kpt 27 15 3] 17.0392 [1.000] 17.4906 [1.000] 17.4906 [1.000] 20.4486 [0.000] 20.4487 [0.000] +[kpt 27 15 4] 29.1332 [0.000] 29.1332 [0.000] 29.9994 [0.000] 29.9994 [0.000] ------------ SPIN DOWN -------------- -[kpt 27 35 0] -67.0028 [1.000] -67.0028 [1.000] -33.3152 [1.000] -33.3152 [1.000] -33.1315 [1.000] -[kpt 27 35 1] -33.1315 [1.000] -32.9864 [1.000] -32.9863 [1.000] 15.1983 [1.000] 15.1983 [1.000] -[kpt 27 35 2] 16.5565 [1.000] 16.5565 [1.000] 17.0204 [1.000] 17.0204 [1.000] 19.6354 [0.000] -[kpt 27 35 3] 19.6355 [0.000] 20.2067 [0.000] 20.2067 [0.000] 22.2797 [0.000] 22.2798 [0.000] -[kpt 27 35 4] 30.0908 [0.000] 30.0909 [0.000] 30.7953 [0.000] 30.7954 [0.000] +[kpt 27 15 0] -67.0028 [1.000] -67.0028 [1.000] -33.3151 [1.000] -33.3151 [1.000] -33.1315 [1.000] +[kpt 27 15 1] -33.1315 [1.000] -32.9863 [1.000] -32.9863 [1.000] 15.1984 [1.000] 15.1984 [1.000] +[kpt 27 15 2] 16.5566 [1.000] 16.5566 [1.000] 17.0205 [1.000] 17.0205 [1.000] 19.6355 [0.000] +[kpt 27 15 3] 19.6355 [0.000] 20.2068 [0.000] 20.2068 [0.000] 22.2798 [0.000] 22.2798 [0.000] +[kpt 27 15 4] 30.0909 [0.000] 30.0910 [0.000] 30.7954 [0.000] 30.7954 [0.000] @@ -8477,19 +4545,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 28 35 0] -69.9108 [1.000] -69.8967 [1.000] -36.1087 [1.000] -36.1081 [1.000] -35.9996 [1.000] -[kpt 28 35 1] -35.9012 [1.000] -35.8306 [1.000] -35.8230 [1.000] 14.0262 [1.000] 14.2000 [1.000] -[kpt 28 35 2] 14.7486 [1.000] 14.8400 [1.000] 15.3616 [1.000] 15.4802 [1.000] 17.1928 [1.000] -[kpt 28 35 3] 17.2076 [1.000] 17.2821 [1.000] 17.5397 [1.000] 20.1470 [0.000] 23.0329 [0.000] -[kpt 28 35 4] 25.7169 [0.000] 29.0215 [0.000] 29.1008 [0.000] 32.5502 [0.000] +[kpt 28 15 0] -69.9108 [1.000] -69.8967 [1.000] -36.1087 [1.000] -36.1081 [1.000] -35.9995 [1.000] +[kpt 28 15 1] -35.9011 [1.000] -35.8305 [1.000] -35.8230 [1.000] 14.0262 [1.000] 14.2000 [1.000] +[kpt 28 15 2] 14.7486 [1.000] 14.8400 [1.000] 15.3615 [1.000] 15.4802 [1.000] 17.1928 [1.000] +[kpt 28 15 3] 17.2076 [1.000] 17.2822 [1.000] 17.5397 [1.000] 20.1470 [0.000] 23.0329 [0.000] +[kpt 28 15 4] 25.7169 [0.000] 29.0215 [0.000] 29.1008 [0.000] 32.5502 [0.000] ------------ SPIN DOWN -------------- -[kpt 28 35 0] -67.0093 [1.000] -66.9938 [1.000] -33.3137 [1.000] -33.3133 [1.000] -33.1902 [1.000] -[kpt 28 35 1] -33.0798 [1.000] -33.0013 [1.000] -32.9923 [1.000] 15.0023 [1.000] 15.7281 [1.000] -[kpt 28 35 2] 16.5546 [1.000] 16.5824 [1.000] 16.7902 [1.000] 16.9548 [1.000] 19.8282 [0.000] -[kpt 28 35 3] 19.9355 [0.000] 20.1284 [0.000] 20.1795 [0.000] 22.0562 [0.000] 24.3290 [0.000] -[kpt 28 35 4] 26.9911 [0.000] 29.8542 [0.000] 30.0347 [0.000] 33.1520 [0.000] +[kpt 28 15 0] -67.0093 [1.000] -66.9938 [1.000] -33.3136 [1.000] -33.3132 [1.000] -33.1902 [1.000] +[kpt 28 15 1] -33.0798 [1.000] -33.0012 [1.000] -32.9923 [1.000] 15.0024 [1.000] 15.7281 [1.000] +[kpt 28 15 2] 16.5546 [1.000] 16.5825 [1.000] 16.7903 [1.000] 16.9548 [1.000] 19.8282 [0.000] +[kpt 28 15 3] 19.9356 [0.000] 20.1284 [0.000] 20.1796 [0.000] 22.0563 [0.000] 24.3291 [0.000] +[kpt 28 15 4] 26.9911 [0.000] 29.8543 [0.000] 30.0348 [0.000] 33.1521 [0.000] @@ -8499,19 +4567,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 29 35 0] -69.9030 [1.000] -69.9030 [1.000] -36.1175 [1.000] -36.1174 [1.000] -35.9490 [1.000] -[kpt 29 35 1] -35.9490 [1.000] -35.8265 [1.000] -35.8265 [1.000] 14.0492 [1.000] 14.0493 [1.000] -[kpt 29 35 2] 14.7338 [1.000] 14.7338 [1.000] 15.7452 [1.000] 15.7453 [1.000] 17.2000 [1.000] -[kpt 29 35 3] 17.2001 [1.000] 17.3965 [1.000] 17.3966 [1.000] 21.5390 [0.000] 21.5391 [0.000] -[kpt 29 35 4] 26.8974 [0.000] 26.8974 [0.000] 30.7192 [0.000] 30.7193 [0.000] +[kpt 29 15 0] -69.9029 [1.000] -69.9029 [1.000] -36.1174 [1.000] -36.1174 [1.000] -35.9490 [1.000] +[kpt 29 15 1] -35.9490 [1.000] -35.8265 [1.000] -35.8265 [1.000] 14.0492 [1.000] 14.0492 [1.000] +[kpt 29 15 2] 14.7338 [1.000] 14.7338 [1.000] 15.7452 [1.000] 15.7452 [1.000] 17.2001 [1.000] +[kpt 29 15 3] 17.2001 [1.000] 17.3966 [1.000] 17.3966 [1.000] 21.5390 [0.000] 21.5390 [0.000] +[kpt 29 15 4] 26.8973 [0.000] 26.8974 [0.000] 30.7192 [0.000] 30.7192 [0.000] ------------ SPIN DOWN -------------- -[kpt 29 35 0] -67.0007 [1.000] -67.0007 [1.000] -33.3238 [1.000] -33.3238 [1.000] -33.1334 [1.000] -[kpt 29 35 1] -33.1334 [1.000] -32.9966 [1.000] -32.9966 [1.000] 15.4137 [1.000] 15.4137 [1.000] -[kpt 29 35 2] 16.4941 [1.000] 16.4941 [1.000] 17.0663 [1.000] 17.0663 [1.000] 19.9048 [0.000] -[kpt 29 35 3] 19.9048 [0.000] 20.1980 [0.000] 20.1980 [0.000] 23.1124 [0.000] 23.1125 [0.000] -[kpt 29 35 4] 28.0348 [0.000] 28.0349 [0.000] 31.4399 [0.000] 31.4399 [0.000] +[kpt 29 15 0] -67.0007 [1.000] -67.0007 [1.000] -33.3238 [1.000] -33.3237 [1.000] -33.1334 [1.000] +[kpt 29 15 1] -33.1334 [1.000] -32.9966 [1.000] -32.9966 [1.000] 15.4137 [1.000] 15.4137 [1.000] +[kpt 29 15 2] 16.4941 [1.000] 16.4941 [1.000] 17.0664 [1.000] 17.0664 [1.000] 19.9049 [0.000] +[kpt 29 15 3] 19.9049 [0.000] 20.1980 [0.000] 20.1980 [0.000] 23.1125 [0.000] 23.1125 [0.000] +[kpt 29 15 4] 28.0349 [0.000] 28.0349 [0.000] 31.4399 [0.000] 31.4400 [0.000] @@ -8521,19 +4589,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.250000 0.500000 0 ------------- SPIN UP --------------- -[kpt 30 35 0] -69.9022 [1.000] -69.9022 [1.000] -36.1229 [1.000] -36.1229 [1.000] -35.9446 [1.000] -[kpt 30 35 1] -35.9446 [1.000] -35.8329 [1.000] -35.8329 [1.000] 13.9780 [1.000] 13.9780 [1.000] -[kpt 30 35 2] 14.6492 [1.000] 14.6492 [1.000] 16.0994 [1.000] 16.0994 [1.000] 17.2542 [1.000] -[kpt 30 35 3] 17.2542 [1.000] 17.3264 [1.000] 17.3264 [1.000] 22.1762 [0.000] 22.1762 [0.000] -[kpt 30 35 4] 25.6975 [0.000] 25.6976 [0.000] 31.9909 [0.000] 31.9909 [0.000] +[kpt 30 15 0] -69.9022 [1.000] -69.9022 [1.000] -36.1229 [1.000] -36.1229 [1.000] -35.9446 [1.000] +[kpt 30 15 1] -35.9445 [1.000] -35.8329 [1.000] -35.8329 [1.000] 13.9779 [1.000] 13.9779 [1.000] +[kpt 30 15 2] 14.6492 [1.000] 14.6492 [1.000] 16.0994 [1.000] 16.0994 [1.000] 17.2542 [1.000] +[kpt 30 15 3] 17.2542 [1.000] 17.3264 [1.000] 17.3264 [1.000] 22.1761 [0.000] 22.1761 [0.000] +[kpt 30 15 4] 25.6975 [0.000] 25.6975 [0.000] 31.9908 [0.000] 31.9908 [0.000] ------------ SPIN DOWN -------------- -[kpt 30 35 0] -66.9998 [1.000] -66.9998 [1.000] -33.3301 [1.000] -33.3301 [1.000] -33.1282 [1.000] -[kpt 30 35 1] -33.1282 [1.000] -33.0041 [1.000] -33.0041 [1.000] 15.3967 [1.000] 15.3967 [1.000] -[kpt 30 35 2] 16.4194 [1.000] 16.4194 [1.000] 17.3330 [1.000] 17.3330 [1.000] 19.9954 [0.000] -[kpt 30 35 3] 19.9954 [0.000] 20.2037 [0.000] 20.2037 [0.000] 23.5178 [0.000] 23.5178 [0.000] -[kpt 30 35 4] 27.0368 [0.000] 27.0368 [0.000] 32.5878 [0.000] 32.5878 [0.000] +[kpt 30 15 0] -66.9998 [1.000] -66.9998 [1.000] -33.3300 [1.000] -33.3300 [1.000] -33.1282 [1.000] +[kpt 30 15 1] -33.1282 [1.000] -33.0041 [1.000] -33.0040 [1.000] 15.3967 [1.000] 15.3967 [1.000] +[kpt 30 15 2] 16.4195 [1.000] 16.4195 [1.000] 17.3331 [1.000] 17.3331 [1.000] 19.9954 [0.000] +[kpt 30 15 3] 19.9954 [0.000] 20.2038 [0.000] 20.2038 [0.000] 23.5179 [0.000] 23.5179 [0.000] +[kpt 30 15 4] 27.0368 [0.000] 27.0369 [0.000] 32.5879 [0.000] 32.5880 [0.000] @@ -8543,19 +4611,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 31 35 0] -69.9057 [1.000] -69.8981 [1.000] -36.0937 [1.000] -36.0434 [1.000] -36.0434 [1.000] -[kpt 31 35 1] -35.8928 [1.000] -35.8928 [1.000] -35.8421 [1.000] 14.3689 [1.000] 14.7170 [1.000] -[kpt 31 35 2] 14.7170 [1.000] 14.8770 [1.000] 15.1003 [1.000] 15.1003 [1.000] 17.2865 [1.000] -[kpt 31 35 3] 17.2865 [1.000] 17.3409 [1.000] 17.3409 [1.000] 21.5292 [0.000] 25.0641 [0.000] -[kpt 31 35 4] 25.0641 [0.000] 27.5286 [0.000] 29.8636 [0.000] 29.8636 [0.000] +[kpt 31 15 0] -69.9057 [1.000] -69.8981 [1.000] -36.0937 [1.000] -36.0434 [1.000] -36.0434 [1.000] +[kpt 31 15 1] -35.8928 [1.000] -35.8928 [1.000] -35.8421 [1.000] 14.3689 [1.000] 14.7170 [1.000] +[kpt 31 15 2] 14.7170 [1.000] 14.8769 [1.000] 15.1003 [1.000] 15.1003 [1.000] 17.2865 [1.000] +[kpt 31 15 3] 17.2865 [1.000] 17.3409 [1.000] 17.3409 [1.000] 21.5292 [0.000] 25.0641 [0.000] +[kpt 31 15 4] 25.0641 [0.000] 27.5286 [0.000] 29.8635 [0.000] 29.8635 [0.000] ------------ SPIN DOWN -------------- -[kpt 31 35 0] -67.0037 [1.000] -66.9953 [1.000] -33.2970 [1.000] -33.2402 [1.000] -33.2402 [1.000] -[kpt 31 35 1] -33.0711 [1.000] -33.0711 [1.000] -33.0139 [1.000] 15.8212 [1.000] 16.0112 [1.000] -[kpt 31 35 2] 16.4148 [1.000] 16.4148 [1.000] 16.6043 [1.000] 16.6043 [1.000] 20.0866 [0.000] -[kpt 31 35 3] 20.0866 [0.000] 20.1185 [0.000] 20.1185 [0.000] 23.2126 [0.000] 26.2202 [0.000] -[kpt 31 35 4] 26.2202 [0.000] 28.5108 [0.000] 30.6808 [0.000] 30.6808 [0.000] +[kpt 31 15 0] -67.0036 [1.000] -66.9952 [1.000] -33.2970 [1.000] -33.2402 [1.000] -33.2402 [1.000] +[kpt 31 15 1] -33.0711 [1.000] -33.0711 [1.000] -33.0139 [1.000] 15.8213 [1.000] 16.0112 [1.000] +[kpt 31 15 2] 16.4149 [1.000] 16.4149 [1.000] 16.6044 [1.000] 16.6044 [1.000] 20.0866 [0.000] +[kpt 31 15 3] 20.0866 [0.000] 20.1185 [0.000] 20.1185 [0.000] 23.2127 [0.000] 26.2203 [0.000] +[kpt 31 15 4] 26.2203 [0.000] 28.5109 [0.000] 30.6809 [0.000] 30.6809 [0.000] @@ -8565,19 +4633,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 32]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 32 35 0] -69.9011 [1.000] -69.9011 [1.000] -36.0748 [1.000] -36.0748 [1.000] -35.9675 [1.000] -[kpt 32 35 1] -35.9675 [1.000] -35.8695 [1.000] -35.8694 [1.000] 14.4500 [1.000] 14.4500 [1.000] -[kpt 32 35 2] 14.8231 [1.000] 14.8232 [1.000] 15.2727 [1.000] 15.2727 [1.000] 17.2918 [1.000] -[kpt 32 35 3] 17.2919 [1.000] 17.3463 [1.000] 17.3463 [1.000] 23.1720 [0.000] 23.1720 [0.000] -[kpt 32 35 4] 27.3539 [0.000] 27.3540 [0.000] 28.4864 [0.000] 28.4865 [0.000] +[kpt 32 15 0] -69.9011 [1.000] -69.9011 [1.000] -36.0748 [1.000] -36.0748 [1.000] -35.9674 [1.000] +[kpt 32 15 1] -35.9674 [1.000] -35.8694 [1.000] -35.8694 [1.000] 14.4500 [1.000] 14.4500 [1.000] +[kpt 32 15 2] 14.8231 [1.000] 14.8231 [1.000] 15.2726 [1.000] 15.2727 [1.000] 17.2919 [1.000] +[kpt 32 15 3] 17.2919 [1.000] 17.3464 [1.000] 17.3464 [1.000] 23.1720 [0.000] 23.1720 [0.000] +[kpt 32 15 4] 27.3539 [0.000] 27.3539 [0.000] 28.4864 [0.000] 28.4864 [0.000] ------------ SPIN DOWN -------------- -[kpt 32 35 0] -66.9986 [1.000] -66.9986 [1.000] -33.2758 [1.000] -33.2758 [1.000] -33.1549 [1.000] -[kpt 32 35 1] -33.1549 [1.000] -33.0449 [1.000] -33.0449 [1.000] 15.9882 [1.000] 15.9882 [1.000] -[kpt 32 35 2] 16.4132 [1.000] 16.4132 [1.000] 16.6489 [1.000] 16.6489 [1.000] 20.0935 [0.000] -[kpt 32 35 3] 20.0935 [0.000] 20.1941 [0.000] 20.1941 [0.000] 24.5513 [0.000] 24.5514 [0.000] -[kpt 32 35 4] 28.3512 [0.000] 28.3512 [0.000] 29.3573 [0.000] 29.3574 [0.000] +[kpt 32 15 0] -66.9986 [1.000] -66.9986 [1.000] -33.2758 [1.000] -33.2758 [1.000] -33.1549 [1.000] +[kpt 32 15 1] -33.1548 [1.000] -33.0448 [1.000] -33.0448 [1.000] 15.9882 [1.000] 15.9882 [1.000] +[kpt 32 15 2] 16.4133 [1.000] 16.4133 [1.000] 16.6490 [1.000] 16.6490 [1.000] 20.0935 [0.000] +[kpt 32 15 3] 20.0935 [0.000] 20.1942 [0.000] 20.1942 [0.000] 24.5514 [0.000] 24.5514 [0.000] +[kpt 32 15 4] 28.3512 [0.000] 28.3513 [0.000] 29.3574 [0.000] 29.3574 [0.000] @@ -8587,19 +4655,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 33]: 0.375000 0.500000 0 ------------- SPIN UP --------------- -[kpt 33 35 0] -69.9004 [1.000] -69.9004 [1.000] -36.0549 [1.000] -36.0549 [1.000] -35.9667 [1.000] -[kpt 33 35 1] -35.9667 [1.000] -35.8979 [1.000] -35.8979 [1.000] 14.5990 [1.000] 14.5990 [1.000] -[kpt 33 35 2] 14.6767 [1.000] 14.6767 [1.000] 15.3389 [1.000] 15.3389 [1.000] 17.3204 [1.000] -[kpt 33 35 3] 17.3204 [1.000] 17.3392 [1.000] 17.3392 [1.000] 24.3502 [0.000] 24.3502 [0.000] -[kpt 33 35 4] 26.1878 [0.000] 26.1878 [0.000] 29.2992 [0.000] 29.2992 [0.000] +[kpt 33 15 0] -69.9004 [1.000] -69.9003 [1.000] -36.0549 [1.000] -36.0548 [1.000] -35.9666 [1.000] +[kpt 33 15 1] -35.9666 [1.000] -35.8979 [1.000] -35.8979 [1.000] 14.5990 [1.000] 14.5990 [1.000] +[kpt 33 15 2] 14.6767 [1.000] 14.6767 [1.000] 15.3389 [1.000] 15.3389 [1.000] 17.3204 [1.000] +[kpt 33 15 3] 17.3204 [1.000] 17.3392 [1.000] 17.3392 [1.000] 24.3501 [0.000] 24.3502 [0.000] +[kpt 33 15 4] 26.1877 [0.000] 26.1878 [0.000] 29.2992 [0.000] 29.2992 [0.000] ------------ SPIN DOWN -------------- -[kpt 33 35 0] -66.9978 [1.000] -66.9978 [1.000] -33.2535 [1.000] -33.2535 [1.000] -33.1540 [1.000] -[kpt 33 35 1] -33.1539 [1.000] -33.0771 [1.000] -33.0770 [1.000] 16.0890 [1.000] 16.0890 [1.000] -[kpt 33 35 2] 16.3282 [1.000] 16.3282 [1.000] 16.7283 [1.000] 16.7283 [1.000] 20.1541 [0.000] -[kpt 33 35 3] 20.1541 [0.000] 20.2210 [0.000] 20.2210 [0.000] 25.5190 [0.000] 25.5190 [0.000] -[kpt 33 35 4] 27.3292 [0.000] 27.3292 [0.000] 30.1242 [0.000] 30.1242 [0.000] +[kpt 33 15 0] -66.9977 [1.000] -66.9977 [1.000] -33.2535 [1.000] -33.2535 [1.000] -33.1539 [1.000] +[kpt 33 15 1] -33.1539 [1.000] -33.0770 [1.000] -33.0770 [1.000] 16.0890 [1.000] 16.0890 [1.000] +[kpt 33 15 2] 16.3283 [1.000] 16.3283 [1.000] 16.7283 [1.000] 16.7283 [1.000] 20.1541 [0.000] +[kpt 33 15 3] 20.1541 [0.000] 20.2210 [0.000] 20.2210 [0.000] 25.5190 [0.000] 25.5190 [0.000] +[kpt 33 15 4] 27.3293 [0.000] 27.3293 [0.000] 30.1242 [0.000] 30.1243 [0.000] @@ -8609,66 +4677,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 34]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 34 35 0] -69.8996 [1.000] -69.8996 [1.000] -35.9758 [1.000] -35.9758 [1.000] -35.9758 [1.000] -[kpt 34 35 1] -35.9757 [1.000] -35.9757 [1.000] -35.9757 [1.000] 14.8800 [1.000] 14.8800 [1.000] -[kpt 34 35 2] 14.8800 [1.000] 14.8800 [1.000] 14.8800 [1.000] 14.8800 [1.000] 17.3445 [1.000] -[kpt 34 35 3] 17.3445 [1.000] 17.3445 [1.000] 17.3445 [1.000] 26.7348 [0.000] 26.7348 [0.000] -[kpt 34 35 4] 26.7348 [0.000] 26.7349 [0.000] 26.7349 [0.000] 26.7349 [0.000] +[kpt 34 15 0] -69.8996 [1.000] -69.8996 [1.000] -35.9757 [1.000] -35.9757 [1.000] -35.9757 [1.000] +[kpt 34 15 1] -35.9757 [1.000] -35.9757 [1.000] -35.9757 [1.000] 14.8800 [1.000] 14.8800 [1.000] +[kpt 34 15 2] 14.8800 [1.000] 14.8800 [1.000] 14.8800 [1.000] 14.8800 [1.000] 17.3445 [1.000] +[kpt 34 15 3] 17.3445 [1.000] 17.3445 [1.000] 17.3445 [1.000] 26.7348 [0.000] 26.7348 [0.000] +[kpt 34 15 4] 26.7348 [0.000] 26.7348 [0.000] 26.7348 [0.000] 26.7348 [0.000] ------------ SPIN DOWN -------------- -[kpt 34 35 0] -66.9969 [1.000] -66.9969 [1.000] -33.1645 [1.000] -33.1645 [1.000] -33.1645 [1.000] -[kpt 34 35 1] -33.1645 [1.000] -33.1645 [1.000] -33.1645 [1.000] 16.4029 [1.000] 16.4029 [1.000] -[kpt 34 35 2] 16.4029 [1.000] 16.4030 [1.000] 16.4030 [1.000] 16.4030 [1.000] 20.2282 [0.000] -[kpt 34 35 3] 20.2282 [0.000] 20.2282 [0.000] 20.2282 [0.000] 27.7416 [0.000] 27.7416 [0.000] -[kpt 34 35 4] 27.7416 [0.000] 27.7417 [0.000] 27.7417 [0.000] 27.7417 [0.000] +[kpt 34 15 0] -66.9969 [1.000] -66.9969 [1.000] -33.1645 [1.000] -33.1645 [1.000] -33.1645 [1.000] +[kpt 34 15 1] -33.1645 [1.000] -33.1645 [1.000] -33.1645 [1.000] 16.4030 [1.000] 16.4030 [1.000] +[kpt 34 15 2] 16.4030 [1.000] 16.4030 [1.000] 16.4030 [1.000] 16.4030 [1.000] 20.2282 [0.000] +[kpt 34 15 3] 20.2282 [0.000] 20.2282 [0.000] 20.2282 [0.000] 27.7417 [0.000] 27.7417 [0.000] +[kpt 34 15 4] 27.7417 [0.000] 27.7417 [0.000] 27.7417 [0.000] 27.7418 [0.000] Total charge in supercell = 31.99997003 - quench: [md: 0/100 scf: 35/200 step time: 1.65 scf time: 54.90 secs RMS[dV]: 3.03e-06 ] - - -average potential = 1.98e-17 -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 4 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps - -FERMI ENERGY = 18.15697745 eV -@@ EIGENVALUE SUM = -15.943610 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.369953 Ha -@@ VXC = -35.187953 Ha -@@ EXC = -29.232010 Ha -@@ TOTAL ENERGY = -250.348410 Ha -@@ estimated error = 1.73e-11 Ha -@@ TOTAL MAGNETIZATION = 4.51543507 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.79407481 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 36/200 step time: 1.73 scf time: 56.64 secs RMS[dV]: 5.64e-06 ] + quench: [md: 0/100 scf: 15/200 step time: 2.21 scf time: 36.08 secs RMS[dV]: 9.59e-07 ] - Convergence criterion reached: Energy variation (7.07e-13) is lower than threshold (1.00e-12) + Convergence criterion reached: potential RMS (9.59e-07) is lower than threshold (1.00e-06) potential convergence has been achieved. stopping ... -[ 0 37 37 58 ] Quench.cpp: final total energy from eig sum = -250.34841030 Ha +[ 0 16 16 39 ] common_prototypes1.h: +final total energy from eig sum = -250.34839904 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 @@ -8676,19 +4711,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 37 0] -69.9830 [1.000] -69.8471 [1.000] -36.0705 [1.000] -36.0705 [1.000] -36.0705 [1.000] -[kpt 0 37 1] -35.7754 [1.000] -35.7754 [1.000] -35.7754 [1.000] 9.6656 [1.000] 13.3270 [1.000] -[kpt 0 37 2] 13.3270 [1.000] 15.8064 [1.000] 15.8064 [1.000] 15.8064 [1.000] 17.1170 [1.000] -[kpt 0 37 3] 17.1170 [1.000] 18.2329 [0.001] 18.2329 [0.001] 18.2329 [0.001] 27.9612 [0.000] -[kpt 0 37 4] 27.9612 [0.000] 27.9612 [0.000] 33.7770 [0.000] 33.7770 [0.000] +[kpt 0 16 0] -69.9830 [1.000] -69.8471 [1.000] -36.0706 [1.000] -36.0706 [1.000] -36.0706 [1.000] +[kpt 0 16 1] -35.7754 [1.000] -35.7754 [1.000] -35.7754 [1.000] 9.6657 [1.000] 13.3271 [1.000] +[kpt 0 16 2] 13.3271 [1.000] 15.8064 [1.000] 15.8064 [1.000] 15.8064 [1.000] 17.1170 [1.000] +[kpt 0 16 3] 17.1170 [1.000] 18.2329 [0.001] 18.2329 [0.001] 18.2329 [0.001] 27.9613 [0.000] +[kpt 0 16 4] 27.9613 [0.000] 27.9613 [0.000] 33.7771 [0.000] 33.7771 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 37 0] -67.0893 [1.000] -66.9396 [1.000] -33.2678 [1.000] -33.2678 [1.000] -33.2678 [1.000] -[kpt 0 37 1] -32.9390 [1.000] -32.9390 [1.000] -32.9390 [1.000] 9.8146 [1.000] 15.1425 [1.000] -[kpt 0 37 2] 15.1425 [1.000] 17.9340 [1.000] 17.9340 [1.000] 17.9340 [1.000] 19.9147 [0.000] -[kpt 0 37 3] 19.9147 [0.000] 20.6922 [0.000] 20.6922 [0.000] 20.6922 [0.000] 28.2531 [0.000] -[kpt 0 37 4] 28.2531 [0.000] 28.2531 [0.000] 34.8692 [0.000] 34.8692 [0.000] +[kpt 0 16 0] -67.0893 [1.000] -66.9396 [1.000] -33.2678 [1.000] -33.2678 [1.000] -33.2678 [1.000] +[kpt 0 16 1] -32.9390 [1.000] -32.9390 [1.000] -32.9390 [1.000] 9.8146 [1.000] 15.1425 [1.000] +[kpt 0 16 2] 15.1425 [1.000] 17.9340 [1.000] 17.9340 [1.000] 17.9340 [1.000] 19.9147 [0.000] +[kpt 0 16 3] 19.9147 [0.000] 20.6922 [0.000] 20.6922 [0.000] 20.6922 [0.000] 28.2530 [0.000] +[kpt 0 16 4] 28.2530 [0.000] 28.2530 [0.000] 34.8692 [0.000] 34.8692 [0.000] @@ -8698,19 +4733,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 37 0] -69.9771 [1.000] -69.8515 [1.000] -36.0687 [1.000] -36.0587 [1.000] -36.0587 [1.000] -[kpt 1 37 1] -35.7962 [1.000] -35.7860 [1.000] -35.7860 [1.000] 9.9882 [1.000] 13.4647 [1.000] -[kpt 1 37 2] 13.4653 [1.000] 15.8052 [1.000] 15.8052 [1.000] 15.8942 [1.000] 16.9708 [1.000] -[kpt 1 37 3] 17.1740 [1.000] 17.9703 [1.000] 17.9703 [1.000] 18.1361 [1.036] 26.0669 [0.000] -[kpt 1 37 4] 28.5653 [0.000] 28.5653 [0.000] 33.8639 [0.000] 34.9941 [0.000] +[kpt 1 16 0] -69.9771 [1.000] -69.8515 [1.000] -36.0687 [1.000] -36.0587 [1.000] -36.0587 [1.000] +[kpt 1 16 1] -35.7963 [1.000] -35.7860 [1.000] -35.7860 [1.000] 9.9882 [1.000] 13.4647 [1.000] +[kpt 1 16 2] 13.4654 [1.000] 15.8052 [1.000] 15.8052 [1.000] 15.8942 [1.000] 16.9708 [1.000] +[kpt 1 16 3] 17.1740 [1.000] 17.9703 [1.000] 17.9703 [1.000] 18.1361 [1.036] 26.0669 [0.000] +[kpt 1 16 4] 28.5653 [0.000] 28.5653 [0.000] 33.8640 [0.000] 34.9942 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 37 0] -67.0827 [1.000] -66.9445 [1.000] -33.2663 [1.000] -33.2546 [1.000] -33.2546 [1.000] -[kpt 1 37 1] -32.9627 [1.000] -32.9507 [1.000] -32.9507 [1.000] 10.1399 [1.000] 15.2487 [1.000] -[kpt 1 37 2] 15.3071 [1.000] 17.9192 [1.000] 17.9192 [1.000] 18.0325 [1.000] 19.7212 [0.000] -[kpt 1 37 3] 19.9868 [0.000] 20.3344 [0.000] 20.3344 [0.000] 20.5807 [0.000] 26.6519 [0.000] -[kpt 1 37 4] 28.9560 [0.000] 28.9560 [0.000] 34.9264 [0.000] 35.8665 [0.000] +[kpt 1 16 0] -67.0827 [1.000] -66.9445 [1.000] -33.2663 [1.000] -33.2546 [1.000] -33.2546 [1.000] +[kpt 1 16 1] -32.9627 [1.000] -32.9507 [1.000] -32.9507 [1.000] 10.1399 [1.000] 15.2487 [1.000] +[kpt 1 16 2] 15.3071 [1.000] 17.9192 [1.000] 17.9192 [1.000] 18.0325 [1.000] 19.7213 [0.000] +[kpt 1 16 3] 19.9869 [0.000] 20.3344 [0.000] 20.3344 [0.000] 20.5807 [0.000] 26.6519 [0.000] +[kpt 1 16 4] 28.9559 [0.000] 28.9559 [0.000] 34.9264 [0.000] 35.8665 [0.000] @@ -8720,19 +4755,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 2 37 0] -69.9606 [1.000] -69.8644 [1.000] -36.0594 [1.000] -36.0252 [1.000] -36.0252 [1.000] -[kpt 2 37 1] -35.8512 [1.000] -35.8165 [1.000] -35.8165 [1.000] 10.9069 [1.000] 13.7827 [1.000] -[kpt 2 37 2] 13.8608 [1.000] 15.8317 [1.000] 15.8317 [1.000] 16.1463 [1.000] 16.5526 [1.000] -[kpt 2 37 3] 17.3358 [1.000] 17.3704 [1.000] 17.3704 [1.000] 17.8623 [1.000] 22.9535 [0.000] -[kpt 2 37 4] 30.1764 [0.000] 30.1764 [0.000] 34.1439 [0.000] 35.9933 [0.000] +[kpt 2 16 0] -69.9606 [1.000] -69.8645 [1.000] -36.0594 [1.000] -36.0252 [1.000] -36.0252 [1.000] +[kpt 2 16 1] -35.8513 [1.000] -35.8165 [1.000] -35.8165 [1.000] 10.9070 [1.000] 13.7827 [1.000] +[kpt 2 16 2] 13.8608 [1.000] 15.8317 [1.000] 15.8317 [1.000] 16.1463 [1.000] 16.5526 [1.000] +[kpt 2 16 3] 17.3358 [1.000] 17.3703 [1.000] 17.3703 [1.000] 17.8622 [1.000] 22.9535 [0.000] +[kpt 2 16 4] 30.1765 [0.000] 30.1765 [0.000] 34.1440 [0.000] 35.9934 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 37 0] -67.0645 [1.000] -66.9587 [1.000] -33.2572 [1.000] -33.2172 [1.000] -33.2172 [1.000] -[kpt 2 37 1] -33.0253 [1.000] -32.9846 [1.000] -32.9846 [1.000] 11.0754 [1.000] 15.4107 [1.000] -[kpt 2 37 2] 15.7840 [1.000] 17.9143 [1.000] 17.9143 [1.000] 18.3158 [0.000] 19.1715 [0.000] -[kpt 2 37 3] 19.5757 [0.000] 19.5757 [0.000] 20.1731 [0.000] 20.2659 [0.000] 23.9701 [0.000] -[kpt 2 37 4] 30.7355 [0.000] 30.7355 [0.000] 35.1175 [0.000] 36.6976 [0.000] +[kpt 2 16 0] -67.0645 [1.000] -66.9587 [1.000] -33.2571 [1.000] -33.2172 [1.000] -33.2172 [1.000] +[kpt 2 16 1] -33.0253 [1.000] -32.9845 [1.000] -32.9845 [1.000] 11.0754 [1.000] 15.4107 [1.000] +[kpt 2 16 2] 15.7840 [1.000] 17.9143 [1.000] 17.9143 [1.000] 18.3159 [0.000] 19.1715 [0.000] +[kpt 2 16 3] 19.5757 [0.000] 19.5757 [0.000] 20.1731 [0.000] 20.2659 [0.000] 23.9701 [0.000] +[kpt 2 16 4] 30.7354 [0.000] 30.7354 [0.000] 35.1175 [0.000] 36.6976 [0.000] @@ -8742,19 +4777,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 3 37 0] -69.9368 [1.000] -69.8847 [1.000] -36.0343 [1.000] -35.9758 [1.000] -35.9758 [1.000] -[kpt 3 37 1] -35.9219 [1.000] -35.8628 [1.000] -35.8628 [1.000] 12.2338 [1.000] 13.9621 [1.000] -[kpt 3 37 2] 14.4640 [1.000] 15.9252 [1.000] 15.9566 [1.000] 15.9566 [1.000] 16.5290 [1.000] -[kpt 3 37 3] 16.7377 [1.000] 16.7377 [1.000] 17.4578 [1.000] 17.6377 [1.000] 20.1938 [0.000] -[kpt 3 37 4] 32.4474 [0.000] 32.4474 [0.000] 34.6741 [0.000] 36.6948 [0.000] +[kpt 3 16 0] -69.9368 [1.000] -69.8848 [1.000] -36.0344 [1.000] -35.9759 [1.000] -35.9759 [1.000] +[kpt 3 16 1] -35.9219 [1.000] -35.8629 [1.000] -35.8629 [1.000] 12.2339 [1.000] 13.9621 [1.000] +[kpt 3 16 2] 14.4640 [1.000] 15.9252 [1.000] 15.9566 [1.000] 15.9566 [1.000] 16.5290 [1.000] +[kpt 3 16 3] 16.7377 [1.000] 16.7377 [1.000] 17.4577 [1.000] 17.6376 [1.000] 20.1938 [0.000] +[kpt 3 16 4] 32.4474 [0.000] 32.4474 [0.000] 34.6742 [0.000] 36.6948 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 37 0] -67.0382 [1.000] -66.9809 [1.000] -33.2305 [1.000] -33.1620 [1.000] -33.1620 [1.000] -[kpt 3 37 1] -33.1053 [1.000] -33.0361 [1.000] -33.0361 [1.000] 12.4827 [1.000] 15.1488 [1.000] -[kpt 3 37 2] 16.5201 [1.000] 18.0114 [1.000] 18.0114 [1.000] 18.3579 [0.000] 18.7475 [0.000] -[kpt 3 37 3] 18.8360 [0.000] 18.8360 [0.000] 19.8027 [0.000] 20.4208 [0.000] 21.8624 [0.000] -[kpt 3 37 4] 33.1242 [0.000] 33.1242 [0.000] 35.5009 [0.000] 37.2395 [0.000] +[kpt 3 16 0] -67.0382 [1.000] -66.9809 [1.000] -33.2305 [1.000] -33.1620 [1.000] -33.1620 [1.000] +[kpt 3 16 1] -33.1053 [1.000] -33.0361 [1.000] -33.0361 [1.000] 12.4827 [1.000] 15.1488 [1.000] +[kpt 3 16 2] 16.5201 [1.000] 18.0114 [1.000] 18.0114 [1.000] 18.3580 [0.000] 18.7475 [0.000] +[kpt 3 16 3] 18.8360 [0.000] 18.8360 [0.000] 19.8027 [0.000] 20.4208 [0.000] 21.8624 [0.000] +[kpt 3 16 4] 33.1241 [0.000] 33.1241 [0.000] 35.5009 [0.000] 37.2395 [0.000] @@ -8764,19 +4799,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 4 37 0] -69.9100 [1.000] -69.9100 [1.000] -35.9875 [1.000] -35.9874 [1.000] -35.9187 [1.000] -[kpt 4 37 1] -35.9187 [1.000] -35.9187 [1.000] -35.9187 [1.000] 13.4784 [1.000] 13.4785 [1.000] -[kpt 4 37 2] 15.1893 [1.000] 15.1893 [1.000] 16.2493 [1.000] 16.2493 [1.000] 16.2494 [1.000] -[kpt 4 37 3] 16.2494 [1.000] 16.9889 [1.000] 16.9889 [1.000] 18.3950 [0.000] 18.3951 [0.000] -[kpt 4 37 4] 35.1182 [0.000] 35.1182 [0.000] 35.1182 [0.000] 35.1182 [0.000] +[kpt 4 16 0] -69.9100 [1.000] -69.9100 [1.000] -35.9875 [1.000] -35.9875 [1.000] -35.9187 [1.000] +[kpt 4 16 1] -35.9187 [1.000] -35.9187 [1.000] -35.9187 [1.000] 13.4785 [1.000] 13.4785 [1.000] +[kpt 4 16 2] 15.1893 [1.000] 15.1893 [1.000] 16.2493 [1.000] 16.2493 [1.000] 16.2494 [1.000] +[kpt 4 16 3] 16.2494 [1.000] 16.9889 [1.000] 16.9889 [1.000] 18.3950 [0.000] 18.3951 [0.000] +[kpt 4 16 4] 35.1182 [0.000] 35.1182 [0.000] 35.1182 [0.000] 35.1182 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 37 0] -67.0087 [1.000] -67.0087 [1.000] -33.1788 [1.000] -33.1788 [1.000] -33.0983 [1.000] -[kpt 4 37 1] -33.0983 [1.000] -33.0983 [1.000] -33.0983 [1.000] 14.0431 [1.000] 14.0432 [1.000] -[kpt 4 37 2] 17.4223 [1.000] 17.4223 [1.000] 18.3028 [0.000] 18.3028 [0.000] 18.3028 [0.000] -[kpt 4 37 3] 18.3028 [0.000] 19.2685 [0.000] 19.2685 [0.000] 20.8211 [0.000] 20.8212 [0.000] -[kpt 4 37 4] 35.8373 [0.000] 35.8373 [0.000] 35.8373 [0.000] 35.8373 [0.000] +[kpt 4 16 0] -67.0087 [1.000] -67.0087 [1.000] -33.1788 [1.000] -33.1788 [1.000] -33.0983 [1.000] +[kpt 4 16 1] -33.0983 [1.000] -33.0983 [1.000] -33.0983 [1.000] 14.0431 [1.000] 14.0431 [1.000] +[kpt 4 16 2] 17.4223 [1.000] 17.4223 [1.000] 18.3027 [0.000] 18.3027 [0.000] 18.3028 [0.000] +[kpt 4 16 3] 18.3028 [0.000] 19.2685 [0.000] 19.2685 [0.000] 20.8212 [0.000] 20.8212 [0.000] +[kpt 4 16 4] 35.8372 [0.000] 35.8372 [0.000] 35.8373 [0.000] 35.8373 [0.000] @@ -8786,19 +4821,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 5 37 0] -69.9716 [1.000] -69.8555 [1.000] -36.0874 [1.000] -36.0477 [1.000] -36.0279 [1.000] -[kpt 5 37 1] -35.8364 [1.000] -35.7957 [1.000] -35.7754 [1.000] 10.3012 [1.000] 13.5810 [1.000] -[kpt 5 37 2] 13.6157 [1.000] 15.6371 [1.000] 15.7780 [1.000] 16.1459 [1.000] 16.9741 [1.000] -[kpt 5 37 3] 17.1319 [1.000] 17.5336 [1.000] 17.7140 [1.000] 18.2721 [0.000] 26.1728 [0.000] -[kpt 5 37 4] 27.0132 [0.000] 29.1119 [0.000] 34.4656 [0.000] 36.1201 [0.000] +[kpt 5 16 0] -69.9716 [1.000] -69.8556 [1.000] -36.0874 [1.000] -36.0477 [1.000] -36.0279 [1.000] +[kpt 5 16 1] -35.8365 [1.000] -35.7958 [1.000] -35.7754 [1.000] 10.3013 [1.000] 13.5810 [1.000] +[kpt 5 16 2] 13.6157 [1.000] 15.6371 [1.000] 15.7780 [1.000] 16.1458 [1.000] 16.9741 [1.000] +[kpt 5 16 3] 17.1319 [1.000] 17.5336 [1.000] 17.7140 [1.000] 18.2721 [0.000] 26.1729 [0.000] +[kpt 5 16 4] 27.0132 [0.000] 29.1119 [0.000] 34.4657 [0.000] 36.1201 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 37 0] -67.0766 [1.000] -66.9489 [1.000] -33.2873 [1.000] -33.2423 [1.000] -33.2205 [1.000] -[kpt 5 37 1] -33.0079 [1.000] -32.9615 [1.000] -32.9390 [1.000] 10.4574 [1.000] 15.4039 [1.000] -[kpt 5 37 2] 15.4130 [1.000] 17.7241 [1.000] 17.8718 [1.000] 18.3101 [0.000] 19.7165 [0.000] -[kpt 5 37 3] 19.8059 [0.000] 19.9319 [0.000] 19.9897 [0.000] 20.7370 [0.000] 26.8444 [0.000] -[kpt 5 37 4] 27.6909 [0.000] 29.5635 [0.000] 35.4007 [0.000] 36.8408 [0.000] +[kpt 5 16 0] -67.0766 [1.000] -66.9489 [1.000] -33.2873 [1.000] -33.2422 [1.000] -33.2205 [1.000] +[kpt 5 16 1] -33.0079 [1.000] -32.9615 [1.000] -32.9390 [1.000] 10.4573 [1.000] 15.4039 [1.000] +[kpt 5 16 2] 15.4130 [1.000] 17.7241 [1.000] 17.8718 [1.000] 18.3101 [0.000] 19.7165 [0.000] +[kpt 5 16 3] 19.8059 [0.000] 19.9319 [0.000] 19.9897 [0.000] 20.7370 [0.000] 26.8443 [0.000] +[kpt 5 16 4] 27.6909 [0.000] 29.5635 [0.000] 35.4007 [0.000] 36.8408 [0.000] @@ -8808,19 +4843,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 6 37 0] -69.9562 [1.000] -69.8673 [1.000] -36.0949 [1.000] -36.0166 [1.000] -35.9821 [1.000] -[kpt 6 37 1] -35.9035 [1.000] -35.8237 [1.000] -35.7885 [1.000] 11.1847 [1.000] 13.8686 [1.000] -[kpt 6 37 2] 14.0032 [1.000] 15.5343 [1.000] 15.7321 [1.000] 16.5157 [1.000] 16.7206 [1.000] -[kpt 6 37 3] 16.8784 [1.000] 17.1653 [1.000] 17.2740 [1.000] 18.1713 [0.047] 23.3045 [0.000] -[kpt 6 37 4] 28.0646 [0.000] 30.6090 [0.000] 34.8566 [0.000] 36.7885 [0.000] +[kpt 6 16 0] -69.9562 [1.000] -69.8674 [1.000] -36.0950 [1.000] -36.0166 [1.000] -35.9822 [1.000] +[kpt 6 16 1] -35.9036 [1.000] -35.8237 [1.000] -35.7885 [1.000] 11.1848 [1.000] 13.8686 [1.000] +[kpt 6 16 2] 14.0032 [1.000] 15.5343 [1.000] 15.7321 [1.000] 16.5156 [1.000] 16.7206 [1.000] +[kpt 6 16 3] 16.8784 [1.000] 17.1653 [1.000] 17.2740 [1.000] 18.1713 [0.047] 23.3045 [0.000] +[kpt 6 16 4] 28.0646 [0.000] 30.6090 [0.000] 34.8567 [0.000] 36.7886 [0.000] ------------ SPIN DOWN -------------- -[kpt 6 37 0] -67.0596 [1.000] -66.9618 [1.000] -33.2966 [1.000] -33.2075 [1.000] -33.1697 [1.000] -[kpt 6 37 1] -33.0836 [1.000] -32.9926 [1.000] -32.9538 [1.000] 11.3665 [1.000] 15.5586 [1.000] -[kpt 6 37 2] 15.8504 [1.000] 17.5840 [1.000] 17.7756 [1.000] 18.7212 [0.000] 19.0232 [0.000] -[kpt 6 37 3] 19.3282 [0.000] 19.3553 [0.000] 20.0986 [0.000] 20.6143 [0.000] 24.3567 [0.000] -[kpt 6 37 4] 28.8928 [0.000] 31.1799 [0.000] 35.6757 [0.000] 37.2566 [0.000] +[kpt 6 16 0] -67.0596 [1.000] -66.9618 [1.000] -33.2966 [1.000] -33.2075 [1.000] -33.1697 [1.000] +[kpt 6 16 1] -33.0836 [1.000] -32.9925 [1.000] -32.9537 [1.000] 11.3665 [1.000] 15.5586 [1.000] +[kpt 6 16 2] 15.8504 [1.000] 17.5840 [1.000] 17.7756 [1.000] 18.7212 [0.000] 19.0232 [0.000] +[kpt 6 16 3] 19.3282 [0.000] 19.3553 [0.000] 20.0986 [0.000] 20.6143 [0.000] 24.3567 [0.000] +[kpt 6 16 4] 28.8927 [0.000] 31.1798 [0.000] 35.6757 [0.000] 37.2566 [0.000] @@ -8830,19 +4865,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 7 37 0] -69.9340 [1.000] -69.8859 [1.000] -36.0810 [1.000] -35.9777 [1.000] -35.9707 [1.000] -[kpt 7 37 1] -35.9286 [1.000] -35.8663 [1.000] -35.8237 [1.000] 12.4287 [1.000] 14.0204 [1.000] -[kpt 7 37 2] 14.5384 [1.000] 15.5779 [1.000] 15.6023 [1.000] 16.2633 [1.000] 16.4567 [1.000] -[kpt 7 37 3] 16.7015 [1.000] 16.9536 [1.000] 17.5920 [1.000] 17.8554 [1.000] 20.4683 [0.000] -[kpt 7 37 4] 29.8795 [0.000] 32.7806 [0.000] 34.2764 [0.000] 35.4460 [0.000] +[kpt 7 16 0] -69.9341 [1.000] -69.8860 [1.000] -36.0810 [1.000] -35.9777 [1.000] -35.9708 [1.000] +[kpt 7 16 1] -35.9286 [1.000] -35.8664 [1.000] -35.8237 [1.000] 12.4288 [1.000] 14.0205 [1.000] +[kpt 7 16 2] 14.5384 [1.000] 15.5779 [1.000] 15.6023 [1.000] 16.2633 [1.000] 16.4567 [1.000] +[kpt 7 16 3] 16.7014 [1.000] 16.9536 [1.000] 17.5920 [1.000] 17.8554 [1.000] 20.4684 [0.000] +[kpt 7 16 4] 29.8796 [0.000] 32.7806 [0.000] 34.2764 [0.000] 35.4461 [0.000] ------------ SPIN DOWN -------------- -[kpt 7 37 0] -67.0352 [1.000] -66.9822 [1.000] -33.2821 [1.000] -33.1672 [1.000] -33.1563 [1.000] -[kpt 7 37 1] -33.1101 [1.000] -33.0400 [1.000] -32.9931 [1.000] 12.7205 [1.000] 15.2693 [1.000] -[kpt 7 37 2] 16.4982 [1.000] 17.6003 [1.000] 17.6345 [1.000] 18.3215 [0.000] 18.8660 [0.000] -[kpt 7 37 3] 18.8671 [0.000] 19.2120 [0.000] 20.2428 [0.000] 20.3674 [0.000] 22.0900 [0.000] -[kpt 7 37 4] 30.7644 [0.000] 33.4482 [0.000] 34.9647 [0.000] 36.1002 [0.000] +[kpt 7 16 0] -67.0352 [1.000] -66.9822 [1.000] -33.2821 [1.000] -33.1672 [1.000] -33.1563 [1.000] +[kpt 7 16 1] -33.1101 [1.000] -33.0400 [1.000] -32.9931 [1.000] 12.7204 [1.000] 15.2693 [1.000] +[kpt 7 16 2] 16.4982 [1.000] 17.6003 [1.000] 17.6345 [1.000] 18.3215 [0.000] 18.8660 [0.000] +[kpt 7 16 3] 18.8671 [0.000] 19.2120 [0.000] 20.2428 [0.000] 20.3674 [0.000] 22.0900 [0.000] +[kpt 7 16 4] 30.7644 [0.000] 33.4482 [0.000] 34.9647 [0.000] 36.1002 [0.000] @@ -8852,19 +4887,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 8 37 0] -69.9092 [1.000] -69.9092 [1.000] -36.0409 [1.000] -36.0409 [1.000] -35.9179 [1.000] -[kpt 8 37 1] -35.9179 [1.000] -35.8732 [1.000] -35.8731 [1.000] 13.5535 [1.000] 13.5535 [1.000] -[kpt 8 37 2] 15.1409 [1.000] 15.1409 [1.000] 15.8154 [1.000] 15.8155 [1.000] 16.4941 [1.000] -[kpt 8 37 3] 16.4941 [1.000] 17.4215 [1.000] 17.4215 [1.000] 18.4802 [0.000] 18.4803 [0.000] -[kpt 8 37 4] 31.9729 [0.000] 31.9729 [0.000] 35.3920 [0.000] 35.3920 [0.000] +[kpt 8 16 0] -69.9093 [1.000] -69.9093 [1.000] -36.0410 [1.000] -36.0409 [1.000] -35.9179 [1.000] +[kpt 8 16 1] -35.9179 [1.000] -35.8732 [1.000] -35.8732 [1.000] 13.5535 [1.000] 13.5536 [1.000] +[kpt 8 16 2] 15.1409 [1.000] 15.1409 [1.000] 15.8154 [1.000] 15.8154 [1.000] 16.4941 [1.000] +[kpt 8 16 3] 16.4941 [1.000] 17.4214 [1.000] 17.4214 [1.000] 18.4802 [0.000] 18.4803 [0.000] +[kpt 8 16 4] 31.9729 [0.000] 31.9730 [0.000] 35.3920 [0.000] 35.3920 [0.000] ------------ SPIN DOWN -------------- -[kpt 8 37 0] -67.0079 [1.000] -67.0079 [1.000] -33.2380 [1.000] -33.2380 [1.000] -33.0974 [1.000] -[kpt 8 37 1] -33.0974 [1.000] -33.0484 [1.000] -33.0483 [1.000] 14.2012 [1.000] 14.2013 [1.000] -[kpt 8 37 2] 17.1952 [1.000] 17.1952 [1.000] 17.8359 [1.000] 17.8359 [1.000] 18.6988 [0.000] -[kpt 8 37 3] 18.6988 [0.000] 19.7429 [0.000] 19.7429 [0.000] 20.8426 [0.000] 20.8426 [0.000] -[kpt 8 37 4] 32.8072 [0.000] 32.8072 [0.000] 36.1014 [0.000] 36.1015 [0.000] +[kpt 8 16 0] -67.0079 [1.000] -67.0079 [1.000] -33.2380 [1.000] -33.2380 [1.000] -33.0973 [1.000] +[kpt 8 16 1] -33.0973 [1.000] -33.0483 [1.000] -33.0483 [1.000] 14.2012 [1.000] 14.2012 [1.000] +[kpt 8 16 2] 17.1952 [1.000] 17.1952 [1.000] 17.8359 [1.000] 17.8359 [1.000] 18.6988 [0.000] +[kpt 8 16 3] 18.6988 [0.000] 19.7429 [0.000] 19.7429 [0.000] 20.8426 [0.000] 20.8427 [0.000] +[kpt 8 16 4] 32.8071 [0.000] 32.8072 [0.000] 36.1014 [0.000] 36.1015 [0.000] @@ -8874,19 +4909,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 9 37 0] -69.9439 [1.000] -69.8759 [1.000] -36.1279 [1.000] -35.9922 [1.000] -35.9823 [1.000] -[kpt 9 37 1] -35.9241 [1.000] -35.8446 [1.000] -35.7752 [1.000] 11.9285 [1.000] 13.9391 [1.000] -[kpt 9 37 2] 14.4781 [1.000] 15.2445 [1.000] 15.6846 [1.000] 16.1909 [1.000] 16.8181 [1.000] -[kpt 9 37 3] 16.9307 [1.000] 17.0314 [1.000] 17.1858 [1.000] 18.3675 [0.000] 23.2730 [0.000] -[kpt 9 37 4] 25.9702 [0.000] 31.8503 [0.000] 33.8370 [0.000] 35.1826 [0.000] +[kpt 9 16 0] -69.9440 [1.000] -69.8760 [1.000] -36.1280 [1.000] -35.9922 [1.000] -35.9823 [1.000] +[kpt 9 16 1] -35.9241 [1.000] -35.8446 [1.000] -35.7753 [1.000] 11.9285 [1.000] 13.9391 [1.000] +[kpt 9 16 2] 14.4781 [1.000] 15.2444 [1.000] 15.6846 [1.000] 16.1908 [1.000] 16.8181 [1.000] +[kpt 9 16 3] 16.9306 [1.000] 17.0314 [1.000] 17.1858 [1.000] 18.3674 [0.000] 23.2730 [0.000] +[kpt 9 16 4] 25.9702 [0.000] 31.8504 [0.000] 33.8371 [0.000] 35.1827 [0.000] ------------ SPIN DOWN -------------- -[kpt 9 37 0] -67.0461 [1.000] -66.9712 [1.000] -33.3342 [1.000] -33.1802 [1.000] -33.1722 [1.000] -[kpt 9 37 1] -33.1052 [1.000] -33.0157 [1.000] -32.9391 [1.000] 12.1821 [1.000] 15.6603 [1.000] -[kpt 9 37 2] 16.1894 [1.000] 17.2431 [1.000] 17.5712 [1.000] 18.2389 [0.000] 18.9971 [0.000] -[kpt 9 37 3] 19.3021 [0.000] 19.5827 [0.000] 20.0024 [0.000] 20.8460 [0.000] 24.3299 [0.000] -[kpt 9 37 4] 27.1494 [0.000] 32.4559 [0.000] 34.5345 [0.000] 35.8555 [0.000] +[kpt 9 16 0] -67.0461 [1.000] -66.9712 [1.000] -33.3342 [1.000] -33.1802 [1.000] -33.1722 [1.000] +[kpt 9 16 1] -33.1052 [1.000] -33.0157 [1.000] -32.9391 [1.000] 12.1821 [1.000] 15.6603 [1.000] +[kpt 9 16 2] 16.1894 [1.000] 17.2431 [1.000] 17.5712 [1.000] 18.2389 [0.000] 18.9971 [0.000] +[kpt 9 16 3] 19.3021 [0.000] 19.5827 [0.000] 20.0025 [0.000] 20.8460 [0.000] 24.3299 [0.000] +[kpt 9 16 4] 27.1494 [0.000] 32.4558 [0.000] 34.5345 [0.000] 35.8554 [0.000] @@ -8896,19 +4931,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 10 37 0] -69.9265 [1.000] -69.8897 [1.000] -36.1364 [1.000] -36.0578 [1.000] -35.9566 [1.000] -[kpt 10 37 1] -35.8767 [1.000] -35.8682 [1.000] -35.7874 [1.000] 12.8306 [1.000] 13.8533 [1.000] -[kpt 10 37 2] 15.0706 [1.000] 15.1327 [1.000] 15.6150 [1.000] 15.7927 [1.000] 16.7184 [1.000] -[kpt 10 37 3] 16.9153 [1.000] 17.4535 [1.000] 17.5400 [1.000] 18.2855 [0.000] 20.9433 [0.000] -[kpt 10 37 4] 26.9089 [0.000] 31.1228 [0.000] 33.7605 [0.000] 35.6144 [0.000] +[kpt 10 16 0] -69.9266 [1.000] -69.8897 [1.000] -36.1364 [1.000] -36.0579 [1.000] -35.9566 [1.000] +[kpt 10 16 1] -35.8767 [1.000] -35.8682 [1.000] -35.7874 [1.000] 12.8306 [1.000] 13.8533 [1.000] +[kpt 10 16 2] 15.0706 [1.000] 15.1326 [1.000] 15.6150 [1.000] 15.7927 [1.000] 16.7184 [1.000] +[kpt 10 16 3] 16.9153 [1.000] 17.4534 [1.000] 17.5400 [1.000] 18.2855 [0.000] 20.9433 [0.000] +[kpt 10 16 4] 26.9090 [0.000] 31.1228 [0.000] 33.7605 [0.000] 35.6144 [0.000] ------------ SPIN DOWN -------------- -[kpt 10 37 0] -67.0269 [1.000] -66.9863 [1.000] -33.3444 [1.000] -33.2572 [1.000] -33.1404 [1.000] -[kpt 10 37 1] -33.0513 [1.000] -33.0430 [1.000] -32.9528 [1.000] 13.3308 [1.000] 15.2964 [1.000] -[kpt 10 37 2] 16.7625 [1.000] 17.0960 [1.000] 17.4555 [1.000] 17.5973 [1.000] 19.0396 [0.000] -[kpt 10 37 3] 19.4439 [0.000] 19.8800 [0.000] 20.2213 [0.000] 20.7461 [0.000] 22.4005 [0.000] -[kpt 10 37 4] 28.0835 [0.000] 32.0068 [0.000] 34.4106 [0.000] 36.0973 [0.000] +[kpt 10 16 0] -67.0269 [1.000] -66.9863 [1.000] -33.3444 [1.000] -33.2572 [1.000] -33.1404 [1.000] +[kpt 10 16 1] -33.0513 [1.000] -33.0429 [1.000] -32.9528 [1.000] 13.3308 [1.000] 15.2964 [1.000] +[kpt 10 16 2] 16.7625 [1.000] 17.0960 [1.000] 17.4555 [1.000] 17.5973 [1.000] 19.0396 [0.000] +[kpt 10 16 3] 19.4440 [0.000] 19.8800 [0.000] 20.2213 [0.000] 20.7461 [0.000] 22.4005 [0.000] +[kpt 10 16 4] 28.0835 [0.000] 32.0067 [0.000] 34.4105 [0.000] 36.0973 [0.000] @@ -8918,19 +4953,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 11 37 0] -69.9074 [1.000] -69.9073 [1.000] -36.1127 [1.000] -36.1127 [1.000] -35.9159 [1.000] -[kpt 11 37 1] -35.9159 [1.000] -35.8205 [1.000] -35.8205 [1.000] 13.4997 [1.000] 13.4997 [1.000] -[kpt 11 37 2] 15.2511 [1.000] 15.2511 [1.000] 15.5822 [1.000] 15.5822 [1.000] 16.8595 [1.000] -[kpt 11 37 3] 16.8595 [1.000] 17.9822 [1.000] 17.9822 [1.000] 18.6757 [0.000] 18.6758 [0.000] -[kpt 11 37 4] 28.7935 [0.000] 28.7935 [0.000] 36.1795 [0.000] 36.1796 [0.000] +[kpt 11 16 0] -69.9074 [1.000] -69.9074 [1.000] -36.1127 [1.000] -36.1127 [1.000] -35.9160 [1.000] +[kpt 11 16 1] -35.9160 [1.000] -35.8205 [1.000] -35.8205 [1.000] 13.4997 [1.000] 13.4998 [1.000] +[kpt 11 16 2] 15.2511 [1.000] 15.2511 [1.000] 15.5822 [1.000] 15.5822 [1.000] 16.8595 [1.000] +[kpt 11 16 3] 16.8595 [1.000] 17.9822 [1.000] 17.9822 [1.000] 18.6757 [0.000] 18.6758 [0.000] +[kpt 11 16 4] 28.7935 [0.000] 28.7936 [0.000] 36.1795 [0.000] 36.4085 [0.000] ------------ SPIN DOWN -------------- -[kpt 11 37 0] -67.0057 [1.000] -67.0057 [1.000] -33.3185 [1.000] -33.3185 [1.000] -33.0950 [1.000] -[kpt 11 37 1] -33.0950 [1.000] -32.9898 [1.000] -32.9898 [1.000] 14.4755 [1.000] 14.4755 [1.000] -[kpt 11 37 2] 17.2063 [1.000] 17.2064 [1.000] 17.2453 [1.000] 17.2453 [1.000] 19.2747 [0.000] -[kpt 11 37 3] 19.2747 [0.000] 20.3895 [0.000] 20.3895 [0.000] 20.8399 [0.000] 20.8399 [0.000] -[kpt 11 37 4] 29.8424 [0.000] 29.8425 [0.000] 36.6900 [0.000] 36.8621 [0.000] +[kpt 11 16 0] -67.0057 [1.000] -67.0057 [1.000] -33.3185 [1.000] -33.3185 [1.000] -33.0950 [1.000] +[kpt 11 16 1] -33.0950 [1.000] -32.9898 [1.000] -32.9898 [1.000] 14.4754 [1.000] 14.4755 [1.000] +[kpt 11 16 2] 17.2063 [1.000] 17.2063 [1.000] 17.2453 [1.000] 17.2453 [1.000] 19.2747 [0.000] +[kpt 11 16 3] 19.2747 [0.000] 20.3895 [0.000] 20.3895 [0.000] 20.8399 [0.000] 20.8399 [0.000] +[kpt 11 16 4] 29.8424 [0.000] 29.8425 [0.000] 36.6899 [0.000] 36.6899 [0.000] @@ -8940,19 +4975,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 12 37 0] -69.9162 [1.000] -69.8963 [1.000] -36.1683 [1.000] -36.1260 [1.000] -35.9364 [1.000] -[kpt 12 37 1] -35.8931 [1.000] -35.8190 [1.000] -35.7751 [1.000] 13.1076 [1.000] 13.5491 [1.000] -[kpt 12 37 2] 14.8720 [1.000] 15.1180 [1.000] 15.8823 [1.000] 16.7314 [1.000] 16.8759 [1.000] -[kpt 12 37 3] 17.1975 [1.000] 17.2665 [1.000] 18.0387 [1.000] 18.4639 [0.000] 20.5148 [0.000] -[kpt 12 37 4] 25.5483 [0.000] 28.4219 [0.000] 35.3218 [0.000] 35.8206 [0.000] +[kpt 12 16 0] -69.9163 [1.000] -69.8963 [1.000] -36.1684 [1.000] -36.1261 [1.000] -35.9364 [1.000] +[kpt 12 16 1] -35.8932 [1.000] -35.8190 [1.000] -35.7751 [1.000] 13.1077 [1.000] 13.5491 [1.000] +[kpt 12 16 2] 14.8720 [1.000] 15.1179 [1.000] 15.8823 [1.000] 16.7314 [1.000] 16.8759 [1.000] +[kpt 12 16 3] 17.1975 [1.000] 17.2664 [1.000] 18.0387 [1.000] 18.4638 [0.000] 20.5149 [0.000] +[kpt 12 16 4] 25.5483 [0.000] 28.4220 [0.000] 35.3219 [0.000] 35.8207 [0.000] ------------ SPIN DOWN -------------- -[kpt 12 37 0] -67.0155 [1.000] -66.9935 [1.000] -33.3808 [1.000] -33.3339 [1.000] -33.1177 [1.000] -[kpt 12 37 1] -33.0695 [1.000] -32.9882 [1.000] -32.9392 [1.000] 14.0210 [1.000] 14.9803 [1.000] -[kpt 12 37 2] 16.7938 [1.000] 17.0470 [1.000] 17.4717 [1.000] 17.7553 [1.000] 19.3633 [0.000] -[kpt 12 37 3] 19.7341 [0.000] 20.1173 [0.000] 20.4563 [0.000] 20.9564 [0.000] 21.8433 [0.000] -[kpt 12 37 4] 26.9932 [0.000] 29.5237 [0.000] 35.9615 [0.000] 36.0915 [0.000] +[kpt 12 16 0] -67.0154 [1.000] -66.9935 [1.000] -33.3808 [1.000] -33.3339 [1.000] -33.1177 [1.000] +[kpt 12 16 1] -33.0695 [1.000] -32.9882 [1.000] -32.9392 [1.000] 14.0210 [1.000] 14.9802 [1.000] +[kpt 12 16 2] 16.7938 [1.000] 17.0470 [1.000] 17.4716 [1.000] 17.7552 [1.000] 19.3633 [0.000] +[kpt 12 16 3] 19.7341 [0.000] 20.1173 [0.000] 20.4564 [0.000] 20.9564 [0.000] 21.8432 [0.000] +[kpt 12 16 4] 26.9932 [0.000] 29.5237 [0.000] 35.9615 [0.000] 36.0914 [0.000] @@ -8962,19 +4997,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 13 37 0] -69.9055 [1.000] -69.9055 [1.000] -36.1656 [1.000] -36.1656 [1.000] -35.9140 [1.000] -[kpt 13 37 1] -35.9140 [1.000] -35.7866 [1.000] -35.7866 [1.000] 13.2966 [1.000] 13.2966 [1.000] -[kpt 13 37 2] 14.8609 [1.000] 14.8609 [1.000] 16.5968 [1.000] 16.5968 [1.000] 17.0911 [1.000] -[kpt 13 37 3] 17.0911 [1.000] 18.3682 [0.000] 18.3682 [0.000] 18.7577 [0.000] 18.7578 [0.000] -[kpt 13 37 4] 26.4037 [0.000] 26.4038 [0.000] 36.2677 [0.000] 36.2677 [0.000] +[kpt 13 16 0] -69.9055 [1.000] -69.9055 [1.000] -36.1656 [1.000] -36.1656 [1.000] -35.9140 [1.000] +[kpt 13 16 1] -35.9140 [1.000] -35.7866 [1.000] -35.7866 [1.000] 13.2966 [1.000] 13.2966 [1.000] +[kpt 13 16 2] 14.8609 [1.000] 14.8609 [1.000] 16.5968 [1.000] 16.5968 [1.000] 17.0910 [1.000] +[kpt 13 16 3] 17.0910 [1.000] 18.3682 [0.000] 18.3682 [0.000] 18.7577 [0.000] 18.7578 [0.000] +[kpt 13 16 4] 26.4038 [0.000] 26.4038 [0.000] 36.2677 [0.000] 37.3315 [0.000] ------------ SPIN DOWN -------------- -[kpt 13 37 0] -67.0036 [1.000] -67.0036 [1.000] -33.3782 [1.000] -33.3781 [1.000] -33.0927 [1.000] -[kpt 13 37 1] -33.0927 [1.000] -32.9521 [1.000] -32.9520 [1.000] 14.5549 [1.000] 14.5550 [1.000] -[kpt 13 37 2] 16.7698 [1.000] 16.7698 [1.000] 17.9994 [1.000] 17.9994 [1.000] 19.6687 [0.000] -[kpt 13 37 3] 19.6687 [0.000] 20.5904 [0.000] 20.5905 [0.000] 20.8422 [0.000] 20.8422 [0.000] -[kpt 13 37 4] 27.7410 [0.000] 27.7411 [0.000] 36.3548 [0.000] 36.3548 [0.000] +[kpt 13 16 0] -67.0036 [1.000] -67.0036 [1.000] -33.3782 [1.000] -33.3781 [1.000] -33.0926 [1.000] +[kpt 13 16 1] -33.0926 [1.000] -32.9521 [1.000] -32.9520 [1.000] 14.5549 [1.000] 14.5549 [1.000] +[kpt 13 16 2] 16.7698 [1.000] 16.7698 [1.000] 17.9994 [1.000] 17.9994 [1.000] 19.6687 [0.000] +[kpt 13 16 3] 19.6687 [0.000] 20.5904 [0.000] 20.5905 [0.000] 20.8422 [0.000] 20.8422 [0.000] +[kpt 13 16 4] 27.7410 [0.000] 27.7410 [0.000] 36.3548 [0.000] 37.9756 [0.000] @@ -8984,19 +5019,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 14 37 0] -69.9047 [1.000] -69.9047 [1.000] -36.1850 [1.000] -36.1850 [1.000] -35.9132 [1.000] -[kpt 14 37 1] -35.9131 [1.000] -35.7750 [1.000] -35.7750 [1.000] 13.2033 [1.000] 13.2033 [1.000] -[kpt 14 37 2] 14.7231 [1.000] 14.7232 [1.000] 17.1525 [1.000] 17.1525 [1.000] 17.3084 [1.000] -[kpt 14 37 3] 17.3084 [1.000] 18.5041 [0.000] 18.5042 [0.000] 18.6225 [0.000] 18.6225 [0.000] -[kpt 14 37 4] 25.4577 [0.000] 25.4577 [0.000] 36.1959 [0.000] 36.1959 [0.000] +[kpt 14 16 0] -69.9048 [1.000] -69.9048 [1.000] -36.1850 [1.000] -36.1850 [1.000] -35.9132 [1.000] +[kpt 14 16 1] -35.9132 [1.000] -35.7751 [1.000] -35.7750 [1.000] 13.2033 [1.000] 13.2033 [1.000] +[kpt 14 16 2] 14.7231 [1.000] 14.7231 [1.000] 17.1525 [1.000] 17.1525 [1.000] 17.3084 [1.000] +[kpt 14 16 3] 17.3084 [1.000] 18.5041 [0.000] 18.5041 [0.000] 18.6226 [0.000] 18.6226 [0.000] +[kpt 14 16 4] 25.4577 [0.000] 25.4577 [0.000] 36.1959 [0.000] 38.1307 [0.000] ------------ SPIN DOWN -------------- -[kpt 14 37 0] -67.0027 [1.000] -67.0027 [1.000] -33.4000 [1.000] -33.4000 [1.000] -33.0917 [1.000] -[kpt 14 37 1] -33.0917 [1.000] -32.9392 [1.000] -32.9392 [1.000] 14.5402 [1.000] 14.5402 [1.000] -[kpt 14 37 2] 16.6158 [1.000] 16.6158 [1.000] 18.7132 [0.000] 18.7132 [0.000] 19.8010 [0.000] -[kpt 14 37 3] 19.8010 [0.000] 20.1794 [0.000] 20.1794 [0.000] 21.0025 [0.000] 21.0026 [0.000] -[kpt 14 37 4] 26.9769 [0.000] 26.9769 [0.000] 36.1951 [0.000] 36.1952 [0.000] +[kpt 14 16 0] -67.0027 [1.000] -67.0027 [1.000] -33.4000 [1.000] -33.4000 [1.000] -33.0917 [1.000] +[kpt 14 16 1] -33.0917 [1.000] -32.9392 [1.000] -32.9392 [1.000] 14.5402 [1.000] 14.5402 [1.000] +[kpt 14 16 2] 16.6158 [1.000] 16.6158 [1.000] 18.7132 [0.000] 18.7132 [0.000] 19.8010 [0.000] +[kpt 14 16 3] 19.8011 [0.000] 20.1795 [0.000] 20.1795 [0.000] 21.0025 [0.000] 21.0026 [0.000] +[kpt 14 16 4] 26.9769 [0.000] 26.9769 [0.000] 36.1951 [0.000] 38.7420 [0.000] @@ -9006,19 +5041,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 15 37 0] -69.9664 [1.000] -69.8592 [1.000] -36.0749 [1.000] -36.0749 [1.000] -35.9923 [1.000] -[kpt 15 37 1] -35.8711 [1.000] -35.7866 [1.000] -35.7866 [1.000] 10.6071 [1.000] 13.7291 [1.000] -[kpt 15 37 2] 13.7291 [1.000] 15.5995 [1.000] 15.5995 [1.000] 16.4092 [1.000] 16.9855 [1.000] -[kpt 15 37 3] 17.0467 [1.000] 17.0467 [1.000] 18.0123 [1.000] 18.0123 [1.000] 26.6989 [0.000] -[kpt 15 37 4] 26.6989 [0.000] 27.8034 [0.000] 36.2993 [0.000] 36.2993 [0.000] +[kpt 15 16 0] -69.9665 [1.000] -69.8592 [1.000] -36.0749 [1.000] -36.0749 [1.000] -35.9923 [1.000] +[kpt 15 16 1] -35.8711 [1.000] -35.7866 [1.000] -35.7866 [1.000] 10.6072 [1.000] 13.7291 [1.000] +[kpt 15 16 2] 13.7291 [1.000] 15.5995 [1.000] 15.5995 [1.000] 16.4092 [1.000] 16.9855 [1.000] +[kpt 15 16 3] 17.0466 [1.000] 17.0466 [1.000] 18.0123 [1.000] 18.0123 [1.000] 26.6989 [0.000] +[kpt 15 16 4] 26.6989 [0.000] 27.8035 [0.000] 36.2993 [0.000] 36.2993 [0.000] ------------ SPIN DOWN -------------- -[kpt 15 37 0] -67.0709 [1.000] -66.9529 [1.000] -33.2733 [1.000] -33.2733 [1.000] -33.1806 [1.000] -[kpt 15 37 1] -33.0468 [1.000] -32.9515 [1.000] -32.9515 [1.000] 10.7685 [1.000] 15.5377 [1.000] -[kpt 15 37 2] 15.5377 [1.000] 17.6686 [1.000] 17.6686 [1.000] 18.5911 [0.000] 19.1048 [0.000] -[kpt 15 37 3] 19.8121 [0.000] 19.8121 [0.000] 20.3930 [0.000] 20.3930 [0.000] 27.4606 [0.000] -[kpt 15 37 4] 27.4606 [0.000] 28.4659 [0.000] 36.9926 [0.000] 36.9926 [0.000] +[kpt 15 16 0] -67.0709 [1.000] -66.9529 [1.000] -33.2733 [1.000] -33.2733 [1.000] -33.1806 [1.000] +[kpt 15 16 1] -33.0467 [1.000] -32.9515 [1.000] -32.9515 [1.000] 10.7684 [1.000] 15.5377 [1.000] +[kpt 15 16 2] 15.5377 [1.000] 17.6686 [1.000] 17.6686 [1.000] 18.5911 [0.000] 19.1048 [0.000] +[kpt 15 16 3] 19.8121 [0.000] 19.8121 [0.000] 20.3931 [0.000] 20.3931 [0.000] 27.4606 [0.000] +[kpt 15 16 4] 27.4606 [0.000] 28.4659 [0.000] 36.9926 [0.000] 36.9926 [0.000] @@ -9028,19 +5063,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 16 37 0] -69.9521 [1.000] -69.8700 [1.000] -36.0954 [1.000] -36.0396 [1.000] -35.9443 [1.000] -[kpt 16 37 1] -35.9366 [1.000] -35.8189 [1.000] -35.7899 [1.000] 11.4635 [1.000] 14.0482 [1.000] -[kpt 16 37 2] 14.0572 [1.000] 15.4532 [1.000] 15.4997 [1.000] 16.3217 [1.000] 16.8213 [1.000] -[kpt 16 37 3] 16.8554 [1.000] 17.2302 [1.000] 17.4422 [1.000] 18.0633 [1.000] 23.6946 [0.000] -[kpt 16 37 4] 28.0480 [0.000] 28.7518 [0.000] 36.5016 [0.000] 36.8665 [0.000] +[kpt 16 16 0] -69.9521 [1.000] -69.8700 [1.000] -36.0954 [1.000] -36.0396 [1.000] -35.9443 [1.000] +[kpt 16 16 1] -35.9366 [1.000] -35.8189 [1.000] -35.7899 [1.000] 11.4635 [1.000] 14.0482 [1.000] +[kpt 16 16 2] 14.0572 [1.000] 15.4532 [1.000] 15.4996 [1.000] 16.3217 [1.000] 16.8213 [1.000] +[kpt 16 16 3] 16.8554 [1.000] 17.2302 [1.000] 17.4421 [1.000] 18.0632 [1.000] 23.6946 [0.000] +[kpt 16 16 4] 28.0480 [0.000] 28.7518 [0.000] 36.5016 [0.000] 36.8665 [0.000] ------------ SPIN DOWN -------------- -[kpt 16 37 0] -67.0551 [1.000] -66.9647 [1.000] -33.2972 [1.000] -33.2338 [1.000] -33.1271 [1.000] -[kpt 16 37 1] -33.1206 [1.000] -32.9874 [1.000] -32.9553 [1.000] 11.6559 [1.000] 15.7249 [1.000] -[kpt 16 37 2] 15.9139 [1.000] 17.4676 [1.000] 17.5282 [1.000] 18.3319 [0.000] 19.0696 [0.000] -[kpt 16 37 3] 19.4845 [0.000] 19.7043 [0.000] 20.0416 [0.000] 20.4699 [0.000] 24.7957 [0.000] -[kpt 16 37 4] 28.9417 [0.000] 29.4940 [0.000] 36.9596 [0.000] 37.4854 [0.000] +[kpt 16 16 0] -67.0551 [1.000] -66.9647 [1.000] -33.2972 [1.000] -33.2338 [1.000] -33.1271 [1.000] +[kpt 16 16 1] -33.1206 [1.000] -32.9874 [1.000] -32.9553 [1.000] 11.6558 [1.000] 15.7249 [1.000] +[kpt 16 16 2] 15.9139 [1.000] 17.4676 [1.000] 17.5282 [1.000] 18.3319 [0.000] 19.0696 [0.000] +[kpt 16 16 3] 19.4845 [0.000] 19.7043 [0.000] 20.0416 [0.000] 20.4700 [0.000] 24.7957 [0.000] +[kpt 16 16 4] 28.9416 [0.000] 29.4940 [0.000] 36.9596 [0.000] 37.4854 [0.000] @@ -9050,19 +5085,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 17 37 0] -69.9314 [1.000] -69.8870 [1.000] -36.0933 [1.000] -36.0067 [1.000] -35.9874 [1.000] -[kpt 17 37 1] -35.8951 [1.000] -35.8680 [1.000] -35.8124 [1.000] 12.6416 [1.000] 14.1763 [1.000] -[kpt 17 37 2] 14.5072 [1.000] 15.3250 [1.000] 15.5207 [1.000] 15.8984 [1.000] 16.5836 [1.000] -[kpt 17 37 3] 16.8921 [1.000] 17.2736 [1.000] 17.6424 [1.000] 17.8554 [1.000] 20.8303 [0.000] -[kpt 17 37 4] 29.8448 [0.000] 30.4288 [0.000] 34.0565 [0.000] 35.0365 [0.000] +[kpt 17 16 0] -69.9315 [1.000] -69.8870 [1.000] -36.0933 [1.000] -36.0067 [1.000] -35.9875 [1.000] +[kpt 17 16 1] -35.8951 [1.000] -35.8680 [1.000] -35.8124 [1.000] 12.6416 [1.000] 14.1763 [1.000] +[kpt 17 16 2] 14.5073 [1.000] 15.3250 [1.000] 15.5207 [1.000] 15.8984 [1.000] 16.5836 [1.000] +[kpt 17 16 3] 16.8921 [1.000] 17.2736 [1.000] 17.6423 [1.000] 17.8554 [1.000] 20.8303 [0.000] +[kpt 17 16 4] 29.8448 [0.000] 30.4289 [0.000] 34.0566 [0.000] 35.0365 [0.000] ------------ SPIN DOWN -------------- -[kpt 17 37 0] -67.0323 [1.000] -66.9834 [1.000] -33.2958 [1.000] -33.1995 [1.000] -33.1755 [1.000] -[kpt 17 37 1] -33.0724 [1.000] -33.0421 [1.000] -32.9804 [1.000] 12.9648 [1.000] 15.4252 [1.000] -[kpt 17 37 2] 16.4482 [1.000] 17.3251 [1.000] 17.4642 [1.000] 17.8983 [1.000] 19.0814 [0.000] -[kpt 17 37 3] 19.1208 [0.000] 19.6019 [0.000] 20.2630 [0.000] 20.3377 [0.000] 22.4408 [0.000] -[kpt 17 37 4] 30.7816 [0.000] 31.1890 [0.000] 34.7369 [0.000] 35.6551 [0.000] +[kpt 17 16 0] -67.0323 [1.000] -66.9834 [1.000] -33.2958 [1.000] -33.1995 [1.000] -33.1755 [1.000] +[kpt 17 16 1] -33.0724 [1.000] -33.0421 [1.000] -32.9804 [1.000] 12.9648 [1.000] 15.4252 [1.000] +[kpt 17 16 2] 16.4482 [1.000] 17.3251 [1.000] 17.4642 [1.000] 17.8983 [1.000] 19.0815 [0.000] +[kpt 17 16 3] 19.1208 [0.000] 19.6019 [0.000] 20.2630 [0.000] 20.3377 [0.000] 22.4408 [0.000] +[kpt 17 16 4] 30.7816 [0.000] 31.1890 [0.000] 34.7368 [0.000] 35.6551 [0.000] @@ -9072,19 +5107,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 18 37 0] -69.9085 [1.000] -69.9084 [1.000] -36.0628 [1.000] -36.0628 [1.000] -35.9271 [1.000] -[kpt 18 37 1] -35.9271 [1.000] -35.8493 [1.000] -35.8493 [1.000] 13.6810 [1.000] 13.6810 [1.000] -[kpt 18 37 2] 14.9852 [1.000] 14.9852 [1.000] 15.7329 [1.000] 15.7329 [1.000] 16.5723 [1.000] -[kpt 18 37 3] 16.5723 [1.000] 17.5421 [1.000] 17.5421 [1.000] 18.7540 [0.000] 18.7541 [0.000] -[kpt 18 37 4] 31.8623 [0.000] 31.8623 [0.000] 32.5391 [0.000] 32.5391 [0.000] +[kpt 18 16 0] -69.9085 [1.000] -69.9085 [1.000] -36.0629 [1.000] -36.0629 [1.000] -35.9271 [1.000] +[kpt 18 16 1] -35.9271 [1.000] -35.8493 [1.000] -35.8493 [1.000] 13.6810 [1.000] 13.6811 [1.000] +[kpt 18 16 2] 14.9852 [1.000] 14.9852 [1.000] 15.7329 [1.000] 15.7329 [1.000] 16.5723 [1.000] +[kpt 18 16 3] 16.5723 [1.000] 17.5421 [1.000] 17.5421 [1.000] 18.7540 [0.000] 18.7541 [0.000] +[kpt 18 16 4] 31.8623 [0.000] 31.8624 [0.000] 32.5391 [0.000] 32.5391 [0.000] ------------ SPIN DOWN -------------- -[kpt 18 37 0] -67.0070 [1.000] -67.0070 [1.000] -33.2624 [1.000] -33.2624 [1.000] -33.1080 [1.000] -[kpt 18 37 1] -33.1080 [1.000] -33.0215 [1.000] -33.0215 [1.000] 14.3793 [1.000] 14.3794 [1.000] -[kpt 18 37 2] 16.9767 [1.000] 16.9767 [1.000] 17.6610 [1.000] 17.6610 [1.000] 18.8873 [0.000] -[kpt 18 37 3] 18.8873 [0.000] 19.9956 [0.000] 19.9956 [0.000] 20.9822 [0.000] 20.9823 [0.000] -[kpt 18 37 4] 32.7213 [0.000] 32.7213 [0.000] 33.2513 [0.000] 33.2514 [0.000] +[kpt 18 16 0] -67.0070 [1.000] -67.0070 [1.000] -33.2624 [1.000] -33.2624 [1.000] -33.1080 [1.000] +[kpt 18 16 1] -33.1080 [1.000] -33.0215 [1.000] -33.0215 [1.000] 14.3793 [1.000] 14.3793 [1.000] +[kpt 18 16 2] 16.9767 [1.000] 16.9767 [1.000] 17.6610 [1.000] 17.6610 [1.000] 18.8873 [0.000] +[kpt 18 16 3] 18.8873 [0.000] 19.9956 [0.000] 19.9956 [0.000] 20.9822 [0.000] 20.9823 [0.000] +[kpt 18 16 4] 32.7212 [0.000] 32.7213 [0.000] 33.2513 [0.000] 33.2513 [0.000] @@ -9094,19 +5129,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 19 37 0] -69.9406 [1.000] -69.8778 [1.000] -36.1139 [1.000] -36.0262 [1.000] -36.0012 [1.000] -[kpt 19 37 1] -35.8949 [1.000] -35.8374 [1.000] -35.7880 [1.000] 12.2065 [1.000] 14.1358 [1.000] -[kpt 19 37 2] 14.5176 [1.000] 15.1852 [1.000] 15.3991 [1.000] 15.6981 [1.000] 16.9779 [1.000] -[kpt 19 37 3] 17.1718 [1.000] 17.2082 [1.000] 17.4395 [1.000] 18.0908 [0.997] 23.8333 [0.000] -[kpt 19 37 4] 26.0487 [0.000] 29.4423 [0.000] 33.9813 [0.000] 36.9670 [0.000] +[kpt 19 16 0] -69.9406 [1.000] -69.8778 [1.000] -36.1139 [1.000] -36.0262 [1.000] -36.0012 [1.000] +[kpt 19 16 1] -35.8949 [1.000] -35.8374 [1.000] -35.7880 [1.000] 12.2066 [1.000] 14.1358 [1.000] +[kpt 19 16 2] 14.5176 [1.000] 15.1852 [1.000] 15.3991 [1.000] 15.6981 [1.000] 16.9779 [1.000] +[kpt 19 16 3] 17.1718 [1.000] 17.2082 [1.000] 17.4395 [1.000] 18.0907 [0.997] 23.8334 [0.000] +[kpt 19 16 4] 26.0487 [0.000] 29.4424 [0.000] 33.9813 [0.000] 36.9671 [0.000] ------------ SPIN DOWN -------------- -[kpt 19 37 0] -67.0424 [1.000] -66.9732 [1.000] -33.3184 [1.000] -33.2190 [1.000] -33.1932 [1.000] -[kpt 19 37 1] -33.0721 [1.000] -33.0080 [1.000] -32.9534 [1.000] 12.4641 [1.000] 15.8671 [1.000] -[kpt 19 37 2] 16.2297 [1.000] 17.1570 [1.000] 17.3122 [1.000] 17.6242 [1.000] 19.4954 [0.000] -[kpt 19 37 3] 19.6541 [0.000] 19.6885 [0.000] 19.9765 [0.000] 20.5136 [0.000] 24.9536 [0.000] -[kpt 19 37 4] 27.2048 [0.000] 30.2291 [0.000] 34.6461 [0.000] 37.3122 [0.000] +[kpt 19 16 0] -67.0424 [1.000] -66.9732 [1.000] -33.3184 [1.000] -33.2190 [1.000] -33.1932 [1.000] +[kpt 19 16 1] -33.0721 [1.000] -33.0080 [1.000] -32.9533 [1.000] 12.4641 [1.000] 15.8671 [1.000] +[kpt 19 16 2] 16.2297 [1.000] 17.1570 [1.000] 17.3122 [1.000] 17.6242 [1.000] 19.4955 [0.000] +[kpt 19 16 3] 19.6541 [0.000] 19.6886 [0.000] 19.9765 [0.000] 20.5136 [0.000] 24.9536 [0.000] +[kpt 19 16 4] 27.2048 [0.000] 30.2290 [0.000] 34.6461 [0.000] 37.3122 [0.000] @@ -9116,19 +5151,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 20 37 0] -69.9244 [1.000] -69.8903 [1.000] -36.1261 [1.000] -36.0655 [1.000] -35.9822 [1.000] -[kpt 20 37 1] -35.8775 [1.000] -35.8513 [1.000] -35.7956 [1.000] 13.0857 [1.000] 14.0601 [1.000] -[kpt 20 37 2] 14.9364 [1.000] 15.0512 [1.000] 15.4470 [1.000] 15.5048 [1.000] 16.9132 [1.000] -[kpt 20 37 3] 16.9304 [1.000] 17.3486 [1.000] 17.9989 [1.000] 18.1468 [0.856] 21.5010 [0.000] -[kpt 20 37 4] 27.0503 [0.000] 30.9109 [0.000] 31.2868 [0.000] 35.0473 [0.000] +[kpt 20 16 0] -69.9244 [1.000] -69.8904 [1.000] -36.1262 [1.000] -36.0655 [1.000] -35.9822 [1.000] +[kpt 20 16 1] -35.8776 [1.000] -35.8513 [1.000] -35.7956 [1.000] 13.0858 [1.000] 14.0602 [1.000] +[kpt 20 16 2] 14.9364 [1.000] 15.0512 [1.000] 15.4470 [1.000] 15.5048 [1.000] 16.9132 [1.000] +[kpt 20 16 3] 16.9303 [1.000] 17.3486 [1.000] 17.9989 [1.000] 18.1468 [0.856] 21.5010 [0.000] +[kpt 20 16 4] 27.0503 [0.000] 30.9109 [0.000] 31.2869 [0.000] 35.0474 [0.000] ------------ SPIN DOWN -------------- -[kpt 20 37 0] -67.0245 [1.000] -66.9870 [1.000] -33.3329 [1.000] -33.2656 [1.000] -33.1698 [1.000] -[kpt 20 37 1] -33.0528 [1.000] -33.0237 [1.000] -32.9619 [1.000] 13.5923 [1.000] 15.5131 [1.000] -[kpt 20 37 2] 16.6418 [1.000] 16.9760 [1.000] 17.2139 [1.000] 17.3405 [1.000] 19.3036 [0.000] -[kpt 20 37 3] 19.5169 [0.000] 20.1148 [0.000] 20.4051 [0.000] 20.4481 [0.000] 22.9971 [0.000] -[kpt 20 37 4] 28.1864 [0.000] 31.6663 [0.000] 32.1351 [0.000] 35.5604 [0.000] +[kpt 20 16 0] -67.0244 [1.000] -66.9870 [1.000] -33.3329 [1.000] -33.2656 [1.000] -33.1697 [1.000] +[kpt 20 16 1] -33.0527 [1.000] -33.0237 [1.000] -32.9619 [1.000] 13.5922 [1.000] 15.5131 [1.000] +[kpt 20 16 2] 16.6418 [1.000] 16.9760 [1.000] 17.2139 [1.000] 17.3405 [1.000] 19.3036 [0.000] +[kpt 20 16 3] 19.5169 [0.000] 20.1148 [0.000] 20.4051 [0.000] 20.4481 [0.000] 22.9971 [0.000] +[kpt 20 16 4] 28.1864 [0.000] 31.6663 [0.000] 32.1350 [0.000] 35.5603 [0.000] @@ -9138,19 +5173,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 21 37 0] -69.9066 [1.000] -69.9066 [1.000] -36.1105 [1.000] -36.1105 [1.000] -35.9288 [1.000] -[kpt 21 37 1] -35.9288 [1.000] -35.8173 [1.000] -35.8172 [1.000] 13.7084 [1.000] 13.7085 [1.000] -[kpt 21 37 2] 15.0130 [1.000] 15.0130 [1.000] 15.5944 [1.000] 15.5944 [1.000] 16.8843 [1.000] -[kpt 21 37 3] 16.8843 [1.000] 17.6747 [1.000] 17.6747 [1.000] 19.3631 [0.000] 19.3632 [0.000] -[kpt 21 37 4] 28.9526 [0.000] 28.9527 [0.000] 32.8107 [0.000] 32.8107 [0.000] +[kpt 21 16 0] -69.9066 [1.000] -69.9066 [1.000] -36.1106 [1.000] -36.1105 [1.000] -35.9289 [1.000] +[kpt 21 16 1] -35.9289 [1.000] -35.8173 [1.000] -35.8173 [1.000] 13.7085 [1.000] 13.7085 [1.000] +[kpt 21 16 2] 15.0130 [1.000] 15.0130 [1.000] 15.5944 [1.000] 15.5944 [1.000] 16.8843 [1.000] +[kpt 21 16 3] 16.8843 [1.000] 17.6747 [1.000] 17.6747 [1.000] 19.3631 [0.000] 19.3632 [0.000] +[kpt 21 16 4] 28.9526 [0.000] 28.9527 [0.000] 32.8107 [0.000] 32.8107 [0.000] ------------ SPIN DOWN -------------- -[kpt 21 37 0] -67.0049 [1.000] -67.0049 [1.000] -33.3160 [1.000] -33.3160 [1.000] -33.1101 [1.000] -[kpt 21 37 1] -33.1101 [1.000] -32.9860 [1.000] -32.9859 [1.000] 14.7016 [1.000] 14.7016 [1.000] -[kpt 21 37 2] 16.8590 [1.000] 16.8590 [1.000] 17.2768 [1.000] 17.2768 [1.000] 19.3591 [0.000] -[kpt 21 37 3] 19.3591 [0.000] 20.2604 [0.000] 20.2604 [0.000] 21.3751 [0.000] 21.3752 [0.000] -[kpt 21 37 4] 29.9612 [0.000] 29.9612 [0.000] 33.4754 [0.000] 33.4754 [0.000] +[kpt 21 16 0] -67.0049 [1.000] -67.0049 [1.000] -33.3160 [1.000] -33.3160 [1.000] -33.1101 [1.000] +[kpt 21 16 1] -33.1101 [1.000] -32.9860 [1.000] -32.9859 [1.000] 14.7015 [1.000] 14.7016 [1.000] +[kpt 21 16 2] 16.8590 [1.000] 16.8590 [1.000] 17.2768 [1.000] 17.2768 [1.000] 19.3591 [0.000] +[kpt 21 16 3] 19.3591 [0.000] 20.2604 [0.000] 20.2604 [0.000] 21.3751 [0.000] 21.3752 [0.000] +[kpt 21 16 4] 29.9612 [0.000] 29.9612 [0.000] 33.4753 [0.000] 33.4754 [0.000] @@ -9160,19 +5195,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 22 37 0] -69.9147 [1.000] -69.8963 [1.000] -36.1527 [1.000] -36.1207 [1.000] -35.9562 [1.000] -[kpt 22 37 1] -35.8968 [1.000] -35.8176 [1.000] -35.7894 [1.000] 13.3595 [1.000] 13.7489 [1.000] -[kpt 22 37 2] 14.8310 [1.000] 14.9983 [1.000] 15.7814 [1.000] 16.1689 [1.000] 16.9928 [1.000] -[kpt 22 37 3] 17.1171 [1.000] 17.2722 [1.000] 18.0224 [1.000] 18.8718 [0.000] 21.3577 [0.000] -[kpt 22 37 4] 25.5988 [0.000] 28.5785 [0.000] 32.1109 [0.000] 35.2696 [0.000] +[kpt 22 16 0] -69.9147 [1.000] -69.8963 [1.000] -36.1528 [1.000] -36.1207 [1.000] -35.9562 [1.000] +[kpt 22 16 1] -35.8969 [1.000] -35.8176 [1.000] -35.7895 [1.000] 13.3596 [1.000] 13.7489 [1.000] +[kpt 22 16 2] 14.8310 [1.000] 14.9982 [1.000] 15.7814 [1.000] 16.1689 [1.000] 16.9928 [1.000] +[kpt 22 16 3] 17.1171 [1.000] 17.2721 [1.000] 18.0223 [1.000] 18.8718 [0.000] 21.3577 [0.000] +[kpt 22 16 4] 25.5988 [0.000] 28.5785 [0.000] 32.1110 [0.000] 35.2697 [0.000] ------------ SPIN DOWN -------------- -[kpt 22 37 0] -67.0138 [1.000] -66.9935 [1.000] -33.3633 [1.000] -33.3277 [1.000] -33.1405 [1.000] -[kpt 22 37 1] -33.0741 [1.000] -32.9863 [1.000] -32.9552 [1.000] 14.2883 [1.000] 15.2007 [1.000] -[kpt 22 37 2] 16.7207 [1.000] 16.8815 [1.000] 17.3163 [1.000] 17.3946 [1.000] 19.5185 [0.000] -[kpt 22 37 3] 19.7791 [0.000] 20.1226 [0.000] 20.5072 [0.000] 20.9948 [0.000] 22.7487 [0.000] -[kpt 22 37 4] 27.0003 [0.000] 29.6334 [0.000] 32.7604 [0.000] 35.5864 [0.000] +[kpt 22 16 0] -67.0137 [1.000] -66.9935 [1.000] -33.3633 [1.000] -33.3277 [1.000] -33.1405 [1.000] +[kpt 22 16 1] -33.0741 [1.000] -32.9863 [1.000] -32.9552 [1.000] 14.2882 [1.000] 15.2007 [1.000] +[kpt 22 16 2] 16.7206 [1.000] 16.8814 [1.000] 17.3162 [1.000] 17.3946 [1.000] 19.5185 [0.000] +[kpt 22 16 3] 19.7791 [0.000] 20.1226 [0.000] 20.5073 [0.000] 20.9948 [0.000] 22.7487 [0.000] +[kpt 22 16 4] 27.0003 [0.000] 29.6333 [0.000] 32.7604 [0.000] 35.5865 [0.000] @@ -9182,19 +5217,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 23 37 0] -69.9047 [1.000] -69.9047 [1.000] -36.1525 [1.000] -36.1525 [1.000] -35.9247 [1.000] -[kpt 23 37 1] -35.9247 [1.000] -35.7968 [1.000] -35.7967 [1.000] 13.5139 [1.000] 13.5140 [1.000] -[kpt 23 37 2] 14.8093 [1.000] 14.8093 [1.000] 16.3730 [1.000] 16.3730 [1.000] 17.1116 [1.000] -[kpt 23 37 3] 17.1116 [1.000] 17.6547 [1.000] 17.6547 [1.000] 19.9599 [0.000] 19.9600 [0.000] -[kpt 23 37 4] 26.5101 [0.000] 26.5101 [0.000] 33.7513 [0.000] 33.7513 [0.000] +[kpt 23 16 0] -69.9048 [1.000] -69.9048 [1.000] -36.1526 [1.000] -36.1526 [1.000] -35.9247 [1.000] +[kpt 23 16 1] -35.9247 [1.000] -35.7968 [1.000] -35.7968 [1.000] 13.5140 [1.000] 13.5140 [1.000] +[kpt 23 16 2] 14.8093 [1.000] 14.8093 [1.000] 16.3730 [1.000] 16.3730 [1.000] 17.1116 [1.000] +[kpt 23 16 3] 17.1116 [1.000] 17.6546 [1.000] 17.6547 [1.000] 19.9599 [0.000] 19.9600 [0.000] +[kpt 23 16 4] 26.5101 [0.000] 26.5101 [0.000] 33.7514 [0.000] 33.7514 [0.000] ------------ SPIN DOWN -------------- -[kpt 23 37 0] -67.0027 [1.000] -67.0027 [1.000] -33.3634 [1.000] -33.3634 [1.000] -33.1051 [1.000] -[kpt 23 37 1] -33.1051 [1.000] -32.9634 [1.000] -32.9634 [1.000] 14.7966 [1.000] 14.7966 [1.000] -[kpt 23 37 2] 16.6797 [1.000] 16.6797 [1.000] 17.6707 [1.000] 17.6708 [1.000] 19.7280 [0.000] -[kpt 23 37 3] 19.7281 [0.000] 20.2863 [0.000] 20.2863 [0.000] 21.7358 [0.000] 21.7358 [0.000] -[kpt 23 37 4] 27.7944 [0.000] 27.7944 [0.000] 34.2494 [0.000] 34.2494 [0.000] +[kpt 23 16 0] -67.0027 [1.000] -67.0027 [1.000] -33.3634 [1.000] -33.3634 [1.000] -33.1051 [1.000] +[kpt 23 16 1] -33.1051 [1.000] -32.9634 [1.000] -32.9634 [1.000] 14.7965 [1.000] 14.7966 [1.000] +[kpt 23 16 2] 16.6797 [1.000] 16.6797 [1.000] 17.6707 [1.000] 17.6707 [1.000] 19.7281 [0.000] +[kpt 23 16 3] 19.7281 [0.000] 20.2863 [0.000] 20.2863 [0.000] 21.7358 [0.000] 21.7358 [0.000] +[kpt 23 16 4] 27.7944 [0.000] 27.7944 [0.000] 34.2493 [0.000] 34.2494 [0.000] @@ -9204,19 +5239,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.125000 0.500000 0 ------------- SPIN UP --------------- -[kpt 24 37 0] -69.9040 [1.000] -69.9039 [1.000] -36.1688 [1.000] -36.1687 [1.000] -35.9224 [1.000] -[kpt 24 37 1] -35.9223 [1.000] -35.7900 [1.000] -35.7899 [1.000] 13.4198 [1.000] 13.4198 [1.000] -[kpt 24 37 2] 14.6952 [1.000] 14.6953 [1.000] 17.1760 [1.000] 17.1760 [1.000] 17.1827 [1.000] -[kpt 24 37 3] 17.1828 [1.000] 17.3137 [1.000] 17.3137 [1.000] 20.2391 [0.000] 20.2392 [0.000] -[kpt 24 37 4] 25.5028 [0.000] 25.5028 [0.000] 34.6402 [0.000] 34.6402 [0.000] +[kpt 24 16 0] -69.9040 [1.000] -69.9040 [1.000] -36.1688 [1.000] -36.1688 [1.000] -35.9224 [1.000] +[kpt 24 16 1] -35.9224 [1.000] -35.7900 [1.000] -35.7900 [1.000] 13.4198 [1.000] 13.4198 [1.000] +[kpt 24 16 2] 14.6952 [1.000] 14.6952 [1.000] 17.1760 [1.000] 17.1760 [1.000] 17.1827 [1.000] +[kpt 24 16 3] 17.1827 [1.000] 17.3136 [1.000] 17.3136 [1.000] 20.2392 [0.000] 20.2392 [0.000] +[kpt 24 16 4] 25.5028 [0.000] 25.5028 [0.000] 34.6402 [0.000] 34.6402 [0.000] ------------ SPIN DOWN -------------- -[kpt 24 37 0] -67.0019 [1.000] -67.0019 [1.000] -33.3818 [1.000] -33.3817 [1.000] -33.1024 [1.000] -[kpt 24 37 1] -33.1024 [1.000] -32.9560 [1.000] -32.9559 [1.000] 14.7787 [1.000] 14.7787 [1.000] -[kpt 24 37 2] 16.5543 [1.000] 16.5543 [1.000] 18.1525 [0.671] 18.1525 [0.670] 19.8553 [0.000] -[kpt 24 37 3] 19.8553 [0.000] 20.1866 [0.000] 20.1866 [0.000] 21.8483 [0.000] 21.8483 [0.000] -[kpt 24 37 4] 26.9764 [0.000] 26.9764 [0.000] 34.9276 [0.000] 34.9276 [0.000] +[kpt 24 16 0] -67.0019 [1.000] -67.0019 [1.000] -33.3818 [1.000] -33.3817 [1.000] -33.1024 [1.000] +[kpt 24 16 1] -33.1024 [1.000] -32.9559 [1.000] -32.9559 [1.000] 14.7786 [1.000] 14.7786 [1.000] +[kpt 24 16 2] 16.5543 [1.000] 16.5543 [1.000] 18.1524 [0.672] 18.1525 [0.671] 19.8553 [0.000] +[kpt 24 16 3] 19.8553 [0.000] 20.1866 [0.000] 20.1866 [0.000] 21.8483 [0.000] 21.8483 [0.000] +[kpt 24 16 4] 26.9764 [0.000] 26.9764 [0.000] 34.9276 [0.000] 36.8282 [0.000] @@ -9226,19 +5261,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 25 37 0] -69.9314 [1.000] -69.8833 [1.000] -36.0742 [1.000] -36.0742 [1.000] -36.0434 [1.000] -[kpt 25 37 1] -35.8570 [1.000] -35.8247 [1.000] -35.8247 [1.000] 12.9360 [1.000] 14.6135 [1.000] -[kpt 25 37 2] 14.6135 [1.000] 15.0465 [1.000] 15.0465 [1.000] 15.0629 [1.000] 17.1254 [1.000] -[kpt 25 37 3] 17.1254 [1.000] 17.5713 [1.000] 17.5713 [1.000] 18.1827 [-0.052] 25.2084 [0.000] -[kpt 25 37 4] 25.2084 [0.000] 27.5508 [0.000] 34.1330 [0.000] 34.1330 [0.000] +[kpt 25 16 0] -69.9314 [1.000] -69.8833 [1.000] -36.0742 [1.000] -36.0742 [1.000] -36.0435 [1.000] +[kpt 25 16 1] -35.8570 [1.000] -35.8247 [1.000] -35.8247 [1.000] 12.9361 [1.000] 14.6135 [1.000] +[kpt 25 16 2] 14.6135 [1.000] 15.0465 [1.000] 15.0465 [1.000] 15.0629 [1.000] 17.1253 [1.000] +[kpt 25 16 3] 17.1253 [1.000] 17.5712 [1.000] 17.5712 [1.000] 18.1827 [-0.052] 25.2084 [0.000] +[kpt 25 16 4] 25.2084 [0.000] 27.5509 [0.000] 34.1331 [0.000] 34.1331 [0.000] ------------ SPIN DOWN -------------- -[kpt 25 37 0] -67.0322 [1.000] -66.9792 [1.000] -33.2738 [1.000] -33.2738 [1.000] -33.2405 [1.000] -[kpt 25 37 1] -33.0297 [1.000] -32.9943 [1.000] -32.9943 [1.000] 13.2402 [1.000] 16.3268 [1.000] -[kpt 25 37 2] 16.3268 [1.000] 16.8391 [1.000] 16.9503 [1.000] 16.9503 [1.000] 19.8910 [0.000] -[kpt 25 37 3] 19.8910 [0.000] 19.9807 [0.000] 19.9807 [0.000] 20.3860 [0.000] 26.3618 [0.000] -[kpt 25 37 4] 26.3618 [0.000] 28.5030 [0.000] 34.7142 [0.000] 34.7142 [0.000] +[kpt 25 16 0] -67.0322 [1.000] -66.9792 [1.000] -33.2738 [1.000] -33.2738 [1.000] -33.2405 [1.000] +[kpt 25 16 1] -33.0297 [1.000] -32.9943 [1.000] -32.9943 [1.000] 13.2402 [1.000] 16.3267 [1.000] +[kpt 25 16 2] 16.3267 [1.000] 16.8391 [1.000] 16.9503 [1.000] 16.9503 [1.000] 19.8910 [0.000] +[kpt 25 16 3] 19.8910 [0.000] 19.9807 [0.000] 19.9807 [0.000] 20.3860 [0.000] 26.3618 [0.000] +[kpt 25 16 4] 26.3618 [0.000] 28.5029 [0.000] 34.7141 [0.000] 34.7141 [0.000] @@ -9248,19 +5283,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 26 37 0] -69.9185 [1.000] -69.8925 [1.000] -36.1058 [1.000] -36.0858 [1.000] -36.0154 [1.000] -[kpt 26 37 1] -35.8804 [1.000] -35.8306 [1.000] -35.8166 [1.000] 13.6935 [1.000] 14.4416 [1.000] -[kpt 26 37 2] 14.7157 [1.000] 14.9044 [1.000] 15.0999 [1.000] 15.2567 [1.000] 17.0588 [1.000] -[kpt 26 37 3] 17.1846 [1.000] 17.3028 [1.000] 17.6454 [1.000] 19.0820 [0.000] 22.6107 [0.000] -[kpt 26 37 4] 27.0251 [0.000] 28.3340 [0.000] 31.5016 [0.000] 32.2929 [0.000] +[kpt 26 16 0] -69.9186 [1.000] -69.8925 [1.000] -36.1058 [1.000] -36.0858 [1.000] -36.0154 [1.000] +[kpt 26 16 1] -35.8804 [1.000] -35.8306 [1.000] -35.8166 [1.000] 13.6935 [1.000] 14.4416 [1.000] +[kpt 26 16 2] 14.7157 [1.000] 14.9044 [1.000] 15.0999 [1.000] 15.2567 [1.000] 17.0588 [1.000] +[kpt 26 16 3] 17.1846 [1.000] 17.3027 [1.000] 17.6454 [1.000] 19.0820 [0.000] 22.6107 [0.000] +[kpt 26 16 4] 27.0251 [0.000] 28.3341 [0.000] 31.5016 [0.000] 32.2929 [0.000] ------------ SPIN DOWN -------------- -[kpt 26 37 0] -67.0180 [1.000] -66.9893 [1.000] -33.3100 [1.000] -33.2882 [1.000] -33.2079 [1.000] -[kpt 26 37 1] -33.0566 [1.000] -33.0005 [1.000] -32.9854 [1.000] 14.2731 [1.000] 15.9294 [1.000] -[kpt 26 37 2] 16.4365 [1.000] 16.7267 [1.000] 16.8509 [1.000] 16.9689 [1.000] 19.6707 [0.000] -[kpt 26 37 3] 19.7539 [0.000] 20.1212 [0.000] 20.1755 [0.000] 21.1846 [0.000] 24.0451 [0.000] -[kpt 26 37 4] 28.1163 [0.000] 29.2317 [0.000] 32.2829 [0.000] 32.9923 [0.000] +[kpt 26 16 0] -67.0180 [1.000] -66.9893 [1.000] -33.3100 [1.000] -33.2882 [1.000] -33.2078 [1.000] +[kpt 26 16 1] -33.0566 [1.000] -33.0005 [1.000] -32.9853 [1.000] 14.2730 [1.000] 15.9293 [1.000] +[kpt 26 16 2] 16.4365 [1.000] 16.7267 [1.000] 16.8508 [1.000] 16.9689 [1.000] 19.6707 [0.000] +[kpt 26 16 3] 19.7540 [0.000] 20.1212 [0.000] 20.1755 [0.000] 21.1846 [0.000] 24.0451 [0.000] +[kpt 26 16 4] 28.1163 [0.000] 29.2316 [0.000] 32.2829 [0.000] 32.9922 [0.000] @@ -9270,19 +5305,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 27 37 0] -69.9047 [1.000] -69.9047 [1.000] -36.1099 [1.000] -36.1099 [1.000] -35.9472 [1.000] -[kpt 27 37 1] -35.9472 [1.000] -35.8176 [1.000] -35.8176 [1.000] 14.0797 [1.000] 14.0797 [1.000] -[kpt 27 37 2] 14.8014 [1.000] 14.8014 [1.000] 15.4323 [1.000] 15.4324 [1.000] 17.0392 [1.000] -[kpt 27 37 3] 17.0393 [1.000] 17.4906 [1.000] 17.4906 [1.000] 20.4486 [0.000] 20.4487 [0.000] -[kpt 27 37 4] 29.1331 [0.000] 29.1332 [0.000] 29.9993 [0.000] 29.9994 [0.000] +[kpt 27 16 0] -69.9048 [1.000] -69.9048 [1.000] -36.1099 [1.000] -36.1099 [1.000] -35.9473 [1.000] +[kpt 27 16 1] -35.9473 [1.000] -35.8177 [1.000] -35.8176 [1.000] 14.0797 [1.000] 14.0797 [1.000] +[kpt 27 16 2] 14.8014 [1.000] 14.8014 [1.000] 15.4323 [1.000] 15.4324 [1.000] 17.0392 [1.000] +[kpt 27 16 3] 17.0392 [1.000] 17.4906 [1.000] 17.4906 [1.000] 20.4486 [0.000] 20.4487 [0.000] +[kpt 27 16 4] 29.1332 [0.000] 29.1332 [0.000] 29.9994 [0.000] 29.9994 [0.000] ------------ SPIN DOWN -------------- -[kpt 27 37 0] -67.0028 [1.000] -67.0028 [1.000] -33.3152 [1.000] -33.3151 [1.000] -33.1315 [1.000] -[kpt 27 37 1] -33.1315 [1.000] -32.9863 [1.000] -32.9863 [1.000] 15.1984 [1.000] 15.1984 [1.000] -[kpt 27 37 2] 16.5566 [1.000] 16.5566 [1.000] 17.0205 [1.000] 17.0205 [1.000] 19.6355 [0.000] -[kpt 27 37 3] 19.6355 [0.000] 20.2068 [0.000] 20.2068 [0.000] 22.2798 [0.000] 22.2798 [0.000] -[kpt 27 37 4] 30.0909 [0.000] 30.0910 [0.000] 30.7954 [0.000] 30.7955 [0.000] +[kpt 27 16 0] -67.0028 [1.000] -67.0028 [1.000] -33.3151 [1.000] -33.3151 [1.000] -33.1315 [1.000] +[kpt 27 16 1] -33.1315 [1.000] -32.9863 [1.000] -32.9863 [1.000] 15.1984 [1.000] 15.1984 [1.000] +[kpt 27 16 2] 16.5566 [1.000] 16.5566 [1.000] 17.0205 [1.000] 17.0205 [1.000] 19.6355 [0.000] +[kpt 27 16 3] 19.6355 [0.000] 20.2068 [0.000] 20.2068 [0.000] 22.2798 [0.000] 22.2798 [0.000] +[kpt 27 16 4] 30.0909 [0.000] 30.0910 [0.000] 30.7954 [0.000] 30.7954 [0.000] @@ -9292,19 +5327,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 28 37 0] -69.9107 [1.000] -69.8966 [1.000] -36.1086 [1.000] -36.1080 [1.000] -35.9995 [1.000] -[kpt 28 37 1] -35.9011 [1.000] -35.8305 [1.000] -35.8230 [1.000] 14.0261 [1.000] 14.2000 [1.000] -[kpt 28 37 2] 14.7486 [1.000] 14.8400 [1.000] 15.3615 [1.000] 15.4802 [1.000] 17.1928 [1.000] -[kpt 28 37 3] 17.2076 [1.000] 17.2822 [1.000] 17.5398 [1.000] 20.1470 [0.000] 23.0329 [0.000] -[kpt 28 37 4] 25.7169 [0.000] 29.0214 [0.000] 29.1007 [0.000] 32.5501 [0.000] +[kpt 28 16 0] -69.9108 [1.000] -69.8967 [1.000] -36.1087 [1.000] -36.1081 [1.000] -35.9995 [1.000] +[kpt 28 16 1] -35.9011 [1.000] -35.8305 [1.000] -35.8230 [1.000] 14.0262 [1.000] 14.2000 [1.000] +[kpt 28 16 2] 14.7486 [1.000] 14.8400 [1.000] 15.3615 [1.000] 15.4802 [1.000] 17.1928 [1.000] +[kpt 28 16 3] 17.2076 [1.000] 17.2822 [1.000] 17.5397 [1.000] 20.1470 [0.000] 23.0329 [0.000] +[kpt 28 16 4] 25.7169 [0.000] 29.0215 [0.000] 29.1008 [0.000] 32.5502 [0.000] ------------ SPIN DOWN -------------- -[kpt 28 37 0] -67.0093 [1.000] -66.9938 [1.000] -33.3136 [1.000] -33.3132 [1.000] -33.1902 [1.000] -[kpt 28 37 1] -33.0798 [1.000] -33.0012 [1.000] -32.9923 [1.000] 15.0024 [1.000] 15.7281 [1.000] -[kpt 28 37 2] 16.5546 [1.000] 16.5825 [1.000] 16.7903 [1.000] 16.9549 [1.000] 19.8282 [0.000] -[kpt 28 37 3] 19.9356 [0.000] 20.1284 [0.000] 20.1796 [0.000] 22.0563 [0.000] 24.3291 [0.000] -[kpt 28 37 4] 26.9912 [0.000] 29.8543 [0.000] 30.0348 [0.000] 33.1521 [0.000] +[kpt 28 16 0] -67.0093 [1.000] -66.9938 [1.000] -33.3136 [1.000] -33.3132 [1.000] -33.1902 [1.000] +[kpt 28 16 1] -33.0798 [1.000] -33.0012 [1.000] -32.9923 [1.000] 15.0024 [1.000] 15.7281 [1.000] +[kpt 28 16 2] 16.5546 [1.000] 16.5825 [1.000] 16.7903 [1.000] 16.9548 [1.000] 19.8282 [0.000] +[kpt 28 16 3] 19.9356 [0.000] 20.1284 [0.000] 20.1796 [0.000] 22.0563 [0.000] 24.3291 [0.000] +[kpt 28 16 4] 26.9911 [0.000] 29.8543 [0.000] 30.0348 [0.000] 33.1521 [0.000] @@ -9314,19 +5349,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 29 37 0] -69.9029 [1.000] -69.9029 [1.000] -36.1174 [1.000] -36.1174 [1.000] -35.9489 [1.000] -[kpt 29 37 1] -35.9489 [1.000] -35.8265 [1.000] -35.8264 [1.000] 14.0492 [1.000] 14.0492 [1.000] -[kpt 29 37 2] 14.7338 [1.000] 14.7338 [1.000] 15.7452 [1.000] 15.7452 [1.000] 17.2001 [1.000] -[kpt 29 37 3] 17.2001 [1.000] 17.3966 [1.000] 17.3966 [1.000] 21.5390 [0.000] 21.5390 [0.000] -[kpt 29 37 4] 26.8973 [0.000] 26.8974 [0.000] 30.7191 [0.000] 30.7192 [0.000] +[kpt 29 16 0] -69.9029 [1.000] -69.9029 [1.000] -36.1174 [1.000] -36.1174 [1.000] -35.9490 [1.000] +[kpt 29 16 1] -35.9490 [1.000] -35.8265 [1.000] -35.8265 [1.000] 14.0492 [1.000] 14.0492 [1.000] +[kpt 29 16 2] 14.7338 [1.000] 14.7338 [1.000] 15.7452 [1.000] 15.7452 [1.000] 17.2001 [1.000] +[kpt 29 16 3] 17.2001 [1.000] 17.3966 [1.000] 17.3966 [1.000] 21.5390 [0.000] 21.5390 [0.000] +[kpt 29 16 4] 26.8973 [0.000] 26.8974 [0.000] 30.7192 [0.000] 30.7192 [0.000] ------------ SPIN DOWN -------------- -[kpt 29 37 0] -67.0007 [1.000] -67.0007 [1.000] -33.3238 [1.000] -33.3237 [1.000] -33.1334 [1.000] -[kpt 29 37 1] -33.1334 [1.000] -32.9966 [1.000] -32.9966 [1.000] 15.4137 [1.000] 15.4138 [1.000] -[kpt 29 37 2] 16.4941 [1.000] 16.4942 [1.000] 17.0664 [1.000] 17.0664 [1.000] 19.9049 [0.000] -[kpt 29 37 3] 19.9049 [0.000] 20.1980 [0.000] 20.1980 [0.000] 23.1125 [0.000] 23.1126 [0.000] -[kpt 29 37 4] 28.0349 [0.000] 28.0350 [0.000] 31.4400 [0.000] 31.4400 [0.000] +[kpt 29 16 0] -67.0007 [1.000] -67.0007 [1.000] -33.3238 [1.000] -33.3237 [1.000] -33.1334 [1.000] +[kpt 29 16 1] -33.1334 [1.000] -32.9966 [1.000] -32.9966 [1.000] 15.4137 [1.000] 15.4137 [1.000] +[kpt 29 16 2] 16.4941 [1.000] 16.4941 [1.000] 17.0664 [1.000] 17.0664 [1.000] 19.9049 [0.000] +[kpt 29 16 3] 19.9049 [0.000] 20.1980 [0.000] 20.1980 [0.000] 23.1125 [0.000] 23.1125 [0.000] +[kpt 29 16 4] 28.0349 [0.000] 28.0349 [0.000] 31.4399 [0.000] 31.4400 [0.000] @@ -9336,19 +5371,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.250000 0.500000 0 ------------- SPIN UP --------------- -[kpt 30 37 0] -69.9021 [1.000] -69.9021 [1.000] -36.1228 [1.000] -36.1228 [1.000] -35.9445 [1.000] -[kpt 30 37 1] -35.9445 [1.000] -35.8329 [1.000] -35.8328 [1.000] 13.9779 [1.000] 13.9779 [1.000] -[kpt 30 37 2] 14.6492 [1.000] 14.6492 [1.000] 16.0994 [1.000] 16.0994 [1.000] 17.2543 [1.000] -[kpt 30 37 3] 17.2543 [1.000] 17.3265 [1.000] 17.3265 [1.000] 22.1761 [0.000] 22.1761 [0.000] -[kpt 30 37 4] 25.6975 [0.000] 25.6975 [0.000] 31.9907 [0.000] 31.9908 [0.000] +[kpt 30 16 0] -69.9022 [1.000] -69.9022 [1.000] -36.1229 [1.000] -36.1229 [1.000] -35.9446 [1.000] +[kpt 30 16 1] -35.9445 [1.000] -35.8329 [1.000] -35.8329 [1.000] 13.9779 [1.000] 13.9779 [1.000] +[kpt 30 16 2] 14.6492 [1.000] 14.6492 [1.000] 16.0994 [1.000] 16.0994 [1.000] 17.2542 [1.000] +[kpt 30 16 3] 17.2542 [1.000] 17.3264 [1.000] 17.3264 [1.000] 22.1761 [0.000] 22.1761 [0.000] +[kpt 30 16 4] 25.6975 [0.000] 25.6975 [0.000] 31.9908 [0.000] 31.9908 [0.000] ------------ SPIN DOWN -------------- -[kpt 30 37 0] -66.9998 [1.000] -66.9998 [1.000] -33.3300 [1.000] -33.3300 [1.000] -33.1282 [1.000] -[kpt 30 37 1] -33.1282 [1.000] -33.0041 [1.000] -33.0040 [1.000] 15.3967 [1.000] 15.3967 [1.000] -[kpt 30 37 2] 16.4195 [1.000] 16.4195 [1.000] 17.3331 [1.000] 17.3331 [1.000] 19.9954 [0.000] -[kpt 30 37 3] 19.9954 [0.000] 20.2038 [0.000] 20.2038 [0.000] 23.5179 [0.000] 23.5179 [0.000] -[kpt 30 37 4] 27.0369 [0.000] 27.0369 [0.000] 32.5880 [0.000] 32.5880 [0.000] +[kpt 30 16 0] -66.9998 [1.000] -66.9998 [1.000] -33.3300 [1.000] -33.3300 [1.000] -33.1282 [1.000] +[kpt 30 16 1] -33.1282 [1.000] -33.0041 [1.000] -33.0040 [1.000] 15.3967 [1.000] 15.3967 [1.000] +[kpt 30 16 2] 16.4195 [1.000] 16.4195 [1.000] 17.3331 [1.000] 17.3331 [1.000] 19.9954 [0.000] +[kpt 30 16 3] 19.9954 [0.000] 20.2038 [0.000] 20.2038 [0.000] 23.5179 [0.000] 23.5179 [0.000] +[kpt 30 16 4] 27.0368 [0.000] 27.0369 [0.000] 32.5879 [0.000] 32.5880 [0.000] @@ -9358,19 +5393,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 31 37 0] -69.9056 [1.000] -69.8980 [1.000] -36.0937 [1.000] -36.0433 [1.000] -36.0433 [1.000] -[kpt 31 37 1] -35.8928 [1.000] -35.8928 [1.000] -35.8420 [1.000] 14.3689 [1.000] 14.7170 [1.000] -[kpt 31 37 2] 14.7170 [1.000] 14.8769 [1.000] 15.1003 [1.000] 15.1003 [1.000] 17.2865 [1.000] -[kpt 31 37 3] 17.2865 [1.000] 17.3409 [1.000] 17.3409 [1.000] 21.5292 [0.000] 25.0641 [0.000] -[kpt 31 37 4] 25.0641 [0.000] 27.5285 [0.000] 29.8635 [0.000] 29.8635 [0.000] +[kpt 31 16 0] -69.9057 [1.000] -69.8981 [1.000] -36.0937 [1.000] -36.0434 [1.000] -36.0434 [1.000] +[kpt 31 16 1] -35.8928 [1.000] -35.8928 [1.000] -35.8421 [1.000] 14.3689 [1.000] 14.7170 [1.000] +[kpt 31 16 2] 14.7170 [1.000] 14.8769 [1.000] 15.1003 [1.000] 15.1003 [1.000] 17.2865 [1.000] +[kpt 31 16 3] 17.2865 [1.000] 17.3409 [1.000] 17.3409 [1.000] 21.5292 [0.000] 25.0641 [0.000] +[kpt 31 16 4] 25.0641 [0.000] 27.5286 [0.000] 29.8635 [0.000] 29.8635 [0.000] ------------ SPIN DOWN -------------- -[kpt 31 37 0] -67.0037 [1.000] -66.9953 [1.000] -33.2970 [1.000] -33.2402 [1.000] -33.2402 [1.000] -[kpt 31 37 1] -33.0711 [1.000] -33.0711 [1.000] -33.0139 [1.000] 15.8213 [1.000] 16.0113 [1.000] -[kpt 31 37 2] 16.4149 [1.000] 16.4149 [1.000] 16.6044 [1.000] 16.6044 [1.000] 20.0866 [0.000] -[kpt 31 37 3] 20.0866 [0.000] 20.1185 [0.000] 20.1185 [0.000] 23.2127 [0.000] 26.2203 [0.000] -[kpt 31 37 4] 26.2203 [0.000] 28.5109 [0.000] 30.6809 [0.000] 30.6809 [0.000] +[kpt 31 16 0] -67.0036 [1.000] -66.9952 [1.000] -33.2970 [1.000] -33.2402 [1.000] -33.2402 [1.000] +[kpt 31 16 1] -33.0711 [1.000] -33.0711 [1.000] -33.0139 [1.000] 15.8213 [1.000] 16.0112 [1.000] +[kpt 31 16 2] 16.4149 [1.000] 16.4149 [1.000] 16.6044 [1.000] 16.6044 [1.000] 20.0866 [0.000] +[kpt 31 16 3] 20.0866 [0.000] 20.1185 [0.000] 20.1185 [0.000] 23.2127 [0.000] 26.2203 [0.000] +[kpt 31 16 4] 26.2203 [0.000] 28.5109 [0.000] 30.6809 [0.000] 30.6809 [0.000] @@ -9380,19 +5415,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 32]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 32 37 0] -69.9011 [1.000] -69.9010 [1.000] -36.0748 [1.000] -36.0748 [1.000] -35.9674 [1.000] -[kpt 32 37 1] -35.9674 [1.000] -35.8694 [1.000] -35.8694 [1.000] 14.4500 [1.000] 14.4500 [1.000] -[kpt 32 37 2] 14.8231 [1.000] 14.8231 [1.000] 15.2726 [1.000] 15.2727 [1.000] 17.2919 [1.000] -[kpt 32 37 3] 17.2919 [1.000] 17.3464 [1.000] 17.3464 [1.000] 23.1719 [0.000] 23.1720 [0.000] -[kpt 32 37 4] 27.3538 [0.000] 27.3539 [0.000] 28.4864 [0.000] 28.4864 [0.000] +[kpt 32 16 0] -69.9011 [1.000] -69.9011 [1.000] -36.0748 [1.000] -36.0748 [1.000] -35.9674 [1.000] +[kpt 32 16 1] -35.9674 [1.000] -35.8694 [1.000] -35.8694 [1.000] 14.4500 [1.000] 14.4500 [1.000] +[kpt 32 16 2] 14.8231 [1.000] 14.8231 [1.000] 15.2726 [1.000] 15.2727 [1.000] 17.2919 [1.000] +[kpt 32 16 3] 17.2919 [1.000] 17.3464 [1.000] 17.3464 [1.000] 23.1720 [0.000] 23.1720 [0.000] +[kpt 32 16 4] 27.3539 [0.000] 27.3539 [0.000] 28.4864 [0.000] 28.4864 [0.000] ------------ SPIN DOWN -------------- -[kpt 32 37 0] -66.9986 [1.000] -66.9986 [1.000] -33.2758 [1.000] -33.2758 [1.000] -33.1549 [1.000] -[kpt 32 37 1] -33.1549 [1.000] -33.0448 [1.000] -33.0448 [1.000] 15.9883 [1.000] 15.9883 [1.000] -[kpt 32 37 2] 16.4133 [1.000] 16.4133 [1.000] 16.6490 [1.000] 16.6490 [1.000] 20.0935 [0.000] -[kpt 32 37 3] 20.0935 [0.000] 20.1941 [0.000] 20.1942 [0.000] 24.5514 [0.000] 24.5515 [0.000] -[kpt 32 37 4] 28.3513 [0.000] 28.3513 [0.000] 29.3574 [0.000] 29.3575 [0.000] +[kpt 32 16 0] -66.9986 [1.000] -66.9986 [1.000] -33.2758 [1.000] -33.2758 [1.000] -33.1549 [1.000] +[kpt 32 16 1] -33.1548 [1.000] -33.0448 [1.000] -33.0448 [1.000] 15.9882 [1.000] 15.9882 [1.000] +[kpt 32 16 2] 16.4133 [1.000] 16.4133 [1.000] 16.6490 [1.000] 16.6490 [1.000] 20.0935 [0.000] +[kpt 32 16 3] 20.0935 [0.000] 20.1942 [0.000] 20.1942 [0.000] 24.5514 [0.000] 24.5514 [0.000] +[kpt 32 16 4] 28.3512 [0.000] 28.3513 [0.000] 29.3574 [0.000] 29.3574 [0.000] @@ -9402,19 +5437,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 33]: 0.375000 0.500000 0 ------------- SPIN UP --------------- -[kpt 33 37 0] -69.9003 [1.000] -69.9003 [1.000] -36.0548 [1.000] -36.0548 [1.000] -35.9666 [1.000] -[kpt 33 37 1] -35.9666 [1.000] -35.8978 [1.000] -35.8978 [1.000] 14.5990 [1.000] 14.5990 [1.000] -[kpt 33 37 2] 14.6767 [1.000] 14.6767 [1.000] 15.3389 [1.000] 15.3389 [1.000] 17.3205 [1.000] -[kpt 33 37 3] 17.3205 [1.000] 17.3393 [1.000] 17.3393 [1.000] 24.3501 [0.000] 24.3501 [0.000] -[kpt 33 37 4] 26.1877 [0.000] 26.1877 [0.000] 29.2991 [0.000] 29.2992 [0.000] +[kpt 33 16 0] -69.9004 [1.000] -69.9003 [1.000] -36.0549 [1.000] -36.0548 [1.000] -35.9666 [1.000] +[kpt 33 16 1] -35.9666 [1.000] -35.8979 [1.000] -35.8979 [1.000] 14.5990 [1.000] 14.5990 [1.000] +[kpt 33 16 2] 14.6767 [1.000] 14.6767 [1.000] 15.3389 [1.000] 15.3389 [1.000] 17.3204 [1.000] +[kpt 33 16 3] 17.3204 [1.000] 17.3392 [1.000] 17.3392 [1.000] 24.3501 [0.000] 24.3502 [0.000] +[kpt 33 16 4] 26.1877 [0.000] 26.1878 [0.000] 29.2992 [0.000] 29.2992 [0.000] ------------ SPIN DOWN -------------- -[kpt 33 37 0] -66.9977 [1.000] -66.9977 [1.000] -33.2535 [1.000] -33.2535 [1.000] -33.1539 [1.000] -[kpt 33 37 1] -33.1539 [1.000] -33.0770 [1.000] -33.0770 [1.000] 16.0890 [1.000] 16.0891 [1.000] -[kpt 33 37 2] 16.3283 [1.000] 16.3283 [1.000] 16.7284 [1.000] 16.7284 [1.000] 20.1541 [0.000] -[kpt 33 37 3] 20.1541 [0.000] 20.2210 [0.000] 20.2210 [0.000] 25.5191 [0.000] 25.5191 [0.000] -[kpt 33 37 4] 27.3293 [0.000] 27.3293 [0.000] 30.1243 [0.000] 30.1243 [0.000] +[kpt 33 16 0] -66.9977 [1.000] -66.9977 [1.000] -33.2535 [1.000] -33.2535 [1.000] -33.1539 [1.000] +[kpt 33 16 1] -33.1539 [1.000] -33.0770 [1.000] -33.0770 [1.000] 16.0890 [1.000] 16.0890 [1.000] +[kpt 33 16 2] 16.3283 [1.000] 16.3283 [1.000] 16.7283 [1.000] 16.7283 [1.000] 20.1541 [0.000] +[kpt 33 16 3] 20.1541 [0.000] 20.2210 [0.000] 20.2210 [0.000] 25.5190 [0.000] 25.5190 [0.000] +[kpt 33 16 4] 27.3293 [0.000] 27.3293 [0.000] 30.1242 [0.000] 30.1243 [0.000] @@ -9424,29 +5459,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 34]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 34 37 0] -69.8995 [1.000] -69.8995 [1.000] -35.9757 [1.000] -35.9757 [1.000] -35.9757 [1.000] -[kpt 34 37 1] -35.9757 [1.000] -35.9757 [1.000] -35.9757 [1.000] 14.8800 [1.000] 14.8800 [1.000] -[kpt 34 37 2] 14.8800 [1.000] 14.8800 [1.000] 14.8800 [1.000] 14.8800 [1.000] 17.3446 [1.000] -[kpt 34 37 3] 17.3446 [1.000] 17.3446 [1.000] 17.3446 [1.000] 26.7347 [0.000] 26.7347 [0.000] -[kpt 34 37 4] 26.7347 [0.000] 26.7348 [0.000] 26.7348 [0.000] 26.7348 [0.000] +[kpt 34 16 0] -69.8996 [1.000] -69.8996 [1.000] -35.9757 [1.000] -35.9757 [1.000] -35.9757 [1.000] +[kpt 34 16 1] -35.9757 [1.000] -35.9757 [1.000] -35.9757 [1.000] 14.8800 [1.000] 14.8800 [1.000] +[kpt 34 16 2] 14.8800 [1.000] 14.8800 [1.000] 14.8800 [1.000] 14.8800 [1.000] 17.3445 [1.000] +[kpt 34 16 3] 17.3445 [1.000] 17.3445 [1.000] 17.3445 [1.000] 26.7348 [0.000] 26.7348 [0.000] +[kpt 34 16 4] 26.7348 [0.000] 26.7348 [0.000] 26.7348 [0.000] 26.7348 [0.000] ------------ SPIN DOWN -------------- -[kpt 34 37 0] -66.9969 [1.000] -66.9969 [1.000] -33.1645 [1.000] -33.1645 [1.000] -33.1645 [1.000] -[kpt 34 37 1] -33.1645 [1.000] -33.1645 [1.000] -33.1645 [1.000] 16.4030 [1.000] 16.4030 [1.000] -[kpt 34 37 2] 16.4030 [1.000] 16.4031 [1.000] 16.4031 [1.000] 16.4031 [1.000] 20.2282 [0.000] -[kpt 34 37 3] 20.2282 [0.000] 20.2282 [0.000] 20.2282 [0.000] 27.7417 [0.000] 27.7417 [0.000] -[kpt 34 37 4] 27.7417 [0.000] 27.7418 [0.000] 27.7418 [0.000] 27.7418 [0.000] +[kpt 34 16 0] -66.9969 [1.000] -66.9969 [1.000] -33.1645 [1.000] -33.1645 [1.000] -33.1645 [1.000] +[kpt 34 16 1] -33.1645 [1.000] -33.1645 [1.000] -33.1645 [1.000] 16.4030 [1.000] 16.4030 [1.000] +[kpt 34 16 2] 16.4030 [1.000] 16.4030 [1.000] 16.4030 [1.000] 16.4030 [1.000] 20.2282 [0.000] +[kpt 34 16 3] 20.2282 [0.000] 20.2282 [0.000] 20.2282 [0.000] 27.7417 [0.000] 27.7417 [0.000] +[kpt 34 16 4] 27.7417 [0.000] 27.7417 [0.000] 27.7417 [0.000] 27.7418 [0.000] Total charge in supercell = 31.99997003 - volume and energy per atom = 11.37481268 -3406.16342585 eV + volume and energy per atom = 11.37481268 -3406.16327267 eV - Vdd took 0.000083 seconds +@ION Ion Species Magnetization(Voronoi) +@ION 1 Fe 2.256 +@ION 2 Fe 2.259 + + Vdd took 0.000175 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 4 files = 8.5 Mb -WriteData: writing took 0.1 seconds, writing speed 72.879 Mbps +WriteData: total size of each of the 4 files = 8.7 Mb +WriteData: writing took 0.1 seconds, writing speed 97.819 Mbps WriteRestart: writing took 0.2 seconds @@ -9455,8 +5494,8 @@ WriteRestart: writing took 0.2 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 Fe 0.0000000 0.0000000 0.0000000 6.087 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 2 Fe 2.6772789 2.6772789 2.6772789 6.095 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 1 Fe 0.0000000 0.0000000 0.0000000 -0.004 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 2 Fe 2.6772789 2.6772789 2.6772789 0.004 0.0000000 0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 @@ -9469,158 +5508,143 @@ WriteRestart: writing took 0.2 seconds max |F| = 0.00000000 Ha/a0 (ion 1) WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 4 files = 8.5 Mb -WriteData: writing took 0.1 seconds, writing speed 72.873 Mbps -WriteRestart: writing took 0.1 seconds +WriteData: total size of each of the 4 files = 8.7 Mb +WriteData: writing took 0.1 seconds, writing speed 96.625 Mbps +WriteRestart: writing took 0.2 seconds --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 59.37 1.60 +1-TOTAL 40.38 2.52 ----------------------------------------------------------------------------- - 1-TOTAL: Init 1.84 0.05 - 1-TOTAL: run 57.54 1.56 + 1-TOTAL: Init 3.24 0.20 + 1-TOTAL: run 37.14 2.32 --------------------------------------------------------------------------- - 1-TOTAL: run: Force 0.38 0.01 - 1-TOTAL: run: Scf steps 55.07 1.49 + 1-TOTAL: run: Force 0.31 0.02 + 1-TOTAL: run: Scf steps 35.56 2.22 -2-Force 0.38 0.01 +2-Force 0.31 0.02 ----------------------------------------------------------------------------- - 2-Force: core correction 0.06 0.00 - 2-Force: corrections 0.07 0.00 + 2-Force: core correction 0.05 0.00 + 2-Force: corrections 0.05 0.00 2-Force: ion-ion 0.00 0.00 2-Force: local 0.00 0.00 - 2-Force: non-local 0.24 0.01 - 2-Force: non-local-betaxpsi 0.04 0.00 + 2-Force: non-local 0.20 0.01 + 2-Force: non-local-betaxpsi 0.03 0.00 2-Force: non-local-get gamma 0.00 0.00 - 2-Force: non-local-nlforce_par_Q 0.04 0.00 + 2-Force: non-local-nlforce_par_Q 0.03 0.00 2-Force: non-local-nlforce_par_gamma 0.00 0.00 2-Force: non-local-nlforce_par_omega 0.00 0.00 2-Force: non-local-partial gamma 0.01 0.00 2-Force: non-local-veff grad 0.00 0.00 2-Force: symmetrization 0.00 0.00 -2-Init 1.84 0.05 +2-Init 3.24 0.20 ----------------------------------------------------------------------------- - 2-Init: GetNewRho 0.22 0.01 - 2-Init: KpointClass 0.43 0.01 - 2-Init: LcaoGetPsi 0.06 0.00 + 2-Init: KpointClass 0.54 0.03 + 2-Init: LcaoGetPsi 1.29 0.08 2-Init: LcaoGetRho 0.06 0.00 - 2-Init: ReinitIonicPotentials 0.34 0.01 + 2-Init: ReinitIonicPotentials 0.23 0.01 2-Init: betaxpsi 0.03 0.00 2-Init: exchange/correlation 0.03 0.00 - 2-Init: hartree 0.01 0.00 + 2-Init: hartree 0.00 0.00 2-Init: normalization 0.00 0.00 - 2-Init: qfunct 0.17 0.00 - 2-Init: radial potentials 0.14 0.00 + 2-Init: qfunct 0.19 0.01 + 2-Init: radial potentials 0.12 0.01 2-Init: subdiag 0.19 0.01 - 2-Init: weights 0.06 0.00 + 2-Init: weights 0.04 0.00 -2-Scf steps 55.07 1.49 ------------------------------------------------------------------------------ - 2-Scf steps: Davidson 37.27 1.01 - 2-Scf steps: GetNewRho 8.34 0.23 - 2-Scf steps: Hartree 0.27 0.01 - 2-Scf steps: MgridSubspace 4.33 0.12 - 2-Scf steps: MixRho 0.11 0.00 - 2-Scf steps: exchange/correlation 1.11 0.03 - -3-MgridSubspace 4.33 0.12 +2-Scf steps 35.56 2.22 ----------------------------------------------------------------------------- - 3-MgridSubspace: AppNls 0.25 0.01 - 3-MgridSubspace: Beta x psi 0.32 0.01 - 3-MgridSubspace: Diagonalization 0.65 0.02 - 3-MgridSubspace: Mg_eig 3.10 0.08 + 2-Scf steps: Davidson 29.05 1.82 + 2-Scf steps: GetNewRho 4.07 0.25 + 2-Scf steps: Hartree 0.10 0.01 + 2-Scf steps: MixRho 0.05 0.00 + 2-Scf steps: exchange/correlation 0.40 0.03 -3-ReinitIonicPotentials 0.34 0.01 +3-ReinitIonicPotentials 0.23 0.01 ----------------------------------------------------------------------------- - 3-ReinitIonicPotentials: GetNlop 0.02 0.00 - 3-ReinitIonicPotentials: GetWeight 0.09 0.00 - 3-ReinitIonicPotentials: get_QI 0.03 0.00 - 3-ReinitIonicPotentials: get_qqq 0.21 0.01 + 3-ReinitIonicPotentials: GetNlop 0.01 0.00 + 3-ReinitIonicPotentials: GetWeight 0.08 0.00 + 3-ReinitIonicPotentials: get_QI 0.02 0.00 + 3-ReinitIonicPotentials: get_qqq 0.12 0.01 3-ReinitIonicPotentials: init_nuc 0.00 0.00 -4-Diagonalization 0.83 0.02 +4-Diagonalization 0.19 0.01 ----------------------------------------------------------------------------- 4-Diagonalization: Eigensolver 0.03 0.00 - 4-Diagonalization: Hpsi 0.58 0.02 - 4-Diagonalization: Update orbitals 0.06 0.00 + 4-Diagonalization: Hpsi 0.14 0.01 + 4-Diagonalization: Update orbitals 0.01 0.00 4-Diagonalization: dsygvx/zhegvx/folded 0.03 0.00 4-Diagonalization: lapack 0.03 0.00 - 4-Diagonalization: matrix setup/reduce 0.15 0.00 + 4-Diagonalization: matrix setup/reduce 0.02 0.00 -5-Functional 1.14 0.03 +5-Functional 0.43 0.03 ----------------------------------------------------------------------------- - 5-Functional: apply gradient 0.13 0.00 - 5-Functional: libxc 0.71 0.02 - 5-Functional: vxc 1.14 0.03 - 5-Functional: vxc grad 0.75 0.02 - 5-Functional: vxc local 0.25 0.01 + 5-Functional: apply gradient 0.05 0.00 + 5-Functional: libxc 0.27 0.02 + 5-Functional: vxc 0.43 0.03 + 5-Functional: vxc grad 0.29 0.02 + 5-Functional: vxc local 0.09 0.01 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 37.27 1.01 +6-Davidson 29.05 1.82 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 2.26 0.06 - 6-Davidson: apply hamiltonian 10.74 0.29 - 6-Davidson: diagonalization 2.38 0.06 - 6-Davidson: generate residuals 1.66 0.04 - 6-Davidson: matrix setup/reduce 4.36 0.12 - 6-Davidson: normalization 0.41 0.01 - 6-Davidson: precondition 13.69 0.37 - 6-Davidson: refresh h_psi and s_psi 0.16 0.00 + 6-Davidson: Betaxpsi 0.97 0.06 + 6-Davidson: apply hamiltonian 8.48 0.53 + 6-Davidson: diagonalization 2.42 0.15 + 6-Davidson: generate residuals 0.85 0.05 + 6-Davidson: matrix setup/reduce 1.71 0.11 + 6-Davidson: normalization 0.08 0.00 + 6-Davidson: precondition 13.45 0.84 + 6-Davidson: refresh h_psi and s_psi 0.06 0.00 6-Davidson: reset hr,sr,vr 0.00 0.00 - 6-Davidson: rotate orbitals 0.99 0.03 + 6-Davidson: rotate orbitals 0.36 0.02 -AppNls 3.16 0.09 +AppNls 1.29 0.08 ----------------------------------------------------------------------------- - AppNls: data_rearrange 0.02 0.00 + AppNls: data_rearrange 0.01 0.00 --------------------------------------------------------------------------- - AppNls: data_rearrange: alloc and zeros 0.01 0.00 - AppNls: data_rearrange: dnm 0.01 0.00 + AppNls: data_rearrange: alloc and zeros 0.00 0.00 + AppNls: data_rearrange: dnm 0.00 0.00 AppNls: data_rearrange: sint 0.00 0.00 - AppNls: ns 1.23 0.03 - AppNls: ns_work 0.01 0.00 - AppNls: nv 1.43 0.04 - AppNls: nv_work 0.02 0.00 + AppNls: ns 0.54 0.03 + AppNls: ns_work 0.00 0.00 + AppNls: nv 0.58 0.04 + AppNls: nv_work 0.01 0.00 -App_gradient 0.28 0.01 +App_gradient 0.17 0.01 -Compute Hpsi 0.58 0.02 +Compute Hpsi 0.14 0.01 ----------------------------------------------------------------------------- - Compute Hpsi: AppNls 0.16 0.00 - Compute Hpsi: Threaded Apply H 0.42 0.01 + Compute Hpsi: AppNls 0.02 0.00 + Compute Hpsi: Threaded Apply H 0.11 0.01 -GlobalSums 0.10 0.00 +GlobalSums 0.09 0.01 -Init 1.40 0.04 +Init 2.70 0.17 -Init Voronoi 0.07 0.00 +Init Voronoi 0.06 0.00 -Mix rho 0.11 0.00 +Mix rho 0.05 0.00 ----------------------------------------------------------------------------- - Mix rho: Broyden 0.10 0.00 - Mix rho: Linear 0.01 0.00 + Mix rho: Broyden 0.05 0.00 Orbital 0.02 0.00 ----------------------------------------------------------------------------- Orbital: phase and set 0.02 0.00 Orbital: proj cal 0.02 0.00 -VhPfft 0.14 0.00 +VhPfft 0.05 0.00 -Weight 0.04 0.00 +Weight 0.03 0.00 -radial beta 0.10 0.00 +radial beta 0.07 0.00 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 2.02 2.02 2.02 ------------------------------------------------------------------------------ - -Mg_eig 3.03 3.03 3.03 +GlobalSums 0.57 0.57 0.57 ----------------------------------------------------------------------------- - Mg_eig: apply hamiltonian 1.82 1.82 1.82 - Mg_eig: mgrid_solv 0.82 0.82 0.82 diff --git a/tests/RMG/Mg_2atom/input b/tests/RMG/Mg_2atom/input index 84d33799a..da4c9afbb 100644 --- a/tests/RMG/Mg_2atom/input +++ b/tests/RMG/Mg_2atom/input @@ -1,6 +1,6 @@ # Mg 2-atom test cell with k-points # Expected energy -test_energy="-108.64666365" +test_energy="-108.64666403" test_steps = "10" test_steps_tolerance = "1" diff --git a/tests/RMG/Mg_2atom/input.ref.log b/tests/RMG/Mg_2atom/input.ref.log index 4432bf8be..876e45cc1 100644 --- a/tests/RMG/Mg_2atom/input.ref.log +++ b/tests/RMG/Mg_2atom/input.ref.log @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: 5.5.0-develop-221f9f12 -Build Date: May 6 2024 12:58:47 -Start time: Mon May 6 15:40:43 2024 +Code Revision: 6.1.0-develop-97c024da +Build Date: Jun 20 2024 17:43:18 +Start time: Thu Jun 20 17:48:19 2024 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -124,11 +124,14 @@ SCF Cycle Settings Hartree Solver: PFFT Interpolation type: FFT +Adaptive Interpolation + On: cmix 0.358577672 + Finite Difference parameters Kohn Sham FD Order: 8 Force Gradient Order: 8 Adaptive Finite Differencing: On - Adaptive CFAC: 0.171861543 + Adaptive CFAC: 0.171777898 Subspace Diagonalization Options Frequency: every 1 SCF step(s) @@ -221,7 +224,7 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 [kpt 0 -1 0] -69.0455 [2.000] -69.0387 [2.000] -35.9758 [2.000] -35.9093 [2.000] -35.9067 [2.000] [kpt 0 -1 1] -35.8991 [2.000] -35.8889 [2.000] -35.8827 [2.000] -0.6699 [2.000] 4.9882 [2.000] [kpt 0 -1 2] 5.1918 [2.000] 18.0321 [0.000] 18.2700 [0.000] 18.8887 [0.000] 19.0467 [0.000] -[kpt 0 -1 3] 19.4725 [0.000] 42.6017 [0.000] 67.7277 [0.000] +[kpt 0 -1 3] 19.4725 [0.000] 42.6024 [0.000] 67.7276 [0.000] @@ -231,7 +234,7 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 [kpt 1 -1 0] -69.0438 [2.000] -69.0404 [2.000] -35.9608 [2.000] -35.9297 [2.000] -35.9012 [2.000] [kpt 1 -1 1] -35.8995 [2.000] -35.8874 [2.000] -35.8842 [2.000] -0.0048 [2.000] 1.9303 [2.000] [kpt 1 -1 2] 9.3656 [0.000] 18.2819 [0.000] 18.6413 [0.000] 19.1254 [0.000] 19.4567 [0.000] -[kpt 1 -1 3] 20.0577 [0.000] 22.6111 [0.000] 45.3690 [0.000] +[kpt 1 -1 3] 20.0577 [0.000] 22.6111 [0.000] 45.3693 [0.000] @@ -241,7 +244,7 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.200000 0 [kpt 2 -1 0] -69.0446 [2.000] -69.0381 [2.000] -35.9726 [2.000] -35.9132 [2.000] -35.9103 [2.000] [kpt 2 -1 1] -35.9074 [2.000] -35.8921 [2.000] -35.8861 [2.000] 0.1567 [2.000] 5.7158 [2.000] [kpt 2 -1 2] 6.0255 [2.000] 13.8465 [0.000] 15.4638 [0.000] 16.0555 [0.000] 22.8020 [0.000] -[kpt 2 -1 3] 23.2478 [0.000] 27.8685 [0.000] 29.0139 [0.000] +[kpt 2 -1 3] 23.2478 [0.000] 27.8686 [0.000] 29.0139 [0.000] @@ -291,7 +294,7 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.200000 0.200000 0 [kpt 7 -1 0] -69.0419 [2.000] -69.0389 [2.000] -35.9588 [2.000] -35.9375 [2.000] -35.9153 [2.000] [kpt 7 -1 1] -35.9092 [2.000] -35.8943 [2.000] -35.8912 [2.000] 2.4130 [2.000] 4.3214 [2.000] [kpt 7 -1 2] 10.0993 [0.000] 11.0506 [0.000] 12.3402 [0.000] 14.4975 [0.000] 21.3210 [0.000] -[kpt 7 -1 3] 22.0627 [0.000] 32.8287 [0.000] 33.5508 [0.000] +[kpt 7 -1 3] 22.0627 [0.000] 32.8287 [0.000] 33.5509 [0.000] @@ -338,10 +341,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.200000 -0.400000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.200000 -0.200000 0.000000 -[kpt 12 -1 0] -69.0447 [2.000] -69.0380 [2.000] -35.9741 [2.000] -35.9088 [2.000] -35.9088 [2.000] +[kpt 12 -1 0] -69.0448 [2.000] -69.0380 [2.000] -35.9741 [2.000] -35.9089 [2.000] -35.9088 [2.000] [kpt 12 -1 1] -35.9011 [2.000] -35.8980 [2.000] -35.8906 [2.000] 0.1495 [2.000] 5.7160 [2.000] [kpt 12 -1 2] 6.0272 [2.000] 11.8740 [0.000] 15.7122 [0.000] 19.1067 [0.000] 23.2752 [0.000] -[kpt 12 -1 3] 25.5912 [0.000] 26.8080 [0.000] 41.9423 [0.000] +[kpt 12 -1 3] 25.5913 [0.000] 26.8080 [0.000] 41.9424 [0.000] @@ -351,7 +354,7 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.200000 -0.200000 0 [kpt 13 -1 0] -69.0431 [2.000] -69.0397 [2.000] -35.9595 [2.000] -35.9294 [2.000] -35.9029 [2.000] [kpt 13 -1 1] -35.9014 [2.000] -35.8961 [2.000] -35.8924 [2.000] 0.8048 [2.000] 2.7398 [2.000] [kpt 13 -1 2] 10.0970 [0.000] 12.4210 [0.000] 16.1934 [0.000] 19.3509 [0.000] 20.3990 [0.000] -[kpt 13 -1 3] 23.0447 [0.000] 24.1108 [0.000] 28.0323 [0.000] +[kpt 13 -1 3] 23.0446 [0.000] 24.1107 [0.000] 28.0323 [0.000] @@ -359,7 +362,7 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.200000 -0.200000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.400000 0.400000 0.000000 [kpt 14 -1 0] -69.0425 [2.000] -69.0362 [2.000] -35.9682 [2.000] -35.9148 [2.000] -35.9115 [2.000] -[kpt 14 -1 1] -35.9092 [2.000] -35.9084 [2.000] -35.9019 [2.000] 4.9146 [2.000] 5.0948 [2.000] +[kpt 14 -1 1] -35.9092 [2.000] -35.9084 [2.000] -35.9020 [2.000] 4.9146 [2.000] 5.0948 [2.000] [kpt 14 -1 2] 8.6262 [0.000] 12.2658 [0.000] 13.8513 [0.000] 15.1956 [0.000] 27.0312 [0.000] [kpt 14 -1 3] 28.5894 [0.000] 49.3521 [0.000] 50.9016 [0.000] @@ -404,7 +407,7 @@ Davidson converged in 4 steps Davidson converged in 4 steps Davidson converged in 4 steps -FERMI ENERGY = 6.20904919 eV +FERMI ENERGY = 6.20904903 eV @@ EIGENVALUE SUM = -25.470708 Ha @@ ION_ION = -53.587199 Ha @@ ELECTROSTATIC = -33.761844 Ha @@ -415,7 +418,7 @@ FERMI ENERGY = 6.20904919 eV Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 8 files = 3.3 Mb -WriteData: writing took 0.0 seconds, writing speed 98.317 Mbps +WriteData: writing took 0.0 seconds, writing speed 99.098 Mbps WriteRestart: writing took 0.0 seconds @@ -462,9 +465,9 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.200000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.400000 0.000000 [kpt 4 0 0] -69.0433 [2.000] -69.0374 [2.000] -35.9679 [2.000] -35.9242 [2.000] -35.9222 [2.000] -[kpt 4 0 1] -35.9126 [2.000] -35.8965 [2.000] -35.8909 [2.000] 2.4338 [2.000] 6.0923 [2.000] +[kpt 4 0 1] -35.9127 [2.000] -35.8965 [2.000] -35.8909 [2.000] 2.4338 [2.000] 6.0923 [2.000] [kpt 4 0 2] 7.5051 [0.000] 8.3735 [0.000] 11.7975 [0.000] 11.9235 [0.000] 13.7439 [0.000] -[kpt 4 0 3] 13.8998 [0.000] 19.4645 [0.000] 20.6260 [0.000] +[kpt 4 0 3] 13.8998 [0.000] 19.4646 [0.000] 20.6260 [0.000] @@ -481,7 +484,7 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.400000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.200000 0.200000 0.000000 -[kpt 6 0 0] -69.0436 [2.000] -69.0377 [2.000] -35.9685 [2.000] -35.9218 [2.000] -35.9196 [2.000] +[kpt 6 0 0] -69.0436 [2.000] -69.0377 [2.000] -35.9685 [2.000] -35.9218 [2.000] -35.9197 [2.000] [kpt 6 0 1] -35.9128 [2.000] -35.8961 [2.000] -35.8901 [2.000] 1.6663 [2.000] 6.7837 [0.000] [kpt 6 0 2] 7.1872 [0.000] 9.1351 [0.000] 9.9045 [0.000] 14.4085 [0.000] 15.4486 [0.000] [kpt 6 0 3] 16.0194 [0.000] 19.4755 [0.000] 20.0360 [0.000] @@ -491,7 +494,7 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.200000 0.200000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.200000 0.200000 0.333333 -[kpt 7 0 0] -69.0421 [2.000] -69.0391 [2.000] -35.9595 [2.000] -35.9380 [2.000] -35.9156 [2.000] +[kpt 7 0 0] -69.0421 [2.000] -69.0392 [2.000] -35.9595 [2.000] -35.9380 [2.000] -35.9156 [2.000] [kpt 7 0 1] -35.9096 [2.000] -35.8946 [2.000] -35.8916 [2.000] 2.2759 [2.000] 4.0719 [2.000] [kpt 7 0 2] 9.6954 [0.000] 9.7785 [0.000] 11.1696 [0.000] 11.9818 [0.000] 12.1880 [0.000] [kpt 7 0 3] 16.6062 [0.000] 18.8257 [0.000] 20.5234 [0.000] @@ -534,7 +537,7 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.200000 -0.400000 0 [kpt 11 0 0] -69.0422 [2.000] -69.0390 [2.000] -35.9589 [2.000] -35.9327 [2.000] -35.9116 [2.000] [kpt 11 0 1] -35.9078 [2.000] -35.9005 [2.000] -35.8974 [2.000] 2.2787 [2.000] 4.0810 [2.000] [kpt 11 0 2] 9.6712 [0.000] 9.7967 [0.000] 10.7660 [0.000] 11.8975 [0.000] 12.6366 [0.000] -[kpt 11 0 3] 17.2545 [0.000] 19.6622 [0.000] 20.5601 [0.000] +[kpt 11 0 3] 17.2544 [0.000] 19.6622 [0.000] 20.5601 [0.000] @@ -542,7 +545,7 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.200000 -0.400000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.200000 -0.200000 0.000000 [kpt 12 0 0] -69.0450 [2.000] -69.0382 [2.000] -35.9750 [2.000] -35.9093 [2.000] -35.9092 [2.000] -[kpt 12 0 1] -35.9015 [2.000] -35.8983 [2.000] -35.8909 [2.000] 0.1112 [2.000] 5.2756 [2.000] +[kpt 12 0 1] -35.9016 [2.000] -35.8983 [2.000] -35.8909 [2.000] 0.1112 [2.000] 5.2756 [2.000] [kpt 12 0 2] 5.8748 [2.000] 11.3276 [0.000] 14.8335 [0.000] 15.0433 [0.000] 17.9699 [0.000] [kpt 12 0 3] 21.3068 [0.000] 21.9954 [0.000] 22.9321 [0.000] @@ -594,15 +597,15 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.400000 -0.400000 0 [kpt 17 0 0] -69.0420 [2.000] -69.0387 [2.000] -35.9582 [2.000] -35.9295 [2.000] -35.9104 [2.000] [kpt 17 0 1] -35.9056 [2.000] -35.9056 [2.000] -35.9049 [2.000] 3.0443 [2.000] 4.8344 [2.000] [kpt 17 0 2] 6.8211 [0.000] 8.5385 [0.000] 11.8874 [0.000] 14.0469 [0.000] 14.5436 [0.000] -[kpt 17 0 3] 15.3164 [0.000] 17.0585 [0.000] 17.7635 [0.000] +[kpt 17 0 3] 15.3164 [0.000] 17.0585 [0.000] 17.7634 [0.000] Total charge in supercell = 20.00000000 - quench: [md: 0/100 scf: 0/200 step time: 0.62 scf time: 0.68 secs RMS[dV]: ******** ] + quench: [md: 0/100 scf: 0/200 step time: 0.88 scf time: 0.94 secs RMS[dV]: ******** ] -average potential = 3.23e-16 +average potential = 3.59e-16 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -613,19 +616,19 @@ Davidson converged in 2 steps Davidson converged in 1 steps Davidson converged in 2 steps -FERMI ENERGY = 6.16460240 eV -@@ EIGENVALUE SUM = -25.733164 Ha +FERMI ENERGY = 6.16460563 eV +@@ EIGENVALUE SUM = -25.733075 Ha @@ ION_ION = -53.587199 Ha -@@ ELECTROSTATIC = -33.489886 Ha -@@ VXC = -18.050091 Ha -@@ EXC = -13.886803 Ha -@@ TOTAL ENERGY = -108.646960 Ha +@@ ELECTROSTATIC = -33.489980 Ha +@@ VXC = -18.050112 Ha +@@ EXC = -13.886819 Ha +@@ TOTAL ENERGY = -108.646961 Ha @@ estimated error = 4.54e-03 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 1/200 step time: 0.42 scf time: 1.11 secs RMS[dV]: 1.20e-02 ] + quench: [md: 0/100 scf: 1/200 step time: 0.75 scf time: 1.70 secs RMS[dV]: 1.20e-02 ] -average potential = 6.10e-16 +average potential = 6.28e-16 Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 4 steps @@ -636,19 +639,19 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 6 steps -FERMI ENERGY = 6.12964607 eV -@@ EIGENVALUE SUM = -25.941078 Ha +FERMI ENERGY = 6.12964808 eV +@@ EIGENVALUE SUM = -25.940954 Ha @@ ION_ION = -53.587199 Ha -@@ ELECTROSTATIC = -33.276551 Ha -@@ VXC = -18.027855 Ha -@@ EXC = -13.869701 Ha +@@ ELECTROSTATIC = -33.276682 Ha +@@ VXC = -18.027886 Ha +@@ EXC = -13.869724 Ha @@ TOTAL ENERGY = -108.646673 Ha @@ estimated error = 1.03e-03 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 2/200 step time: 0.49 scf time: 1.60 secs RMS[dV]: 5.27e-03 ] + quench: [md: 0/100 scf: 2/200 step time: 1.13 scf time: 2.82 secs RMS[dV]: 5.27e-03 ] -average potential = 1.11e-15 +average potential = -1.69e-15 Davidson converged in 6 steps Davidson converged in 6 steps Davidson converged in 4 steps @@ -659,19 +662,19 @@ Davidson converged in 3 steps Davidson converged in 8 steps Davidson converged in 3 steps -FERMI ENERGY = 6.13078810 eV -@@ EIGENVALUE SUM = -25.900823 Ha +FERMI ENERGY = 6.13079212 eV +@@ EIGENVALUE SUM = -25.900715 Ha @@ ION_ION = -53.587199 Ha -@@ ELECTROSTATIC = -33.319604 Ha -@@ VXC = -18.039884 Ha -@@ EXC = -13.878926 Ha -@@ TOTAL ENERGY = -108.646667 Ha -@@ estimated error = 2.01e-05 Ha +@@ ELECTROSTATIC = -33.319717 Ha +@@ VXC = -18.039906 Ha +@@ EXC = -13.878943 Ha +@@ TOTAL ENERGY = -108.646668 Ha +@@ estimated error = 2.00e-05 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 3/200 step time: 0.85 scf time: 2.44 secs RMS[dV]: 5.17e-04 ] + quench: [md: 0/100 scf: 3/200 step time: 1.23 scf time: 4.05 secs RMS[dV]: 5.16e-04 ] -average potential = 1.26e-15 +average potential = -6.10e-16 Davidson converged in 2 steps Davidson converged in 4 steps Davidson converged in 2 steps @@ -682,19 +685,19 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 6.12940099 eV -@@ EIGENVALUE SUM = -25.920065 Ha +FERMI ENERGY = 6.12940512 eV +@@ EIGENVALUE SUM = -25.919945 Ha @@ ION_ION = -53.587199 Ha -@@ ELECTROSTATIC = -33.299314 Ha -@@ VXC = -18.035405 Ha -@@ EXC = -13.875492 Ha +@@ ELECTROSTATIC = -33.299440 Ha +@@ VXC = -18.035431 Ha +@@ EXC = -13.875512 Ha @@ TOTAL ENERGY = -108.646664 Ha -@@ estimated error = 5.55e-06 Ha +@@ estimated error = 5.54e-06 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 4/200 step time: 0.50 scf time: 2.95 secs RMS[dV]: 1.54e-04 ] + quench: [md: 0/100 scf: 4/200 step time: 0.86 scf time: 4.90 secs RMS[dV]: 1.54e-04 ] -average potential = 1.49e-15 +average potential = -6.46e-16 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -705,25 +708,25 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 3 steps -FERMI ENERGY = 6.12936073 eV -@@ EIGENVALUE SUM = -25.919763 Ha +FERMI ENERGY = 6.12936490 eV +@@ EIGENVALUE SUM = -25.919642 Ha @@ ION_ION = -53.587199 Ha -@@ ELECTROSTATIC = -33.299640 Ha -@@ VXC = -18.035527 Ha -@@ EXC = -13.875590 Ha +@@ ELECTROSTATIC = -33.299767 Ha +@@ VXC = -18.035554 Ha +@@ EXC = -13.875610 Ha @@ TOTAL ENERGY = -108.646664 Ha -@@ estimated error = 1.14e-07 Ha +@@ estimated error = 1.13e-07 Ha Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 8 files = 3.4 Mb -WriteData: writing took 0.0 seconds, writing speed 95.045 Mbps +WriteData: writing took 0.0 seconds, writing speed 97.565 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 5 0] -69.8602 [2.000] -69.8536 [2.000] -36.6989 [2.000] -36.6350 [2.000] -36.6259 [2.000] -[kpt 0 5 1] -36.6202 [2.000] -36.6110 [2.000] -36.6038 [2.000] -0.7500 [2.000] 4.4892 [2.000] +[kpt 0 5 0] -69.8599 [2.000] -69.8533 [2.000] -36.6987 [2.000] -36.6348 [2.000] -36.6257 [2.000] +[kpt 0 5 1] -36.6200 [2.000] -36.6109 [2.000] -36.6036 [2.000] -0.7500 [2.000] 4.4892 [2.000] [kpt 0 5 2] 5.0147 [2.000] 16.6787 [0.000] 17.1964 [0.000] 17.2437 [0.000] 17.8859 [0.000] [kpt 0 5 3] 18.1229 [0.000] 18.2155 [0.000] 20.5154 [0.000] @@ -732,8 +735,8 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.333333 -[kpt 1 5 0] -69.8585 [2.000] -69.8553 [2.000] -36.6840 [2.000] -36.6529 [2.000] -36.6245 [2.000] -[kpt 1 5 1] -36.6216 [2.000] -36.6073 [2.000] -36.6045 [2.000] -0.1233 [2.000] 1.7279 [2.000] +[kpt 1 5 0] -69.8582 [2.000] -69.8549 [2.000] -36.6838 [2.000] -36.6527 [2.000] -36.6243 [2.000] +[kpt 1 5 1] -36.6214 [2.000] -36.6072 [2.000] -36.6044 [2.000] -0.1233 [2.000] 1.7279 [2.000] [kpt 1 5 2] 8.8345 [0.000] 13.7193 [0.000] 17.6751 [0.000] 17.6892 [0.000] 18.0973 [0.000] [kpt 1 5 3] 18.4489 [0.000] 18.4500 [0.000] 18.7082 [0.000] @@ -742,8 +745,8 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.200000 0.000000 -[kpt 2 5 0] -69.8593 [2.000] -69.8531 [2.000] -36.6959 [2.000] -36.6359 [2.000] -36.6298 [2.000] -[kpt 2 5 1] -36.6244 [2.000] -36.6161 [2.000] -36.6107 [2.000] 0.0375 [2.000] 5.2050 [2.000] +[kpt 2 5 0] -69.8590 [2.000] -69.8528 [2.000] -36.6957 [2.000] -36.6357 [2.000] -36.6297 [2.000] +[kpt 2 5 1] -36.6243 [2.000] -36.6159 [2.000] -36.6106 [2.000] 0.0375 [2.000] 5.2050 [2.000] [kpt 2 5 2] 5.7688 [2.000] 11.3920 [0.000] 14.6053 [0.000] 14.9686 [0.000] 16.7325 [0.000] [kpt 2 5 3] 19.5553 [0.000] 20.7063 [0.000] 20.8793 [0.000] @@ -752,18 +755,18 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.200000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.200000 0.333333 -[kpt 3 5 0] -69.8578 [2.000] -69.8547 [2.000] -36.6827 [2.000] -36.6540 [2.000] -36.6283 [2.000] -[kpt 3 5 1] -36.6255 [2.000] -36.6124 [2.000] -36.6101 [2.000] 0.6584 [2.000] 2.4924 [2.000] +[kpt 3 5 0] -69.8575 [2.000] -69.8544 [2.000] -36.6825 [2.000] -36.6538 [2.000] -36.6282 [2.000] +[kpt 3 5 1] -36.6253 [2.000] -36.6122 [2.000] -36.6099 [2.000] 0.6584 [2.000] 2.4924 [2.000] [kpt 3 5 2] 9.4764 [0.000] 11.9386 [0.000] 13.4915 [0.000] 14.2418 [0.000] 15.3744 [0.000] -[kpt 3 5 3] 16.2959 [0.000] 17.2415 [0.000] 17.5430 [0.000] +[kpt 3 5 3] 16.2959 [0.000] 17.2416 [0.000] 17.5430 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.400000 0.000000 -[kpt 4 5 0] -69.8579 [2.000] -69.8522 [2.000] -36.6908 [2.000] -36.6383 [2.000] -36.6377 [2.000] -[kpt 4 5 1] -36.6339 [2.000] -36.6209 [2.000] -36.6197 [2.000] 2.3578 [2.000] 6.0166 [2.000] +[kpt 4 5 0] -69.8576 [2.000] -69.8519 [2.000] -36.6906 [2.000] -36.6382 [2.000] -36.6375 [2.000] +[kpt 4 5 1] -36.6338 [2.000] -36.6208 [2.000] -36.6195 [2.000] 2.3578 [2.000] 6.0166 [2.000] [kpt 4 5 2] 7.3517 [0.000] 8.2582 [0.000] 11.0031 [0.000] 11.6847 [0.000] 13.5642 [0.000] [kpt 4 5 3] 13.7315 [0.000] 18.0149 [0.000] 18.7736 [0.000] @@ -772,8 +775,8 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.400000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.400000 0.333333 -[kpt 5 5 0] -69.8565 [2.000] -69.8537 [2.000] -36.6807 [2.000] -36.6569 [2.000] -36.6362 [2.000] -[kpt 5 5 1] -36.6327 [2.000] -36.6184 [2.000] -36.6165 [2.000] 2.9607 [2.000] 4.7197 [2.000] +[kpt 5 5 0] -69.8562 [2.000] -69.8534 [2.000] -36.6805 [2.000] -36.6567 [2.000] -36.6360 [2.000] +[kpt 5 5 1] -36.6325 [2.000] -36.6182 [2.000] -36.6164 [2.000] 2.9607 [2.000] 4.7198 [2.000] [kpt 5 5 2] 6.7800 [0.000] 8.4758 [0.000] 11.7319 [0.000] 13.7595 [0.000] 14.0727 [0.000] [kpt 5 5 3] 14.9127 [0.000] 15.6753 [0.000] 16.9821 [0.000] @@ -782,8 +785,8 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.400000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.200000 0.200000 0.000000 -[kpt 6 5 0] -69.8582 [2.000] -69.8525 [2.000] -36.6913 [2.000] -36.6378 [2.000] -36.6325 [2.000] -[kpt 6 5 1] -36.6269 [2.000] -36.6249 [2.000] -36.6228 [2.000] 1.5909 [2.000] 6.6381 [0.000] +[kpt 6 5 0] -69.8579 [2.000] -69.8522 [2.000] -36.6911 [2.000] -36.6376 [2.000] -36.6323 [2.000] +[kpt 6 5 1] -36.6267 [2.000] -36.6248 [2.000] -36.6226 [2.000] 1.5909 [2.000] 6.6381 [0.000] [kpt 6 5 2] 7.0660 [0.000] 8.9893 [0.000] 9.7207 [0.000] 13.2959 [0.000] 13.8220 [0.000] [kpt 6 5 3] 15.8829 [0.000] 19.2761 [0.000] 19.9239 [0.000] @@ -792,8 +795,8 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.200000 0.200000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.200000 0.200000 0.333333 -[kpt 7 5 0] -69.8567 [2.000] -69.8539 [2.000] -36.6810 [2.000] -36.6566 [2.000] -36.6311 [2.000] -[kpt 7 5 1] -36.6283 [2.000] -36.6207 [2.000] -36.6186 [2.000] 2.2000 [2.000] 3.9952 [2.000] +[kpt 7 5 0] -69.8564 [2.000] -69.8536 [2.000] -36.6808 [2.000] -36.6564 [2.000] -36.6309 [2.000] +[kpt 7 5 1] -36.6281 [2.000] -36.6205 [2.000] -36.6184 [2.000] 2.2000 [2.000] 3.9952 [2.000] [kpt 7 5 2] 9.5625 [0.000] 9.5702 [0.000] 10.9840 [0.000] 11.3109 [0.000] 12.0402 [0.000] [kpt 7 5 3] 16.2014 [0.000] 18.3656 [0.000] 18.3693 [0.000] @@ -802,8 +805,8 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.200000 0.200000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.200000 0.400000 0.000000 -[kpt 8 5 0] -69.8574 [2.000] -69.8518 [2.000] -36.6899 [2.000] -36.6405 [2.000] -36.6374 [2.000] -[kpt 8 5 1] -36.6344 [2.000] -36.6241 [2.000] -36.6223 [2.000] 4.6003 [2.000] 4.6276 [2.000] +[kpt 8 5 0] -69.8571 [2.000] -69.8515 [2.000] -36.6897 [2.000] -36.6403 [2.000] -36.6373 [2.000] +[kpt 8 5 1] -36.6343 [2.000] -36.6240 [2.000] -36.6221 [2.000] 4.6003 [2.000] 4.6276 [2.000] [kpt 8 5 2] 8.2012 [0.000] 9.2176 [0.000] 9.8342 [0.000] 10.1533 [0.000] 10.8925 [0.000] [kpt 8 5 3] 13.3695 [0.000] 14.6317 [0.000] 19.1876 [0.000] @@ -812,8 +815,8 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.200000 0.400000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.200000 0.400000 0.333333 -[kpt 9 5 0] -69.8560 [2.000] -69.8532 [2.000] -36.6800 [2.000] -36.6564 [2.000] -36.6385 [2.000] -[kpt 9 5 1] -36.6349 [2.000] -36.6204 [2.000] -36.6184 [2.000] 5.1539 [2.000] 5.1915 [2.000] +[kpt 9 5 0] -69.8557 [2.000] -69.8529 [2.000] -36.6798 [2.000] -36.6562 [2.000] -36.6383 [2.000] +[kpt 9 5 1] -36.6348 [2.000] -36.6203 [2.000] -36.6182 [2.000] 5.1539 [2.000] 5.1915 [2.000] [kpt 9 5 2] 7.0116 [0.000] 7.0779 [0.000] 9.0214 [0.000] 10.5848 [0.000] 14.0835 [0.000] [kpt 9 5 3] 14.4967 [0.000] 17.7564 [0.000] 18.4960 [0.000] @@ -822,8 +825,8 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.200000 0.400000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.200000 -0.400000 0.000000 -[kpt 10 5 0] -69.8584 [2.000] -69.8523 [2.000] -36.6938 [2.000] -36.6413 [2.000] -36.6353 [2.000] -[kpt 10 5 1] -36.6342 [2.000] -36.6184 [2.000] -36.6129 [2.000] 1.5922 [2.000] 6.6379 [0.000] +[kpt 10 5 0] -69.8581 [2.000] -69.8519 [2.000] -36.6936 [2.000] -36.6411 [2.000] -36.6351 [2.000] +[kpt 10 5 1] -36.6340 [2.000] -36.6183 [2.000] -36.6127 [2.000] 1.5922 [2.000] 6.6379 [0.000] [kpt 10 5 2] 7.1765 [0.000] 9.0369 [0.000] 9.2896 [0.000] 13.6201 [0.000] 14.4128 [0.000] [kpt 10 5 3] 15.5444 [0.000] 19.5709 [0.000] 20.5565 [0.000] @@ -832,8 +835,8 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.200000 -0.400000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.200000 -0.400000 0.333333 -[kpt 11 5 0] -69.8569 [2.000] -69.8538 [2.000] -36.6811 [2.000] -36.6535 [2.000] -36.6393 [2.000] -[kpt 11 5 1] -36.6355 [2.000] -36.6144 [2.000] -36.6122 [2.000] 2.2027 [2.000] 4.0041 [2.000] +[kpt 11 5 0] -69.8565 [2.000] -69.8535 [2.000] -36.6809 [2.000] -36.6533 [2.000] -36.6391 [2.000] +[kpt 11 5 1] -36.6354 [2.000] -36.6143 [2.000] -36.6120 [2.000] 2.2027 [2.000] 4.0041 [2.000] [kpt 11 5 2] 9.5366 [0.000] 9.5534 [0.000] 10.5282 [0.000] 11.5118 [0.000] 12.4148 [0.000] [kpt 11 5 3] 16.4482 [0.000] 18.2310 [0.000] 18.3197 [0.000] @@ -842,9 +845,9 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.200000 -0.400000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.200000 -0.200000 0.000000 -[kpt 12 5 0] -69.8595 [2.000] -69.8530 [2.000] -36.6973 [2.000] -36.6345 [2.000] -36.6345 [2.000] -[kpt 12 5 1] -36.6275 [2.000] -36.6131 [2.000] -36.6057 [2.000] 0.0373 [2.000] 5.2062 [2.000] -[kpt 12 5 2] 5.7851 [2.000] 11.2198 [0.000] 14.6283 [0.000] 14.8481 [0.000] 16.1541 [0.000] +[kpt 12 5 0] -69.8592 [2.000] -69.8527 [2.000] -36.6971 [2.000] -36.6344 [2.000] -36.6343 [2.000] +[kpt 12 5 1] -36.6274 [2.000] -36.6129 [2.000] -36.6056 [2.000] 0.0373 [2.000] 5.2062 [2.000] +[kpt 12 5 2] 5.7851 [2.000] 11.2199 [0.000] 14.6283 [0.000] 14.8481 [0.000] 16.1542 [0.000] [kpt 12 5 3] 17.3420 [0.000] 19.5201 [0.000] 20.4852 [0.000] @@ -852,8 +855,8 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.200000 -0.200000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.200000 -0.200000 0.333333 -[kpt 13 5 0] -69.8579 [2.000] -69.8546 [2.000] -36.6828 [2.000] -36.6523 [2.000] -36.6328 [2.000] -[kpt 13 5 1] -36.6293 [2.000] -36.6092 [2.000] -36.6064 [2.000] 0.6586 [2.000] 2.4941 [2.000] +[kpt 13 5 0] -69.8575 [2.000] -69.8543 [2.000] -36.6826 [2.000] -36.6522 [2.000] -36.6326 [2.000] +[kpt 13 5 1] -36.6291 [2.000] -36.6090 [2.000] -36.6063 [2.000] 0.6586 [2.000] 2.4941 [2.000] [kpt 13 5 2] 9.5064 [0.000] 11.6869 [0.000] 13.5341 [0.000] 14.4492 [0.000] 15.6073 [0.000] [kpt 13 5 3] 16.1075 [0.000] 16.9793 [0.000] 18.0605 [0.000] @@ -862,9 +865,9 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.200000 -0.200000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.400000 0.400000 0.000000 -[kpt 14 5 0] -69.8573 [2.000] -69.8513 [2.000] -36.6923 [2.000] -36.6473 [2.000] -36.6387 [2.000] -[kpt 14 5 1] -36.6348 [2.000] -36.6185 [2.000] -36.6124 [2.000] 4.6085 [2.000] 4.6566 [2.000] -[kpt 14 5 2] 8.1315 [0.000] 9.0818 [0.000] 9.6299 [0.000] 11.5967 [0.000] 13.2633 [0.000] +[kpt 14 5 0] -69.8570 [2.000] -69.8509 [2.000] -36.6922 [2.000] -36.6471 [2.000] -36.6385 [2.000] +[kpt 14 5 1] -36.6346 [2.000] -36.6184 [2.000] -36.6122 [2.000] 4.6085 [2.000] 4.6566 [2.000] +[kpt 14 5 2] 8.1316 [0.000] 9.0818 [0.000] 9.6299 [0.000] 11.5967 [0.000] 13.2633 [0.000] [kpt 14 5 3] 14.4399 [0.000] 19.5273 [0.000] 23.6106 [0.000] @@ -872,9 +875,9 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.400000 0.400000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.400000 0.400000 0.333333 -[kpt 15 5 0] -69.8558 [2.000] -69.8528 [2.000] -36.6798 [2.000] -36.6525 [2.000] -36.6451 [2.000] -[kpt 15 5 1] -36.6408 [2.000] -36.6140 [2.000] -36.6116 [2.000] 5.1861 [2.000] 5.2558 [2.000] -[kpt 15 5 2] 6.9238 [0.000] 6.9304 [0.000] 9.0722 [0.000] 10.7175 [0.000] 13.9613 [0.000] +[kpt 15 5 0] -69.8555 [2.000] -69.8525 [2.000] -36.6796 [2.000] -36.6523 [2.000] -36.6450 [2.000] +[kpt 15 5 1] -36.6407 [2.000] -36.6139 [2.000] -36.6115 [2.000] 5.1861 [2.000] 5.2558 [2.000] +[kpt 15 5 2] 6.9238 [0.000] 6.9305 [0.000] 9.0723 [0.000] 10.7175 [0.000] 13.9613 [0.000] [kpt 15 5 3] 14.6493 [0.000] 17.6070 [0.000] 18.8892 [0.000] @@ -882,8 +885,8 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.400000 0.400000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.400000 -0.400000 0.000000 -[kpt 16 5 0] -69.8583 [2.000] -69.8519 [2.000] -36.6948 [2.000] -36.6482 [2.000] -36.6392 [2.000] -[kpt 16 5 1] -36.6337 [2.000] -36.6163 [2.000] -36.6088 [2.000] 2.3613 [2.000] 6.1294 [1.000] +[kpt 16 5 0] -69.8580 [2.000] -69.8516 [2.000] -36.6946 [2.000] -36.6481 [2.000] -36.6390 [2.000] +[kpt 16 5 1] -36.6335 [2.000] -36.6161 [2.000] -36.6086 [2.000] 2.3613 [2.000] 6.1294 [1.000] [kpt 16 5 2] 7.3443 [0.000] 7.9754 [0.000] 11.0921 [0.000] 11.5100 [0.000] 13.2908 [0.000] [kpt 16 5 3] 14.6932 [0.000] 17.9691 [0.000] 19.0927 [0.000] @@ -892,18 +895,18 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.400000 -0.400000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.400000 -0.400000 0.333333 -[kpt 17 5 0] -69.8567 [2.000] -69.8535 [2.000] -36.6808 [2.000] -36.6514 [2.000] -36.6459 [2.000] -[kpt 17 5 1] -36.6414 [2.000] -36.6120 [2.000] -36.6094 [2.000] 2.9676 [2.000] 4.7573 [2.000] +[kpt 17 5 0] -69.8564 [2.000] -69.8532 [2.000] -36.6806 [2.000] -36.6512 [2.000] -36.6458 [2.000] +[kpt 17 5 1] -36.6413 [2.000] -36.6119 [2.000] -36.6093 [2.000] 2.9676 [2.000] 4.7573 [2.000] [kpt 17 5 2] 6.7106 [0.000] 8.3894 [0.000] 11.7301 [0.000] 13.7496 [0.000] 14.2986 [0.000] [kpt 17 5 3] 15.1128 [0.000] 15.7554 [0.000] 16.9843 [0.000] Total charge in supercell = 20.00000000 - quench: [md: 0/100 scf: 5/200 step time: 0.53 scf time: 3.51 secs RMS[dV]: 4.14e-05 ] + quench: [md: 0/100 scf: 5/200 step time: 0.88 scf time: 5.82 secs RMS[dV]: 4.14e-05 ] -average potential = 7.18e-17 +average potential = 1.58e-15 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -914,19 +917,19 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 6.12948414 eV -@@ EIGENVALUE SUM = -25.918424 Ha +FERMI ENERGY = 6.12948835 eV +@@ EIGENVALUE SUM = -25.918304 Ha @@ ION_ION = -53.587199 Ha -@@ ELECTROSTATIC = -33.301038 Ha -@@ VXC = -18.035791 Ha -@@ EXC = -13.875793 Ha +@@ ELECTROSTATIC = -33.301166 Ha +@@ VXC = -18.035818 Ha +@@ EXC = -13.875814 Ha @@ TOTAL ENERGY = -108.646664 Ha @@ estimated error = 3.27e-08 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 6/200 step time: 0.46 scf time: 3.96 secs RMS[dV]: 1.77e-05 ] + quench: [md: 0/100 scf: 6/200 step time: 1.24 scf time: 7.07 secs RMS[dV]: 1.77e-05 ] -average potential = -6.64e-16 +average potential = 3.41e-16 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps @@ -937,19 +940,19 @@ Davidson converged in 3 steps Davidson converged in 4 steps Davidson converged in 3 steps -FERMI ENERGY = 6.12949525 eV -@@ EIGENVALUE SUM = -25.918327 Ha +FERMI ENERGY = 6.12949947 eV +@@ EIGENVALUE SUM = -25.918207 Ha @@ ION_ION = -53.587199 Ha -@@ ELECTROSTATIC = -33.301137 Ha -@@ VXC = -18.035802 Ha -@@ EXC = -13.875802 Ha +@@ ELECTROSTATIC = -33.301264 Ha +@@ VXC = -18.035828 Ha +@@ EXC = -13.875822 Ha @@ TOTAL ENERGY = -108.646664 Ha -@@ estimated error = 3.66e-10 Ha +@@ estimated error = 3.65e-10 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 7/200 step time: 0.61 scf time: 4.58 secs RMS[dV]: 3.50e-06 ] + quench: [md: 0/100 scf: 7/200 step time: 1.23 scf time: 8.30 secs RMS[dV]: 3.50e-06 ] -average potential = -4.13e-16 +average potential = 1.11e-15 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -960,19 +963,19 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 6.12949236 eV -@@ EIGENVALUE SUM = -25.918421 Ha +FERMI ENERGY = 6.12949657 eV +@@ EIGENVALUE SUM = -25.918301 Ha @@ ION_ION = -53.587199 Ha -@@ ELECTROSTATIC = -33.301037 Ha -@@ VXC = -18.035775 Ha -@@ EXC = -13.875782 Ha +@@ ELECTROSTATIC = -33.301164 Ha +@@ VXC = -18.035802 Ha +@@ EXC = -13.875802 Ha @@ TOTAL ENERGY = -108.646664 Ha @@ estimated error = 3.35e-10 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 8/200 step time: 0.46 scf time: 5.04 secs RMS[dV]: 1.19e-06 ] + quench: [md: 0/100 scf: 8/200 step time: 0.56 scf time: 8.86 secs RMS[dV]: 1.19e-06 ] -average potential = -1.18e-15 +average potential = 4.31e-16 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps @@ -983,31 +986,31 @@ Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 6.12949221 eV -@@ EIGENVALUE SUM = -25.918428 Ha +FERMI ENERGY = 6.12949642 eV +@@ EIGENVALUE SUM = -25.918307 Ha @@ ION_ION = -53.587199 Ha -@@ ELECTROSTATIC = -33.301030 Ha -@@ VXC = -18.035773 Ha -@@ EXC = -13.875780 Ha +@@ ELECTROSTATIC = -33.301157 Ha +@@ VXC = -18.035800 Ha +@@ EXC = -13.875801 Ha @@ TOTAL ENERGY = -108.646664 Ha -@@ estimated error = 1.67e-12 Ha +@@ estimated error = 1.71e-12 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 9/200 step time: 0.51 scf time: 5.55 secs RMS[dV]: 1.51e-07 ] + quench: [md: 0/100 scf: 9/200 step time: 0.79 scf time: 9.65 secs RMS[dV]: 1.50e-07 ] - Convergence criterion reached: Energy variation (1.07e-13) is lower than threshold (1.00e-12) + Convergence criterion reached: Energy variation (1.10e-13) is lower than threshold (1.00e-12) potential convergence has been achieved. stopping ... -[ 0 10 10 7 ] common_prototypes1.h: -final total energy from eig sum = -108.64666365 Ha +[ 0 10 10 12 ] common_prototypes1.h: +final total energy from eig sum = -108.64666403 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 10 0] -69.8574 [2.000] -69.8508 [2.000] -36.6968 [2.000] -36.6329 [2.000] -36.6238 [2.000] -[kpt 0 10 1] -36.6181 [2.000] -36.6090 [2.000] -36.6018 [2.000] -0.7499 [2.000] 4.4893 [2.000] +[kpt 0 10 0] -69.8571 [2.000] -69.8505 [2.000] -36.6966 [2.000] -36.6327 [2.000] -36.6237 [2.000] +[kpt 0 10 1] -36.6180 [2.000] -36.6089 [2.000] -36.6016 [2.000] -0.7499 [2.000] 4.4893 [2.000] [kpt 0 10 2] 5.0148 [2.000] 16.6789 [0.000] 17.1965 [0.000] 17.2439 [0.000] 17.8861 [0.000] [kpt 0 10 3] 18.1229 [0.000] 18.2156 [0.000] 20.5155 [0.000] @@ -1016,8 +1019,8 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.333333 -[kpt 1 10 0] -69.8557 [2.000] -69.8524 [2.000] -36.6819 [2.000] -36.6508 [2.000] -36.6224 [2.000] -[kpt 1 10 1] -36.6196 [2.000] -36.6053 [2.000] -36.6025 [2.000] -0.1232 [2.000] 1.7280 [2.000] +[kpt 1 10 0] -69.8554 [2.000] -69.8521 [2.000] -36.6817 [2.000] -36.6506 [2.000] -36.6223 [2.000] +[kpt 1 10 1] -36.6194 [2.000] -36.6051 [2.000] -36.6024 [2.000] -0.1232 [2.000] 1.7280 [2.000] [kpt 1 10 2] 8.8346 [0.000] 13.7194 [0.000] 17.6751 [0.000] 17.6893 [0.000] 18.0972 [0.000] [kpt 1 10 3] 18.4491 [0.000] 18.4493 [0.000] 18.7082 [0.000] @@ -1026,8 +1029,8 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.200000 0.000000 -[kpt 2 10 0] -69.8565 [2.000] -69.8503 [2.000] -36.6938 [2.000] -36.6338 [2.000] -36.6278 [2.000] -[kpt 2 10 1] -36.6224 [2.000] -36.6140 [2.000] -36.6087 [2.000] 0.0376 [2.000] 5.2051 [2.000] +[kpt 2 10 0] -69.8562 [2.000] -69.8500 [2.000] -36.6936 [2.000] -36.6336 [2.000] -36.6276 [2.000] +[kpt 2 10 1] -36.6223 [2.000] -36.6139 [2.000] -36.6085 [2.000] 0.0376 [2.000] 5.2052 [2.000] [kpt 2 10 2] 5.7690 [2.000] 11.3921 [0.000] 14.6054 [0.000] 14.9688 [0.000] 16.7327 [0.000] [kpt 2 10 3] 19.5553 [0.000] 20.7060 [0.000] 20.8789 [0.000] @@ -1036,8 +1039,8 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.200000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.200000 0.333333 -[kpt 3 10 0] -69.8550 [2.000] -69.8518 [2.000] -36.6806 [2.000] -36.6519 [2.000] -36.6263 [2.000] -[kpt 3 10 1] -36.6234 [2.000] -36.6103 [2.000] -36.6081 [2.000] 0.6585 [2.000] 2.4925 [2.000] +[kpt 3 10 0] -69.8547 [2.000] -69.8515 [2.000] -36.6804 [2.000] -36.6517 [2.000] -36.6261 [2.000] +[kpt 3 10 1] -36.6233 [2.000] -36.6102 [2.000] -36.6079 [2.000] 0.6585 [2.000] 2.4926 [2.000] [kpt 3 10 2] 9.4765 [0.000] 11.9387 [0.000] 13.4915 [0.000] 14.2419 [0.000] 15.3746 [0.000] [kpt 3 10 3] 16.2961 [0.000] 17.2417 [0.000] 17.5431 [0.000] @@ -1046,8 +1049,8 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.200000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.400000 0.000000 -[kpt 4 10 0] -69.8551 [2.000] -69.8494 [2.000] -36.6887 [2.000] -36.6363 [2.000] -36.6356 [2.000] -[kpt 4 10 1] -36.6319 [2.000] -36.6189 [2.000] -36.6177 [2.000] 2.3579 [2.000] 6.0168 [2.000] +[kpt 4 10 0] -69.8548 [2.000] -69.8491 [2.000] -36.6885 [2.000] -36.6361 [2.000] -36.6354 [2.000] +[kpt 4 10 1] -36.6317 [2.000] -36.6188 [2.000] -36.6175 [2.000] 2.3579 [2.000] 6.0168 [2.000] [kpt 4 10 2] 7.3518 [0.000] 8.2583 [0.000] 11.0032 [0.000] 11.6847 [0.000] 13.5644 [0.000] [kpt 4 10 3] 13.7317 [0.000] 18.0147 [0.000] 18.7738 [0.000] @@ -1056,8 +1059,8 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.400000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.400000 0.333333 -[kpt 5 10 0] -69.8537 [2.000] -69.8508 [2.000] -36.6786 [2.000] -36.6548 [2.000] -36.6341 [2.000] -[kpt 5 10 1] -36.6306 [2.000] -36.6163 [2.000] -36.6145 [2.000] 2.9608 [2.000] 4.7199 [2.000] +[kpt 5 10 0] -69.8534 [2.000] -69.8505 [2.000] -36.6785 [2.000] -36.6546 [2.000] -36.6340 [2.000] +[kpt 5 10 1] -36.6305 [2.000] -36.6162 [2.000] -36.6144 [2.000] 2.9608 [2.000] 4.7199 [2.000] [kpt 5 10 2] 6.7801 [0.000] 8.4758 [0.000] 11.7320 [0.000] 13.7596 [0.000] 14.0728 [0.000] [kpt 5 10 3] 14.9129 [0.000] 15.6755 [0.000] 16.9818 [0.000] @@ -1066,19 +1069,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.400000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.200000 0.200000 0.000000 -[kpt 6 10 0] -69.8553 [2.000] -69.8497 [2.000] -36.6892 [2.000] -36.6357 [2.000] -36.6305 [2.000] -[kpt 6 10 1] -36.6248 [2.000] -36.6229 [2.000] -36.6208 [2.000] 1.5910 [2.000] 6.6382 [0.000] +[kpt 6 10 0] -69.8550 [2.000] -69.8493 [2.000] -36.6890 [2.000] -36.6355 [2.000] -36.6303 [2.000] +[kpt 6 10 1] -36.6247 [2.000] -36.6227 [2.000] -36.6206 [2.000] 1.5910 [2.000] 6.6382 [0.000] [kpt 6 10 2] 7.0661 [0.000] 8.9894 [0.000] 9.7210 [0.000] 13.2960 [0.000] 13.8221 [0.000] -[kpt 6 10 3] 15.8831 [0.000] 19.2761 [0.000] 19.9241 [0.000] +[kpt 6 10 3] 15.8832 [0.000] 19.2761 [0.000] 19.9241 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.200000 0.200000 0.333333 -[kpt 7 10 0] -69.8539 [2.000] -69.8511 [2.000] -36.6789 [2.000] -36.6545 [2.000] -36.6291 [2.000] -[kpt 7 10 1] -36.6262 [2.000] -36.6187 [2.000] -36.6165 [2.000] 2.2002 [2.000] 3.9954 [2.000] -[kpt 7 10 2] 9.5626 [0.000] 9.5703 [0.000] 10.9842 [0.000] 11.3109 [0.000] 12.0404 [0.000] +[kpt 7 10 0] -69.8536 [2.000] -69.8508 [2.000] -36.6787 [2.000] -36.6543 [2.000] -36.6289 [2.000] +[kpt 7 10 1] -36.6261 [2.000] -36.6185 [2.000] -36.6164 [2.000] 2.2002 [2.000] 3.9954 [2.000] +[kpt 7 10 2] 9.5627 [0.000] 9.5703 [0.000] 10.9843 [0.000] 11.3109 [0.000] 12.0404 [0.000] [kpt 7 10 3] 16.2016 [0.000] 18.3645 [0.000] 18.3695 [0.000] @@ -1086,8 +1089,8 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.200000 0.200000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.200000 0.400000 0.000000 -[kpt 8 10 0] -69.8546 [2.000] -69.8490 [2.000] -36.6878 [2.000] -36.6384 [2.000] -36.6354 [2.000] -[kpt 8 10 1] -36.6324 [2.000] -36.6221 [2.000] -36.6203 [2.000] 4.6004 [2.000] 4.6278 [2.000] +[kpt 8 10 0] -69.8543 [2.000] -69.8487 [2.000] -36.6876 [2.000] -36.6383 [2.000] -36.6352 [2.000] +[kpt 8 10 1] -36.6322 [2.000] -36.6219 [2.000] -36.6201 [2.000] 4.6004 [2.000] 4.6278 [2.000] [kpt 8 10 2] 8.2013 [0.000] 9.2178 [0.000] 9.8341 [0.000] 10.1535 [0.000] 10.8925 [0.000] [kpt 8 10 3] 13.3695 [0.000] 14.6319 [0.000] 19.1868 [0.000] @@ -1096,18 +1099,18 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.200000 0.400000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.200000 0.400000 0.333333 -[kpt 9 10 0] -69.8532 [2.000] -69.8504 [2.000] -36.6779 [2.000] -36.6543 [2.000] -36.6365 [2.000] -[kpt 9 10 1] -36.6329 [2.000] -36.6184 [2.000] -36.6163 [2.000] 5.1540 [2.000] 5.1917 [2.000] +[kpt 9 10 0] -69.8529 [2.000] -69.8501 [2.000] -36.6777 [2.000] -36.6541 [2.000] -36.6363 [2.000] +[kpt 9 10 1] -36.6327 [2.000] -36.6183 [2.000] -36.6162 [2.000] 5.1540 [2.000] 5.1917 [2.000] [kpt 9 10 2] 7.0117 [0.000] 7.0781 [0.000] 9.0215 [0.000] 10.5849 [0.000] 14.0835 [0.000] -[kpt 9 10 3] 14.4968 [0.000] 17.7565 [0.000] 18.4959 [0.000] +[kpt 9 10 3] 14.4969 [0.000] 17.7565 [0.000] 18.4959 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.200000 -0.400000 0.000000 -[kpt 10 10 0] -69.8556 [2.000] -69.8494 [2.000] -36.6917 [2.000] -36.6393 [2.000] -36.6332 [2.000] -[kpt 10 10 1] -36.6322 [2.000] -36.6164 [2.000] -36.6109 [2.000] 1.5923 [2.000] 6.6380 [0.000] +[kpt 10 10 0] -69.8553 [2.000] -69.8491 [2.000] -36.6916 [2.000] -36.6391 [2.000] -36.6330 [2.000] +[kpt 10 10 1] -36.6320 [2.000] -36.6163 [2.000] -36.6107 [2.000] 1.5923 [2.000] 6.6380 [0.000] [kpt 10 10 2] 7.1766 [0.000] 9.0370 [0.000] 9.2898 [0.000] 13.6201 [0.000] 14.4129 [0.000] [kpt 10 10 3] 15.5447 [0.000] 19.5711 [0.000] 20.5567 [0.000] @@ -1116,9 +1119,9 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.200000 -0.400000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.200000 -0.400000 0.333333 -[kpt 11 10 0] -69.8540 [2.000] -69.8510 [2.000] -36.6790 [2.000] -36.6514 [2.000] -36.6373 [2.000] -[kpt 11 10 1] -36.6335 [2.000] -36.6124 [2.000] -36.6102 [2.000] 2.2028 [2.000] 4.0042 [2.000] -[kpt 11 10 2] 9.5367 [0.000] 9.5536 [0.000] 10.5283 [0.000] 11.5119 [0.000] 12.4150 [0.000] +[kpt 11 10 0] -69.8537 [2.000] -69.8507 [2.000] -36.6788 [2.000] -36.6513 [2.000] -36.6371 [2.000] +[kpt 11 10 1] -36.6333 [2.000] -36.6122 [2.000] -36.6100 [2.000] 2.2028 [2.000] 4.0042 [2.000] +[kpt 11 10 2] 9.5367 [0.000] 9.5536 [0.000] 10.5284 [0.000] 11.5119 [0.000] 12.4150 [0.000] [kpt 11 10 3] 16.4483 [0.000] 18.2308 [0.000] 18.3194 [0.000] @@ -1126,28 +1129,28 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.200000 -0.400000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.200000 -0.200000 0.000000 -[kpt 12 10 0] -69.8567 [2.000] -69.8502 [2.000] -36.6952 [2.000] -36.6325 [2.000] -36.6324 [2.000] -[kpt 12 10 1] -36.6255 [2.000] -36.6111 [2.000] -36.6037 [2.000] 0.0374 [2.000] 5.2063 [2.000] +[kpt 12 10 0] -69.8564 [2.000] -69.8499 [2.000] -36.6951 [2.000] -36.6323 [2.000] -36.6322 [2.000] +[kpt 12 10 1] -36.6253 [2.000] -36.6109 [2.000] -36.6036 [2.000] 0.0374 [2.000] 5.2063 [2.000] [kpt 12 10 2] 5.7852 [2.000] 11.2199 [0.000] 14.6284 [0.000] 14.8482 [0.000] 16.1184 [0.000] -[kpt 12 10 3] 17.3422 [0.000] 19.4262 [0.000] 19.5199 [0.000] +[kpt 12 10 3] 17.3423 [0.000] 19.4262 [0.000] 19.5199 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.200000 -0.200000 0.333333 -[kpt 13 10 0] -69.8550 [2.000] -69.8518 [2.000] -36.6807 [2.000] -36.6503 [2.000] -36.6307 [2.000] -[kpt 13 10 1] -36.6272 [2.000] -36.6072 [2.000] -36.6044 [2.000] 0.6587 [2.000] 2.4942 [2.000] +[kpt 13 10 0] -69.8547 [2.000] -69.8515 [2.000] -36.6805 [2.000] -36.6501 [2.000] -36.6306 [2.000] +[kpt 13 10 1] -36.6271 [2.000] -36.6070 [2.000] -36.6043 [2.000] 0.6587 [2.000] 2.4942 [2.000] [kpt 13 10 2] 9.5066 [0.000] 11.6871 [0.000] 13.5341 [0.000] 14.4492 [0.000] 15.6074 [0.000] -[kpt 13 10 3] 16.1074 [0.000] 16.9793 [0.000] 18.0604 [0.000] +[kpt 13 10 3] 16.1075 [0.000] 16.9793 [0.000] 18.0604 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.400000 0.400000 0.000000 -[kpt 14 10 0] -69.8545 [2.000] -69.8484 [2.000] -36.6903 [2.000] -36.6453 [2.000] -36.6366 [2.000] -[kpt 14 10 1] -36.6327 [2.000] -36.6165 [2.000] -36.6104 [2.000] 4.6085 [2.000] 4.6568 [2.000] +[kpt 14 10 0] -69.8542 [2.000] -69.8481 [2.000] -36.6901 [2.000] -36.6451 [2.000] -36.6365 [2.000] +[kpt 14 10 1] -36.6325 [2.000] -36.6163 [2.000] -36.6102 [2.000] 4.6085 [2.000] 4.6568 [2.000] [kpt 14 10 2] 8.1317 [0.000] 9.0820 [0.000] 9.6300 [0.000] 11.5970 [0.000] 13.2631 [0.000] [kpt 14 10 3] 14.4402 [0.000] 19.5274 [0.000] 23.6095 [0.000] @@ -1156,8 +1159,8 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.400000 0.400000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.400000 0.400000 0.333333 -[kpt 15 10 0] -69.8530 [2.000] -69.8499 [2.000] -36.6777 [2.000] -36.6504 [2.000] -36.6431 [2.000] -[kpt 15 10 1] -36.6388 [2.000] -36.6120 [2.000] -36.6096 [2.000] 5.1862 [2.000] 5.2560 [2.000] +[kpt 15 10 0] -69.8527 [2.000] -69.8496 [2.000] -36.6776 [2.000] -36.6503 [2.000] -36.6430 [2.000] +[kpt 15 10 1] -36.6386 [2.000] -36.6119 [2.000] -36.6094 [2.000] 5.1862 [2.000] 5.2560 [2.000] [kpt 15 10 2] 6.9238 [0.000] 6.9306 [0.000] 9.0724 [0.000] 10.7176 [0.000] 13.9613 [0.000] [kpt 15 10 3] 14.6495 [0.000] 17.6069 [0.000] 18.8892 [0.000] @@ -1166,9 +1169,9 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.400000 0.400000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.400000 -0.400000 0.000000 -[kpt 16 10 0] -69.8555 [2.000] -69.8491 [2.000] -36.6927 [2.000] -36.6462 [2.000] -36.6372 [2.000] -[kpt 16 10 1] -36.6316 [2.000] -36.6143 [2.000] -36.6068 [2.000] 2.3614 [2.000] 6.1295 [1.000] -[kpt 16 10 2] 7.3445 [0.000] 7.9755 [0.000] 11.0922 [0.000] 11.5100 [0.000] 13.2909 [0.000] +[kpt 16 10 0] -69.8552 [2.000] -69.8488 [2.000] -36.6925 [2.000] -36.6460 [2.000] -36.6370 [2.000] +[kpt 16 10 1] -36.6314 [2.000] -36.6141 [2.000] -36.6066 [2.000] 2.3614 [2.000] 6.1295 [1.000] +[kpt 16 10 2] 7.3445 [0.000] 7.9755 [0.000] 11.0922 [0.000] 11.5100 [0.000] 13.2910 [0.000] [kpt 16 10 3] 14.6933 [0.000] 17.9692 [0.000] 19.0928 [0.000] @@ -1176,20 +1179,20 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.400000 -0.400000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.400000 -0.400000 0.333333 -[kpt 17 10 0] -69.8539 [2.000] -69.8507 [2.000] -36.6787 [2.000] -36.6494 [2.000] -36.6439 [2.000] -[kpt 17 10 1] -36.6394 [2.000] -36.6100 [2.000] -36.6074 [2.000] 2.9677 [2.000] 4.7574 [2.000] +[kpt 17 10 0] -69.8536 [2.000] -69.8504 [2.000] -36.6785 [2.000] -36.6492 [2.000] -36.6437 [2.000] +[kpt 17 10 1] -36.6392 [2.000] -36.6099 [2.000] -36.6072 [2.000] 2.9677 [2.000] 4.7574 [2.000] [kpt 17 10 2] 6.7107 [0.000] 8.3895 [0.000] 11.7302 [0.000] 13.7497 [0.000] 14.2986 [0.000] [kpt 17 10 3] 15.1130 [0.000] 15.7554 [0.000] 16.9845 [0.000] Total charge in supercell = 20.00000000 - volume and energy per atom = 22.84761613 -1478.21306964 eV + volume and energy per atom = 22.84761613 -1478.21307475 eV - Vdd took 0.000057 seconds + Vdd took 0.000071 seconds WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 8 files = 3.4 Mb -WriteData: writing took 0.0 seconds, writing speed 96.379 Mbps +WriteData: writing took 0.0 seconds, writing speed 95.821 Mbps WriteRestart: writing took 0.0 seconds @@ -1198,41 +1201,41 @@ WriteRestart: writing took 0.0 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 Mg 0.0000000 0.0000000 0.0000000 0.000 -0.0066752 -0.0115618 0.0000000 1 1 1 -@ION 2 Mg 1.0059800 1.7424084 4.8868129 -0.000 0.0066752 0.0115618 0.0000000 1 1 1 +@ION 1 Mg 0.0000000 0.0000000 0.0000000 0.000 -0.0066750 -0.0115615 0.0000000 1 1 1 +@ION 2 Mg 1.0059800 1.7424084 4.8868129 -0.000 0.0066750 0.0115615 0.0000000 1 1 1 - mean FX = 0.00667519 Ha/a0 - mean FY = 0.01156178 Ha/a0 + mean FX = 0.00667504 Ha/a0 + mean FY = 0.01156151 Ha/a0 mean FZ = 0.00000000 Ha/a0 - max FX = 0.00667519 Ha/a0 (ion 1) - max FY = 0.01156178 Ha/a0 (ion 1) + max FX = 0.00667504 Ha/a0 (ion 1) + max FY = 0.01156151 Ha/a0 (ion 1) max FZ = 0.00000000 Ha/a0 (ion 1) - max F[x,y,z] = 0.01156178 Ha/a0 - max |F| = 0.01335039 Ha/a0 (ion 1) + max F[x,y,z] = 0.01156151 Ha/a0 + max |F| = 0.01335008 Ha/a0 (ion 1) sum FX = 0.00000000 Ha/a0 sum FY = 0.00000000 Ha/a0 sum FZ = 0.00000000 Ha/a0 Average = 0.00000000 Ha/a0 - sqrt < F^2 > = 0.00770785 Ha/a0 + sqrt < F^2 > = 0.00770767 Ha/a0 WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 8 files = 3.4 Mb -WriteData: writing took 0.0 seconds, writing speed 95.835 Mbps -WriteRestart: writing took 0.0 seconds +WriteData: writing took 0.0 seconds, writing speed 97.337 Mbps +WriteRestart: writing took 0.1 seconds --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 7.61 0.76 +1-TOTAL 12.15 1.22 ----------------------------------------------------------------------------- - 1-TOTAL: Init 1.78 0.18 - 1-TOTAL: run 5.83 0.58 + 1-TOTAL: Init 2.14 0.21 + 1-TOTAL: run 10.02 1.00 --------------------------------------------------------------------------- 1-TOTAL: run: Force 0.10 0.01 - 1-TOTAL: run: Scf steps 5.46 0.55 + 1-TOTAL: run: Scf steps 9.55 0.95 2-Force 0.10 0.01 ----------------------------------------------------------------------------- @@ -1250,9 +1253,9 @@ WriteRestart: writing took 0.0 seconds 2-Force: non-local-veff grad 0.00 0.00 2-Force: symmetrization 0.00 0.00 -2-Init 1.78 0.18 +2-Init 2.14 0.21 ----------------------------------------------------------------------------- - 2-Init: KpointClass 0.31 0.03 + 2-Init: KpointClass 0.52 0.05 2-Init: LcaoGetPsi 1.09 0.11 2-Init: LcaoGetRho 0.02 0.00 2-Init: ReinitIonicPotentials 0.03 0.00 @@ -1264,11 +1267,11 @@ WriteRestart: writing took 0.0 seconds 2-Init: subdiag 0.09 0.01 2-Init: weights 0.01 0.00 -2-Scf steps 5.46 0.55 +2-Scf steps 9.55 0.95 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 4.07 0.41 - 2-Scf steps: GetNewRho 0.96 0.10 - 2-Scf steps: Hartree 0.07 0.01 + 2-Scf steps: Davidson 6.99 0.70 + 2-Scf steps: GetNewRho 1.57 0.16 + 2-Scf steps: Hartree 0.08 0.01 2-Scf steps: MixRho 0.03 0.00 2-Scf steps: exchange/correlation 0.11 0.01 @@ -1283,7 +1286,7 @@ WriteRestart: writing took 0.0 seconds 4-Diagonalization 0.09 0.01 ----------------------------------------------------------------------------- 4-Diagonalization: Eigensolver 0.00 0.00 - 4-Diagonalization: Hpsi 0.08 0.01 + 4-Diagonalization: Hpsi 0.09 0.01 4-Diagonalization: Update orbitals 0.00 0.00 4-Diagonalization: dsygvx/zhegvx/folded 0.00 0.00 4-Diagonalization: lapack 0.00 0.00 @@ -1291,7 +1294,7 @@ WriteRestart: writing took 0.0 seconds 5-Functional 0.12 0.01 ----------------------------------------------------------------------------- - 5-Functional: apply gradient 0.02 0.00 + 5-Functional: apply gradient 0.01 0.00 5-Functional: apply laplacian 0.00 0.00 5-Functional: libxc 0.06 0.01 5-Functional: vxc 0.12 0.01 @@ -1299,41 +1302,41 @@ WriteRestart: writing took 0.0 seconds 5-Functional: vxc local 0.02 0.00 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 4.07 0.41 +6-Davidson 6.99 0.70 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 0.12 0.01 - 6-Davidson: apply hamiltonian 1.38 0.14 - 6-Davidson: diagonalization 0.13 0.01 - 6-Davidson: generate residuals 0.17 0.02 + 6-Davidson: Betaxpsi 0.14 0.01 + 6-Davidson: apply hamiltonian 2.05 0.21 + 6-Davidson: diagonalization 1.04 0.10 + 6-Davidson: generate residuals 0.15 0.01 6-Davidson: matrix setup/reduce 0.49 0.05 - 6-Davidson: normalization 0.17 0.02 - 6-Davidson: precondition 1.52 0.15 + 6-Davidson: normalization 0.06 0.01 + 6-Davidson: precondition 2.95 0.29 6-Davidson: refresh h_psi and s_psi 0.00 0.00 6-Davidson: reset hr,sr,vr 0.00 0.00 - 6-Davidson: rotate orbitals 0.07 0.01 + 6-Davidson: rotate orbitals 0.06 0.01 -AppNls 0.11 0.01 +AppNls 0.10 0.01 ----------------------------------------------------------------------------- AppNls: data_rearrange 0.00 0.00 --------------------------------------------------------------------------- AppNls: data_rearrange: alloc and zeros 0.00 0.00 AppNls: data_rearrange: dnm 0.00 0.00 AppNls: data_rearrange: sint 0.00 0.00 - AppNls: nv 0.07 0.01 + AppNls: nv 0.06 0.01 AppNls: nv_work 0.00 0.00 -App_gradient 0.08 0.01 +App_gradient 0.07 0.01 -Compute Hpsi 0.08 0.01 +Compute Hpsi 0.09 0.01 ----------------------------------------------------------------------------- Compute Hpsi: AppNls 0.00 0.00 - Compute Hpsi: Threaded Apply H 0.07 0.01 + Compute Hpsi: Threaded Apply H 0.08 0.01 -GlobalSums 0.04 0.00 +GlobalSums 0.06 0.01 -Init 1.47 0.15 +Init 1.62 0.16 -Init Voronoi 0.02 0.00 +Init Voronoi 0.03 0.00 Mix rho 0.03 0.00 ----------------------------------------------------------------------------- @@ -1354,5 +1357,5 @@ radial beta 0.06 0.01 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 0.43 0.43 0.43 +GlobalSums 0.72 0.72 0.72 ----------------------------------------------------------------------------- diff --git a/tests/RMG/NiO8/input b/tests/RMG/NiO8/input index 6e901e779..595b80ed0 100644 --- a/tests/RMG/NiO8/input +++ b/tests/RMG/NiO8/input @@ -1,8 +1,8 @@ # Description of run. description="NiO 8 atom cell in anti-ferromagnetic configuration solved using Davidson diagonalization" -test_energy="-677.73681646" +test_energy="-677.73632487" test_energy_tolerance="1.0e-7" -test_steps = "19" +test_steps = "16" test_steps_tolerance = "2" diff --git a/tests/RMG/NiO8/input.ref.log b/tests/RMG/NiO8/input.ref.log index b821b9f65..ae367fcbb 100644 --- a/tests/RMG/NiO8/input.ref.log +++ b/tests/RMG/NiO8/input.ref.log @@ -80,9 +80,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: 5.5.0-develop-cec55f0f -Build Date: May 6 2024 16:03:54 -Start time: Mon May 6 16:12:05 2024 +Code Revision: 6.1.0-develop-97c024da +Build Date: Jun 20 2024 17:43:18 +Start time: Thu Jun 20 17:51:42 2024 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -173,11 +173,14 @@ SCF Cycle Settings Hartree Solver: PFFT Interpolation type: FFT +Adaptive Interpolation + On: cmix 0.315433627 + Finite Difference parameters Kohn Sham FD Order: 8 Force Gradient Order: FFT Adaptive Finite Differencing: On - Adaptive CFAC: 0.184409632 + Adaptive CFAC: 0.194526242 Subspace Diagonalization Options Frequency: every 1 SCF step(s) @@ -268,33 +271,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 -1 0] -92.2215 [1.000] -92.2203 [1.000] -82.1569 [1.000] -82.1564 [1.000] -52.7870 [1.000] -[kpt 0 -1 1] -52.7870 [1.000] -52.7805 [1.000] -52.7785 [1.000] -52.7748 [1.000] -52.7748 [1.000] -[kpt 0 -1 2] -43.4034 [1.000] -43.4034 [1.000] -43.3977 [1.000] -43.3938 [1.000] -43.3829 [1.000] -[kpt 0 -1 3] -43.3829 [1.000] -5.8595 [1.000] -5.1854 [1.000] -4.9435 [1.000] -4.7082 [1.000] -[kpt 0 -1 4] 5.8248 [1.000] 6.2686 [1.000] 6.2686 [1.000] 6.7427 [1.000] 6.7427 [1.000] -[kpt 0 -1 5] 6.8350 [1.000] 7.2661 [1.000] 7.2758 [1.000] 7.3261 [1.000] 7.7613 [1.000] -[kpt 0 -1 6] 8.0372 [1.000] 8.0372 [1.000] 8.0460 [1.000] 10.0869 [1.000] 10.1279 [1.000] -[kpt 0 -1 7] 10.1279 [1.000] 10.1516 [1.000] 10.1516 [1.000] 10.1894 [1.000] 11.1309 [1.000] -[kpt 0 -1 8] 11.1427 [1.000] 11.1427 [1.000] 15.7489 [1.000] 16.4028 [1.000] 16.4028 [1.000] -[kpt 0 -1 9] 16.5879 [1.000] 16.8386 [0.999] 16.8386 [0.999] 16.8831 [0.997] 17.0438 [0.867] -[kpt 0 -1 10] 17.1665 [0.232] 17.2969 [0.011] 17.4208 [0.001] 20.6598 [0.000] 22.0261 [0.000] -[kpt 0 -1 11] 23.0743 [0.000] +[kpt 0 -1 0] -92.2215 [1.000] -92.2203 [1.000] -82.1568 [1.000] -82.1564 [1.000] -52.7869 [1.000] +[kpt 0 -1 1] -52.7869 [1.000] -52.7804 [1.000] -52.7784 [1.000] -52.7747 [1.000] -52.7747 [1.000] +[kpt 0 -1 2] -43.4033 [1.000] -43.4033 [1.000] -43.3975 [1.000] -43.3936 [1.000] -43.3827 [1.000] +[kpt 0 -1 3] -43.3827 [1.000] -5.8595 [1.000] -5.1854 [1.000] -4.9435 [1.000] -4.7082 [1.000] +[kpt 0 -1 4] 5.8250 [1.000] 6.2688 [1.000] 6.2688 [1.000] 6.7429 [1.000] 6.7429 [1.000] +[kpt 0 -1 5] 6.8355 [1.000] 7.2663 [1.000] 7.2763 [1.000] 7.3266 [1.000] 7.7618 [1.000] +[kpt 0 -1 6] 8.0373 [1.000] 8.0373 [1.000] 8.0460 [1.000] 10.0869 [1.000] 10.1280 [1.000] +[kpt 0 -1 7] 10.1280 [1.000] 10.1517 [1.000] 10.1517 [1.000] 10.1895 [1.000] 11.1310 [1.000] +[kpt 0 -1 8] 11.1428 [1.000] 11.1428 [1.000] 15.7491 [1.000] 16.4030 [1.000] 16.4030 [1.000] +[kpt 0 -1 9] 16.5879 [1.000] 16.8388 [0.999] 16.8388 [0.999] 16.8837 [0.997] 17.0443 [0.866] +[kpt 0 -1 10] 17.1670 [0.231] 17.2974 [0.011] 17.4210 [0.001] 20.6598 [0.000] 22.0261 [0.000] +[kpt 0 -1 11] 23.0744 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 -1 0] -92.2215 [1.000] -92.2203 [1.000] -82.1569 [1.000] -82.1564 [1.000] -52.7870 [1.000] -[kpt 0 -1 1] -52.7870 [1.000] -52.7805 [1.000] -52.7785 [1.000] -52.7748 [1.000] -52.7748 [1.000] -[kpt 0 -1 2] -43.4034 [1.000] -43.4034 [1.000] -43.3977 [1.000] -43.3938 [1.000] -43.3829 [1.000] -[kpt 0 -1 3] -43.3829 [1.000] -5.8595 [1.000] -5.1854 [1.000] -4.9435 [1.000] -4.7082 [1.000] -[kpt 0 -1 4] 5.8248 [1.000] 6.2686 [1.000] 6.2686 [1.000] 6.7427 [1.000] 6.7427 [1.000] -[kpt 0 -1 5] 6.8350 [1.000] 7.2661 [1.000] 7.2758 [1.000] 7.3261 [1.000] 7.7613 [1.000] -[kpt 0 -1 6] 8.0372 [1.000] 8.0372 [1.000] 8.0460 [1.000] 10.0869 [1.000] 10.1279 [1.000] -[kpt 0 -1 7] 10.1279 [1.000] 10.1516 [1.000] 10.1516 [1.000] 10.1894 [1.000] 11.1309 [1.000] -[kpt 0 -1 8] 11.1427 [1.000] 11.1427 [1.000] 15.7489 [1.000] 16.4028 [1.000] 16.4028 [1.000] -[kpt 0 -1 9] 16.5879 [1.000] 16.8386 [0.999] 16.8386 [0.999] 16.8831 [0.997] 17.0438 [0.867] -[kpt 0 -1 10] 17.1665 [0.232] 17.2969 [0.011] 17.4208 [0.001] 20.6598 [0.000] 22.0261 [0.000] -[kpt 0 -1 11] 23.0743 [0.000] +[kpt 0 -1 0] -92.2215 [1.000] -92.2203 [1.000] -82.1568 [1.000] -82.1564 [1.000] -52.7869 [1.000] +[kpt 0 -1 1] -52.7869 [1.000] -52.7804 [1.000] -52.7784 [1.000] -52.7747 [1.000] -52.7747 [1.000] +[kpt 0 -1 2] -43.4033 [1.000] -43.4033 [1.000] -43.3975 [1.000] -43.3936 [1.000] -43.3827 [1.000] +[kpt 0 -1 3] -43.3827 [1.000] -5.8595 [1.000] -5.1854 [1.000] -4.9435 [1.000] -4.7082 [1.000] +[kpt 0 -1 4] 5.8250 [1.000] 6.2688 [1.000] 6.2688 [1.000] 6.7429 [1.000] 6.7429 [1.000] +[kpt 0 -1 5] 6.8355 [1.000] 7.2663 [1.000] 7.2763 [1.000] 7.3266 [1.000] 7.7618 [1.000] +[kpt 0 -1 6] 8.0373 [1.000] 8.0373 [1.000] 8.0460 [1.000] 10.0869 [1.000] 10.1280 [1.000] +[kpt 0 -1 7] 10.1280 [1.000] 10.1517 [1.000] 10.1517 [1.000] 10.1895 [1.000] 11.1310 [1.000] +[kpt 0 -1 8] 11.1428 [1.000] 11.1428 [1.000] 15.7491 [1.000] 16.4030 [1.000] 16.4030 [1.000] +[kpt 0 -1 9] 16.5879 [1.000] 16.8388 [0.999] 16.8388 [0.999] 16.8837 [0.997] 17.0443 [0.866] +[kpt 0 -1 10] 17.1670 [0.231] 17.2974 [0.011] 17.4210 [0.001] 20.6598 [0.000] 22.0261 [0.000] +[kpt 0 -1 11] 23.0744 [0.000] @@ -304,33 +307,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 -1 0] -92.2217 [1.000] -92.2198 [1.000] -82.1548 [1.000] -82.1544 [1.000] -52.7874 [1.000] -[kpt 1 -1 1] -52.7874 [1.000] -52.7806 [1.000] -52.7789 [1.000] -52.7749 [1.000] -52.7749 [1.000] -[kpt 1 -1 2] -43.4054 [1.000] -43.4054 [1.000] -43.3964 [1.000] -43.3938 [1.000] -43.3833 [1.000] -[kpt 1 -1 3] -43.3833 [1.000] -5.4286 [1.000] -5.0425 [1.000] -5.0346 [1.000] -4.3291 [1.000] -[kpt 1 -1 4] 5.3237 [1.000] 5.5112 [1.000] 5.8203 [1.000] 5.8203 [1.000] 5.8428 [1.000] -[kpt 1 -1 5] 6.5649 [1.000] 6.5649 [1.000] 6.8337 [1.000] 7.2653 [1.000] 7.8009 [1.000] -[kpt 1 -1 6] 8.4920 [1.000] 8.6846 [1.000] 8.6846 [1.000] 9.0965 [1.000] 9.8908 [1.000] -[kpt 1 -1 7] 9.8908 [1.000] 10.3813 [1.000] 10.3813 [1.000] 10.6236 [1.000] 11.0393 [1.000] -[kpt 1 -1 8] 11.0393 [1.000] 11.0519 [1.000] 15.7270 [1.000] 16.6731 [1.000] 16.6731 [1.000] -[kpt 1 -1 9] 16.8774 [0.998] 17.0529 [0.838] 17.0529 [0.838] 17.3236 [0.006] 17.3378 [0.004] -[kpt 1 -1 10] 17.4211 [0.001] 17.9423 [0.000] 19.6239 [0.000] 21.1990 [0.000] 22.6972 [0.000] -[kpt 1 -1 11] 25.0107 [0.000] +[kpt 1 -1 0] -92.2217 [1.000] -92.2198 [1.000] -82.1548 [1.000] -82.1544 [1.000] -52.7872 [1.000] +[kpt 1 -1 1] -52.7872 [1.000] -52.7805 [1.000] -52.7787 [1.000] -52.7747 [1.000] -52.7747 [1.000] +[kpt 1 -1 2] -43.4053 [1.000] -43.4053 [1.000] -43.3963 [1.000] -43.3937 [1.000] -43.3832 [1.000] +[kpt 1 -1 3] -43.3832 [1.000] -5.4286 [1.000] -5.0425 [1.000] -5.0346 [1.000] -4.3291 [1.000] +[kpt 1 -1 4] 5.3240 [1.000] 5.5115 [1.000] 5.8204 [1.000] 5.8204 [1.000] 5.8430 [1.000] +[kpt 1 -1 5] 6.5651 [1.000] 6.5651 [1.000] 6.8342 [1.000] 7.2656 [1.000] 7.8014 [1.000] +[kpt 1 -1 6] 8.4920 [1.000] 8.6847 [1.000] 8.6847 [1.000] 9.0966 [1.000] 9.8909 [1.000] +[kpt 1 -1 7] 9.8909 [1.000] 10.3814 [1.000] 10.3814 [1.000] 10.6238 [1.000] 11.0394 [1.000] +[kpt 1 -1 8] 11.0394 [1.000] 11.0521 [1.000] 15.7272 [1.000] 16.6733 [1.000] 16.6733 [1.000] +[kpt 1 -1 9] 16.8779 [0.998] 17.0531 [0.838] 17.0531 [0.838] 17.3241 [0.006] 17.3381 [0.004] +[kpt 1 -1 10] 17.4213 [0.001] 17.9427 [0.000] 19.6240 [0.000] 21.1991 [0.000] 22.6973 [0.000] +[kpt 1 -1 11] 25.0108 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 -1 0] -92.2217 [1.000] -92.2198 [1.000] -82.1548 [1.000] -82.1544 [1.000] -52.7874 [1.000] -[kpt 1 -1 1] -52.7874 [1.000] -52.7806 [1.000] -52.7789 [1.000] -52.7749 [1.000] -52.7749 [1.000] -[kpt 1 -1 2] -43.4054 [1.000] -43.4054 [1.000] -43.3964 [1.000] -43.3938 [1.000] -43.3833 [1.000] -[kpt 1 -1 3] -43.3833 [1.000] -5.4286 [1.000] -5.0425 [1.000] -5.0346 [1.000] -4.3291 [1.000] -[kpt 1 -1 4] 5.3237 [1.000] 5.5112 [1.000] 5.8203 [1.000] 5.8203 [1.000] 5.8428 [1.000] -[kpt 1 -1 5] 6.5649 [1.000] 6.5649 [1.000] 6.8337 [1.000] 7.2653 [1.000] 7.8009 [1.000] -[kpt 1 -1 6] 8.4920 [1.000] 8.6846 [1.000] 8.6846 [1.000] 9.0965 [1.000] 9.8908 [1.000] -[kpt 1 -1 7] 9.8908 [1.000] 10.3813 [1.000] 10.3813 [1.000] 10.6236 [1.000] 11.0393 [1.000] -[kpt 1 -1 8] 11.0393 [1.000] 11.0519 [1.000] 15.7270 [1.000] 16.6731 [1.000] 16.6731 [1.000] -[kpt 1 -1 9] 16.8774 [0.998] 17.0529 [0.838] 17.0529 [0.838] 17.3236 [0.006] 17.3378 [0.004] -[kpt 1 -1 10] 17.4211 [0.001] 17.9423 [0.000] 19.6239 [0.000] 21.1990 [0.000] 22.6972 [0.000] -[kpt 1 -1 11] 25.0107 [0.000] +[kpt 1 -1 0] -92.2217 [1.000] -92.2198 [1.000] -82.1548 [1.000] -82.1544 [1.000] -52.7872 [1.000] +[kpt 1 -1 1] -52.7872 [1.000] -52.7805 [1.000] -52.7787 [1.000] -52.7747 [1.000] -52.7747 [1.000] +[kpt 1 -1 2] -43.4053 [1.000] -43.4053 [1.000] -43.3963 [1.000] -43.3937 [1.000] -43.3832 [1.000] +[kpt 1 -1 3] -43.3832 [1.000] -5.4286 [1.000] -5.0425 [1.000] -5.0346 [1.000] -4.3291 [1.000] +[kpt 1 -1 4] 5.3240 [1.000] 5.5115 [1.000] 5.8204 [1.000] 5.8204 [1.000] 5.8430 [1.000] +[kpt 1 -1 5] 6.5651 [1.000] 6.5651 [1.000] 6.8342 [1.000] 7.2656 [1.000] 7.8014 [1.000] +[kpt 1 -1 6] 8.4920 [1.000] 8.6847 [1.000] 8.6847 [1.000] 9.0966 [1.000] 9.8909 [1.000] +[kpt 1 -1 7] 9.8909 [1.000] 10.3814 [1.000] 10.3814 [1.000] 10.6238 [1.000] 11.0394 [1.000] +[kpt 1 -1 8] 11.0394 [1.000] 11.0521 [1.000] 15.7272 [1.000] 16.6733 [1.000] 16.6733 [1.000] +[kpt 1 -1 9] 16.8779 [0.998] 17.0531 [0.838] 17.0531 [0.838] 17.3241 [0.006] 17.3381 [0.004] +[kpt 1 -1 10] 17.4213 [0.001] 17.9427 [0.000] 19.6240 [0.000] 21.1991 [0.000] 22.6973 [0.000] +[kpt 1 -1 11] 25.0108 [0.000] @@ -340,32 +343,32 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 2 -1 0] -92.2201 [1.000] -92.2201 [1.000] -82.1553 [1.000] -82.1553 [1.000] -52.7819 [1.000] -[kpt 2 -1 1] -52.7819 [1.000] -52.7815 [1.000] -52.7815 [1.000] -52.7798 [1.000] -52.7798 [1.000] -[kpt 2 -1 2] -43.3968 [1.000] -43.3968 [1.000] -43.3934 [1.000] -43.3934 [1.000] -43.3921 [1.000] -[kpt 2 -1 3] -43.3921 [1.000] -5.2397 [1.000] -5.2397 [1.000] -4.6902 [1.000] -4.6902 [1.000] -[kpt 2 -1 4] 5.3844 [1.000] 5.3844 [1.000] 6.0977 [1.000] 6.0977 [1.000] 6.1363 [1.000] -[kpt 2 -1 5] 6.1363 [1.000] 6.5094 [1.000] 6.5094 [1.000] 7.3090 [1.000] 7.3090 [1.000] -[kpt 2 -1 6] 8.8628 [1.000] 8.8628 [1.000] 9.2692 [1.000] 9.2692 [1.000] 9.3511 [1.000] -[kpt 2 -1 7] 9.3511 [1.000] 10.7277 [1.000] 10.7277 [1.000] 10.7786 [1.000] 10.7786 [1.000] -[kpt 2 -1 8] 10.8171 [1.000] 10.8171 [1.000] 16.6148 [1.000] 16.6148 [1.000] 16.8662 [0.998] -[kpt 2 -1 9] 16.8662 [0.998] 16.8808 [0.997] 16.8808 [0.997] 17.1033 [0.595] 17.1033 [0.595] -[kpt 2 -1 10] 17.6028 [0.000] 17.6029 [0.000] 20.2406 [0.000] 20.2406 [0.000] 24.0680 [0.000] +[kpt 2 -1 0] -92.2201 [1.000] -92.2201 [1.000] -82.1553 [1.000] -82.1553 [1.000] -52.7818 [1.000] +[kpt 2 -1 1] -52.7818 [1.000] -52.7814 [1.000] -52.7814 [1.000] -52.7797 [1.000] -52.7797 [1.000] +[kpt 2 -1 2] -43.3967 [1.000] -43.3967 [1.000] -43.3933 [1.000] -43.3932 [1.000] -43.3920 [1.000] +[kpt 2 -1 3] -43.3920 [1.000] -5.2397 [1.000] -5.2397 [1.000] -4.6902 [1.000] -4.6902 [1.000] +[kpt 2 -1 4] 5.3847 [1.000] 5.3847 [1.000] 6.0978 [1.000] 6.0978 [1.000] 6.1365 [1.000] +[kpt 2 -1 5] 6.1365 [1.000] 6.5096 [1.000] 6.5096 [1.000] 7.3095 [1.000] 7.3095 [1.000] +[kpt 2 -1 6] 8.8628 [1.000] 8.8629 [1.000] 9.2693 [1.000] 9.2693 [1.000] 9.3512 [1.000] +[kpt 2 -1 7] 9.3512 [1.000] 10.7278 [1.000] 10.7278 [1.000] 10.7787 [1.000] 10.7787 [1.000] +[kpt 2 -1 8] 10.8173 [1.000] 10.8173 [1.000] 16.6150 [1.000] 16.6150 [1.000] 16.8664 [0.998] +[kpt 2 -1 9] 16.8664 [0.998] 16.8810 [0.997] 16.8810 [0.997] 17.1038 [0.593] 17.1038 [0.593] +[kpt 2 -1 10] 17.6032 [0.000] 17.6032 [0.000] 20.2407 [0.000] 20.2407 [0.000] 24.0680 [0.000] [kpt 2 -1 11] 24.0680 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 -1 0] -92.2201 [1.000] -92.2201 [1.000] -82.1553 [1.000] -82.1553 [1.000] -52.7819 [1.000] -[kpt 2 -1 1] -52.7819 [1.000] -52.7815 [1.000] -52.7815 [1.000] -52.7798 [1.000] -52.7798 [1.000] -[kpt 2 -1 2] -43.3968 [1.000] -43.3968 [1.000] -43.3934 [1.000] -43.3934 [1.000] -43.3921 [1.000] -[kpt 2 -1 3] -43.3921 [1.000] -5.2397 [1.000] -5.2397 [1.000] -4.6902 [1.000] -4.6902 [1.000] -[kpt 2 -1 4] 5.3844 [1.000] 5.3844 [1.000] 6.0977 [1.000] 6.0977 [1.000] 6.1363 [1.000] -[kpt 2 -1 5] 6.1363 [1.000] 6.5094 [1.000] 6.5094 [1.000] 7.3090 [1.000] 7.3090 [1.000] -[kpt 2 -1 6] 8.8628 [1.000] 8.8628 [1.000] 9.2692 [1.000] 9.2692 [1.000] 9.3511 [1.000] -[kpt 2 -1 7] 9.3511 [1.000] 10.7277 [1.000] 10.7277 [1.000] 10.7786 [1.000] 10.7786 [1.000] -[kpt 2 -1 8] 10.8171 [1.000] 10.8171 [1.000] 16.6148 [1.000] 16.6148 [1.000] 16.8662 [0.998] -[kpt 2 -1 9] 16.8662 [0.998] 16.8808 [0.997] 16.8808 [0.997] 17.1033 [0.595] 17.1033 [0.595] -[kpt 2 -1 10] 17.6028 [0.000] 17.6029 [0.000] 20.2406 [0.000] 20.2406 [0.000] 24.0680 [0.000] +[kpt 2 -1 0] -92.2201 [1.000] -92.2201 [1.000] -82.1553 [1.000] -82.1553 [1.000] -52.7818 [1.000] +[kpt 2 -1 1] -52.7818 [1.000] -52.7814 [1.000] -52.7814 [1.000] -52.7797 [1.000] -52.7797 [1.000] +[kpt 2 -1 2] -43.3967 [1.000] -43.3967 [1.000] -43.3933 [1.000] -43.3932 [1.000] -43.3920 [1.000] +[kpt 2 -1 3] -43.3920 [1.000] -5.2397 [1.000] -5.2397 [1.000] -4.6902 [1.000] -4.6902 [1.000] +[kpt 2 -1 4] 5.3847 [1.000] 5.3847 [1.000] 6.0978 [1.000] 6.0978 [1.000] 6.1365 [1.000] +[kpt 2 -1 5] 6.1365 [1.000] 6.5096 [1.000] 6.5096 [1.000] 7.3095 [1.000] 7.3095 [1.000] +[kpt 2 -1 6] 8.8628 [1.000] 8.8629 [1.000] 9.2693 [1.000] 9.2693 [1.000] 9.3512 [1.000] +[kpt 2 -1 7] 9.3512 [1.000] 10.7278 [1.000] 10.7278 [1.000] 10.7787 [1.000] 10.7787 [1.000] +[kpt 2 -1 8] 10.8173 [1.000] 10.8173 [1.000] 16.6150 [1.000] 16.6150 [1.000] 16.8664 [0.998] +[kpt 2 -1 9] 16.8664 [0.998] 16.8810 [0.997] 16.8810 [0.997] 17.1038 [0.593] 17.1038 [0.593] +[kpt 2 -1 10] 17.6032 [0.000] 17.6032 [0.000] 20.2407 [0.000] 20.2407 [0.000] 24.0680 [0.000] [kpt 2 -1 11] 24.0680 [0.000] @@ -376,32 +379,32 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 3 -1 0] -92.2203 [1.000] -92.2203 [1.000] -82.1562 [1.000] -82.1562 [1.000] -52.7821 [1.000] -[kpt 3 -1 1] -52.7821 [1.000] -52.7815 [1.000] -52.7815 [1.000] -52.7798 [1.000] -52.7798 [1.000] -[kpt 3 -1 2] -43.3944 [1.000] -43.3944 [1.000] -43.3943 [1.000] -43.3943 [1.000] -43.3915 [1.000] -[kpt 3 -1 3] -43.3915 [1.000] -4.9034 [1.000] -4.9034 [1.000] -4.5601 [1.000] -4.5601 [1.000] -[kpt 3 -1 4] 5.1976 [1.000] 5.1977 [1.000] 5.5686 [1.000] 5.5686 [1.000] 5.6279 [1.000] -[kpt 3 -1 5] 5.6279 [1.000] 6.1369 [1.000] 6.1369 [1.000] 6.1906 [1.000] 6.1906 [1.000] -[kpt 3 -1 6] 9.1224 [1.000] 9.1224 [1.000] 9.2723 [1.000] 9.2723 [1.000] 9.7456 [1.000] -[kpt 3 -1 7] 9.7456 [1.000] 10.0498 [1.000] 10.0499 [1.000] 10.2697 [1.000] 10.2697 [1.000] -[kpt 3 -1 8] 12.8466 [1.000] 12.8467 [1.000] 16.8618 [0.998] 16.8618 [0.998] 16.8779 [0.998] -[kpt 3 -1 9] 16.8779 [0.998] 17.1017 [0.604] 17.1017 [0.604] 17.2960 [0.012] 17.2960 [0.012] -[kpt 3 -1 10] 18.6014 [0.000] 18.6014 [0.000] 22.1160 [0.000] 22.1160 [0.000] 23.6400 [0.000] +[kpt 3 -1 0] -92.2203 [1.000] -92.2203 [1.000] -82.1562 [1.000] -82.1562 [1.000] -52.7819 [1.000] +[kpt 3 -1 1] -52.7819 [1.000] -52.7814 [1.000] -52.7814 [1.000] -52.7797 [1.000] -52.7797 [1.000] +[kpt 3 -1 2] -43.3943 [1.000] -43.3943 [1.000] -43.3942 [1.000] -43.3942 [1.000] -43.3914 [1.000] +[kpt 3 -1 3] -43.3914 [1.000] -4.9034 [1.000] -4.9034 [1.000] -4.5601 [1.000] -4.5601 [1.000] +[kpt 3 -1 4] 5.1979 [1.000] 5.1980 [1.000] 5.5688 [1.000] 5.5688 [1.000] 5.6281 [1.000] +[kpt 3 -1 5] 5.6281 [1.000] 6.1371 [1.000] 6.1371 [1.000] 6.1908 [1.000] 6.1908 [1.000] +[kpt 3 -1 6] 9.1226 [1.000] 9.1226 [1.000] 9.2724 [1.000] 9.2725 [1.000] 9.7457 [1.000] +[kpt 3 -1 7] 9.7457 [1.000] 10.0500 [1.000] 10.0500 [1.000] 10.2698 [1.000] 10.2698 [1.000] +[kpt 3 -1 8] 12.8468 [1.000] 12.8469 [1.000] 16.8620 [0.998] 16.8620 [0.998] 16.8781 [0.998] +[kpt 3 -1 9] 16.8781 [0.998] 17.1018 [0.605] 17.1018 [0.605] 17.2965 [0.012] 17.2965 [0.012] +[kpt 3 -1 10] 18.6018 [0.000] 18.6018 [0.000] 22.1161 [0.000] 22.1161 [0.000] 23.6401 [0.000] [kpt 3 -1 11] 23.6401 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 -1 0] -92.2203 [1.000] -92.2203 [1.000] -82.1562 [1.000] -82.1562 [1.000] -52.7821 [1.000] -[kpt 3 -1 1] -52.7821 [1.000] -52.7815 [1.000] -52.7815 [1.000] -52.7798 [1.000] -52.7798 [1.000] -[kpt 3 -1 2] -43.3944 [1.000] -43.3944 [1.000] -43.3943 [1.000] -43.3943 [1.000] -43.3915 [1.000] -[kpt 3 -1 3] -43.3915 [1.000] -4.9034 [1.000] -4.9034 [1.000] -4.5601 [1.000] -4.5601 [1.000] -[kpt 3 -1 4] 5.1976 [1.000] 5.1977 [1.000] 5.5686 [1.000] 5.5686 [1.000] 5.6279 [1.000] -[kpt 3 -1 5] 5.6279 [1.000] 6.1369 [1.000] 6.1369 [1.000] 6.1906 [1.000] 6.1906 [1.000] -[kpt 3 -1 6] 9.1224 [1.000] 9.1224 [1.000] 9.2723 [1.000] 9.2723 [1.000] 9.7456 [1.000] -[kpt 3 -1 7] 9.7456 [1.000] 10.0498 [1.000] 10.0499 [1.000] 10.2697 [1.000] 10.2697 [1.000] -[kpt 3 -1 8] 12.8466 [1.000] 12.8467 [1.000] 16.8618 [0.998] 16.8618 [0.998] 16.8779 [0.998] -[kpt 3 -1 9] 16.8779 [0.998] 17.1017 [0.604] 17.1017 [0.604] 17.2960 [0.012] 17.2960 [0.012] -[kpt 3 -1 10] 18.6014 [0.000] 18.6014 [0.000] 22.1160 [0.000] 22.1160 [0.000] 23.6400 [0.000] +[kpt 3 -1 0] -92.2203 [1.000] -92.2203 [1.000] -82.1562 [1.000] -82.1562 [1.000] -52.7819 [1.000] +[kpt 3 -1 1] -52.7819 [1.000] -52.7814 [1.000] -52.7814 [1.000] -52.7797 [1.000] -52.7797 [1.000] +[kpt 3 -1 2] -43.3943 [1.000] -43.3943 [1.000] -43.3942 [1.000] -43.3942 [1.000] -43.3914 [1.000] +[kpt 3 -1 3] -43.3914 [1.000] -4.9034 [1.000] -4.9034 [1.000] -4.5601 [1.000] -4.5601 [1.000] +[kpt 3 -1 4] 5.1979 [1.000] 5.1980 [1.000] 5.5688 [1.000] 5.5688 [1.000] 5.6281 [1.000] +[kpt 3 -1 5] 5.6281 [1.000] 6.1371 [1.000] 6.1371 [1.000] 6.1908 [1.000] 6.1908 [1.000] +[kpt 3 -1 6] 9.1226 [1.000] 9.1226 [1.000] 9.2724 [1.000] 9.2725 [1.000] 9.7457 [1.000] +[kpt 3 -1 7] 9.7457 [1.000] 10.0500 [1.000] 10.0500 [1.000] 10.2698 [1.000] 10.2698 [1.000] +[kpt 3 -1 8] 12.8468 [1.000] 12.8469 [1.000] 16.8620 [0.998] 16.8620 [0.998] 16.8781 [0.998] +[kpt 3 -1 9] 16.8781 [0.998] 17.1018 [0.605] 17.1018 [0.605] 17.2965 [0.012] 17.2965 [0.012] +[kpt 3 -1 10] 18.6018 [0.000] 18.6018 [0.000] 22.1161 [0.000] 22.1161 [0.000] 23.6401 [0.000] [kpt 3 -1 11] 23.6401 [0.000] @@ -412,33 +415,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 4 -1 0] -92.2222 [1.000] -92.2222 [1.000] -82.1543 [1.000] -82.1543 [1.000] -52.7888 [1.000] -[kpt 4 -1 1] -52.7888 [1.000] -52.7799 [1.000] -52.7799 [1.000] -52.7734 [1.000] -52.7734 [1.000] -[kpt 4 -1 2] -43.4058 [1.000] -43.4058 [1.000] -43.3978 [1.000] -43.3978 [1.000] -43.3782 [1.000] -[kpt 4 -1 3] -43.3782 [1.000] -4.7860 [1.000] -4.7860 [1.000] -4.6753 [1.000] -4.6753 [1.000] -[kpt 4 -1 4] 4.7666 [1.000] 4.7666 [1.000] 5.1762 [1.000] 5.1762 [1.000] 5.7003 [1.000] -[kpt 4 -1 5] 5.7003 [1.000] 6.8265 [1.000] 6.8265 [1.000] 7.1937 [1.000] 7.1937 [1.000] -[kpt 4 -1 6] 7.8306 [1.000] 7.8306 [1.000] 9.4173 [1.000] 9.4173 [1.000] 9.7682 [1.000] -[kpt 4 -1 7] 9.7682 [1.000] 9.8216 [1.000] 9.8216 [1.000] 10.7093 [1.000] 10.7093 [1.000] -[kpt 4 -1 8] 12.8211 [1.000] 12.8211 [1.000] 16.8628 [0.998] 16.8628 [0.998] 16.8637 [0.998] -[kpt 4 -1 9] 16.8637 [0.998] 17.0208 [0.920] 17.0208 [0.920] 17.3697 [0.002] 17.3697 [0.002] -[kpt 4 -1 10] 18.6059 [0.000] 18.6059 [0.000] 22.0935 [0.000] 22.0935 [0.000] 23.6712 [0.000] -[kpt 4 -1 11] 23.6712 [0.000] +[kpt 4 -1 0] -92.2222 [1.000] -92.2222 [1.000] -82.1542 [1.000] -82.1542 [1.000] -52.7887 [1.000] +[kpt 4 -1 1] -52.7887 [1.000] -52.7797 [1.000] -52.7797 [1.000] -52.7732 [1.000] -52.7732 [1.000] +[kpt 4 -1 2] -43.4057 [1.000] -43.4057 [1.000] -43.3977 [1.000] -43.3977 [1.000] -43.3781 [1.000] +[kpt 4 -1 3] -43.3781 [1.000] -4.7860 [1.000] -4.7860 [1.000] -4.6753 [1.000] -4.6753 [1.000] +[kpt 4 -1 4] 4.7668 [1.000] 4.7668 [1.000] 5.1765 [1.000] 5.1765 [1.000] 5.7004 [1.000] +[kpt 4 -1 5] 5.7004 [1.000] 6.8267 [1.000] 6.8267 [1.000] 7.1941 [1.000] 7.1941 [1.000] +[kpt 4 -1 6] 7.8307 [1.000] 7.8307 [1.000] 9.4174 [1.000] 9.4174 [1.000] 9.7683 [1.000] +[kpt 4 -1 7] 9.7683 [1.000] 9.8218 [1.000] 9.8218 [1.000] 10.7094 [1.000] 10.7094 [1.000] +[kpt 4 -1 8] 12.8213 [1.000] 12.8213 [1.000] 16.8630 [0.998] 16.8630 [0.998] 16.8639 [0.998] +[kpt 4 -1 9] 16.8639 [0.998] 17.0211 [0.920] 17.0211 [0.920] 17.3701 [0.002] 17.3701 [0.002] +[kpt 4 -1 10] 18.6063 [0.000] 18.6063 [0.000] 22.0936 [0.000] 22.0936 [0.000] 23.6713 [0.000] +[kpt 4 -1 11] 23.6713 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 -1 0] -92.2222 [1.000] -92.2222 [1.000] -82.1543 [1.000] -82.1543 [1.000] -52.7888 [1.000] -[kpt 4 -1 1] -52.7888 [1.000] -52.7799 [1.000] -52.7799 [1.000] -52.7734 [1.000] -52.7734 [1.000] -[kpt 4 -1 2] -43.4058 [1.000] -43.4058 [1.000] -43.3978 [1.000] -43.3978 [1.000] -43.3782 [1.000] -[kpt 4 -1 3] -43.3782 [1.000] -4.7860 [1.000] -4.7860 [1.000] -4.6753 [1.000] -4.6753 [1.000] -[kpt 4 -1 4] 4.7666 [1.000] 4.7666 [1.000] 5.1762 [1.000] 5.1762 [1.000] 5.7003 [1.000] -[kpt 4 -1 5] 5.7003 [1.000] 6.8265 [1.000] 6.8265 [1.000] 7.1937 [1.000] 7.1937 [1.000] -[kpt 4 -1 6] 7.8306 [1.000] 7.8306 [1.000] 9.4173 [1.000] 9.4173 [1.000] 9.7682 [1.000] -[kpt 4 -1 7] 9.7682 [1.000] 9.8216 [1.000] 9.8216 [1.000] 10.7093 [1.000] 10.7093 [1.000] -[kpt 4 -1 8] 12.8211 [1.000] 12.8211 [1.000] 16.8628 [0.998] 16.8628 [0.998] 16.8637 [0.998] -[kpt 4 -1 9] 16.8637 [0.998] 17.0208 [0.920] 17.0208 [0.920] 17.3697 [0.002] 17.3697 [0.002] -[kpt 4 -1 10] 18.6059 [0.000] 18.6059 [0.000] 22.0935 [0.000] 22.0935 [0.000] 23.6712 [0.000] -[kpt 4 -1 11] 23.6712 [0.000] +[kpt 4 -1 0] -92.2222 [1.000] -92.2222 [1.000] -82.1542 [1.000] -82.1542 [1.000] -52.7887 [1.000] +[kpt 4 -1 1] -52.7887 [1.000] -52.7797 [1.000] -52.7797 [1.000] -52.7732 [1.000] -52.7732 [1.000] +[kpt 4 -1 2] -43.4057 [1.000] -43.4057 [1.000] -43.3977 [1.000] -43.3977 [1.000] -43.3781 [1.000] +[kpt 4 -1 3] -43.3781 [1.000] -4.7860 [1.000] -4.7860 [1.000] -4.6753 [1.000] -4.6753 [1.000] +[kpt 4 -1 4] 4.7668 [1.000] 4.7668 [1.000] 5.1765 [1.000] 5.1765 [1.000] 5.7004 [1.000] +[kpt 4 -1 5] 5.7004 [1.000] 6.8267 [1.000] 6.8267 [1.000] 7.1941 [1.000] 7.1941 [1.000] +[kpt 4 -1 6] 7.8307 [1.000] 7.8307 [1.000] 9.4174 [1.000] 9.4174 [1.000] 9.7683 [1.000] +[kpt 4 -1 7] 9.7683 [1.000] 9.8218 [1.000] 9.8218 [1.000] 10.7094 [1.000] 10.7094 [1.000] +[kpt 4 -1 8] 12.8213 [1.000] 12.8213 [1.000] 16.8630 [0.998] 16.8630 [0.998] 16.8639 [0.998] +[kpt 4 -1 9] 16.8639 [0.998] 17.0211 [0.920] 17.0211 [0.920] 17.3701 [0.002] 17.3701 [0.002] +[kpt 4 -1 10] 18.6063 [0.000] 18.6063 [0.000] 22.0936 [0.000] 22.0936 [0.000] 23.6713 [0.000] +[kpt 4 -1 11] 23.6713 [0.000] @@ -448,54 +451,54 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 5 -1 0] -92.2230 [1.000] -92.2230 [1.000] -82.1596 [1.000] -82.1596 [1.000] -52.7886 [1.000] -[kpt 5 -1 1] -52.7886 [1.000] -52.7795 [1.000] -52.7795 [1.000] -52.7733 [1.000] -52.7733 [1.000] -[kpt 5 -1 2] -43.4034 [1.000] -43.4034 [1.000] -43.3931 [1.000] -43.3931 [1.000] -43.3778 [1.000] -[kpt 5 -1 3] -43.3778 [1.000] -4.4715 [1.000] -4.4715 [1.000] -4.3541 [1.000] -4.3541 [1.000] -[kpt 5 -1 4] 4.6995 [1.000] 4.6995 [1.000] 4.7083 [1.000] 4.7083 [1.000] 5.1545 [1.000] -[kpt 5 -1 5] 5.1545 [1.000] 5.4208 [1.000] 5.4208 [1.000] 6.5900 [1.000] 6.5900 [1.000] -[kpt 5 -1 6] 8.1236 [1.000] 8.1236 [1.000] 8.8347 [1.000] 8.8347 [1.000] 9.9417 [1.000] -[kpt 5 -1 7] 9.9417 [1.000] 10.1273 [1.000] 10.1273 [1.000] 12.7174 [1.000] 12.7174 [1.000] -[kpt 5 -1 8] 12.8983 [1.000] 12.8983 [1.000] 17.0969 [0.633] 17.0969 [0.633] 17.1002 [0.613] -[kpt 5 -1 9] 17.1002 [0.613] 17.1129 [0.536] 17.1129 [0.536] 18.6037 [0.000] 18.6037 [0.000] -[kpt 5 -1 10] 18.6077 [0.000] 18.6077 [0.000] 24.0707 [0.000] 24.0707 [0.000] 25.6222 [0.000] -[kpt 5 -1 11] 25.6222 [0.000] +[kpt 5 -1 0] -92.2230 [1.000] -92.2230 [1.000] -82.1596 [1.000] -82.1596 [1.000] -52.7884 [1.000] +[kpt 5 -1 1] -52.7884 [1.000] -52.7794 [1.000] -52.7794 [1.000] -52.7732 [1.000] -52.7732 [1.000] +[kpt 5 -1 2] -43.4033 [1.000] -43.4033 [1.000] -43.3930 [1.000] -43.3930 [1.000] -43.3777 [1.000] +[kpt 5 -1 3] -43.3777 [1.000] -4.4715 [1.000] -4.4715 [1.000] -4.3541 [1.000] -4.3541 [1.000] +[kpt 5 -1 4] 4.6996 [1.000] 4.6996 [1.000] 4.7084 [1.000] 4.7084 [1.000] 5.1548 [1.000] +[kpt 5 -1 5] 5.1548 [1.000] 5.4210 [1.000] 5.4210 [1.000] 6.5901 [1.000] 6.5901 [1.000] +[kpt 5 -1 6] 8.1237 [1.000] 8.1237 [1.000] 8.8348 [1.000] 8.8348 [1.000] 9.9418 [1.000] +[kpt 5 -1 7] 9.9418 [1.000] 10.1274 [1.000] 10.1274 [1.000] 12.7176 [1.000] 12.7176 [1.000] +[kpt 5 -1 8] 12.8985 [1.000] 12.8985 [1.000] 17.0971 [0.633] 17.0971 [0.633] 17.1004 [0.614] +[kpt 5 -1 9] 17.1004 [0.614] 17.1131 [0.536] 17.1131 [0.536] 18.6041 [0.000] 18.6041 [0.000] +[kpt 5 -1 10] 18.6081 [0.000] 18.6081 [0.000] 24.0708 [0.000] 24.0708 [0.000] 25.6223 [0.000] +[kpt 5 -1 11] 25.6223 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 -1 0] -92.2230 [1.000] -92.2230 [1.000] -82.1596 [1.000] -82.1596 [1.000] -52.7886 [1.000] -[kpt 5 -1 1] -52.7886 [1.000] -52.7795 [1.000] -52.7795 [1.000] -52.7733 [1.000] -52.7733 [1.000] -[kpt 5 -1 2] -43.4034 [1.000] -43.4034 [1.000] -43.3931 [1.000] -43.3931 [1.000] -43.3778 [1.000] -[kpt 5 -1 3] -43.3778 [1.000] -4.4715 [1.000] -4.4715 [1.000] -4.3541 [1.000] -4.3541 [1.000] -[kpt 5 -1 4] 4.6995 [1.000] 4.6995 [1.000] 4.7083 [1.000] 4.7083 [1.000] 5.1545 [1.000] -[kpt 5 -1 5] 5.1545 [1.000] 5.4208 [1.000] 5.4208 [1.000] 6.5900 [1.000] 6.5900 [1.000] -[kpt 5 -1 6] 8.1236 [1.000] 8.1236 [1.000] 8.8347 [1.000] 8.8347 [1.000] 9.9417 [1.000] -[kpt 5 -1 7] 9.9417 [1.000] 10.1273 [1.000] 10.1273 [1.000] 12.7174 [1.000] 12.7174 [1.000] -[kpt 5 -1 8] 12.8983 [1.000] 12.8983 [1.000] 17.0969 [0.633] 17.0969 [0.633] 17.1002 [0.613] -[kpt 5 -1 9] 17.1002 [0.613] 17.1129 [0.536] 17.1129 [0.536] 18.6037 [0.000] 18.6037 [0.000] -[kpt 5 -1 10] 18.6077 [0.000] 18.6077 [0.000] 24.0707 [0.000] 24.0707 [0.000] 25.6222 [0.000] -[kpt 5 -1 11] 25.6222 [0.000] +[kpt 5 -1 0] -92.2230 [1.000] -92.2230 [1.000] -82.1596 [1.000] -82.1596 [1.000] -52.7884 [1.000] +[kpt 5 -1 1] -52.7884 [1.000] -52.7794 [1.000] -52.7794 [1.000] -52.7732 [1.000] -52.7732 [1.000] +[kpt 5 -1 2] -43.4033 [1.000] -43.4033 [1.000] -43.3930 [1.000] -43.3930 [1.000] -43.3777 [1.000] +[kpt 5 -1 3] -43.3777 [1.000] -4.4715 [1.000] -4.4715 [1.000] -4.3541 [1.000] -4.3541 [1.000] +[kpt 5 -1 4] 4.6996 [1.000] 4.6996 [1.000] 4.7084 [1.000] 4.7084 [1.000] 5.1548 [1.000] +[kpt 5 -1 5] 5.1548 [1.000] 5.4210 [1.000] 5.4210 [1.000] 6.5901 [1.000] 6.5901 [1.000] +[kpt 5 -1 6] 8.1237 [1.000] 8.1237 [1.000] 8.8348 [1.000] 8.8348 [1.000] 9.9418 [1.000] +[kpt 5 -1 7] 9.9418 [1.000] 10.1274 [1.000] 10.1274 [1.000] 12.7176 [1.000] 12.7176 [1.000] +[kpt 5 -1 8] 12.8985 [1.000] 12.8985 [1.000] 17.0971 [0.633] 17.0971 [0.633] 17.1004 [0.614] +[kpt 5 -1 9] 17.1004 [0.614] 17.1131 [0.536] 17.1131 [0.536] 18.6041 [0.000] 18.6041 [0.000] +[kpt 5 -1 10] 18.6081 [0.000] 18.6081 [0.000] 24.0708 [0.000] 24.0708 [0.000] 25.6223 [0.000] +[kpt 5 -1 11] 25.6223 [0.000] Davidson converged in 4 steps Davidson converged in 4 steps Davidson converged in 4 steps -FERMI ENERGY = 16.12270103 eV -@@ EIGENVALUE SUM = -49.947793 Ha +FERMI ENERGY = 16.12271204 eV +@@ EIGENVALUE SUM = -49.947323 Ha @@ ION_ION = -478.596300 Ha @@ ELECTROSTATIC = -175.097243 Ha @@ VXC = -98.287983 Ha @@ EXC = -74.676983 Ha -@@ HUBBARD ENERGY = 0.255304 Ha -@@ TOTAL ENERGY = -676.308595 Ha +@@ HUBBARD ENERGY = 0.255100 Ha +@@ TOTAL ENERGY = -676.308097 Ha @@ estimated error = **************** @@ TOTAL MAGNETIZATION = 0.00000000 Bohr mag/cell @@ ABSOLUTE MAGNETIZATION = 34.00838670 Bohr mag/cell Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 4 files = 12.9 Mb -WriteData: writing took 0.1 seconds, writing speed 92.462 Mbps +WriteData: total size of each of the 4 files = 12.8 Mb +WriteData: writing took 0.1 seconds, writing speed 93.558 Mbps WriteRestart: writing took 0.1 seconds @@ -504,32 +507,32 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 0 0] -92.2223 [1.000] -92.2199 [1.000] -82.1609 [1.000] -82.1599 [1.000] -52.7913 [1.000] -[kpt 0 0 1] -52.7913 [1.000] -52.7848 [1.000] -52.7828 [1.000] -52.7791 [1.000] -52.7791 [1.000] -[kpt 0 0 2] -43.4276 [1.000] -43.4276 [1.000] -43.4221 [1.000] -43.4187 [1.000] -43.4077 [1.000] -[kpt 0 0 3] -43.4077 [1.000] -5.8792 [1.000] -5.1165 [1.000] -4.7834 [1.000] -4.4625 [1.000] -[kpt 0 0 4] 5.7854 [1.000] 6.1602 [1.000] 6.1602 [1.000] 6.7007 [1.000] 6.7007 [1.000] -[kpt 0 0 5] 6.8149 [1.000] 7.2363 [1.000] 7.2424 [1.000] 7.2744 [1.000] 7.5005 [1.000] -[kpt 0 0 6] 7.5005 [1.000] 7.5210 [1.000] 7.6732 [1.000] 9.7379 [1.000] 9.8308 [1.000] -[kpt 0 0 7] 9.8308 [1.000] 9.8769 [1.000] 9.8769 [1.000] 9.9584 [1.000] 11.0000 [1.000] -[kpt 0 0 8] 11.0174 [1.000] 11.0174 [1.000] 13.3575 [1.000] 13.3575 [1.000] 13.4297 [1.000] -[kpt 0 0 9] 14.0696 [1.000] 14.0696 [1.000] 15.7872 [1.000] 16.4302 [0.000] 19.0133 [0.000] -[kpt 0 0 10] 19.3996 [0.000] 19.5013 [0.000] 19.5341 [0.000] 20.4597 [0.000] 21.6820 [0.000] +[kpt 0 0 0] -92.2223 [1.000] -92.2199 [1.000] -82.1609 [1.000] -82.1599 [1.000] -52.7911 [1.000] +[kpt 0 0 1] -52.7911 [1.000] -52.7847 [1.000] -52.7827 [1.000] -52.7789 [1.000] -52.7789 [1.000] +[kpt 0 0 2] -43.4274 [1.000] -43.4274 [1.000] -43.4220 [1.000] -43.4185 [1.000] -43.4076 [1.000] +[kpt 0 0 3] -43.4076 [1.000] -5.8792 [1.000] -5.1165 [1.000] -4.7834 [1.000] -4.4625 [1.000] +[kpt 0 0 4] 5.7856 [1.000] 6.1604 [1.000] 6.1604 [1.000] 6.7009 [1.000] 6.7009 [1.000] +[kpt 0 0 5] 6.8154 [1.000] 7.2369 [1.000] 7.2427 [1.000] 7.2750 [1.000] 7.5006 [1.000] +[kpt 0 0 6] 7.5006 [1.000] 7.5210 [1.000] 7.6737 [1.000] 9.7380 [1.000] 9.8309 [1.000] +[kpt 0 0 7] 9.8309 [1.000] 9.8770 [1.000] 9.8770 [1.000] 9.9585 [1.000] 11.0001 [1.000] +[kpt 0 0 8] 11.0175 [1.000] 11.0175 [1.000] 13.3576 [1.000] 13.3577 [1.000] 13.4296 [1.000] +[kpt 0 0 9] 14.0698 [1.000] 14.0698 [1.000] 15.7872 [1.000] 16.4302 [0.000] 19.0138 [0.000] +[kpt 0 0 10] 19.4002 [0.000] 19.5017 [0.000] 19.5348 [0.000] 20.4597 [0.000] 21.6821 [0.000] [kpt 0 0 11] 22.6664 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 0 0] -92.2223 [1.000] -92.2199 [1.000] -82.1609 [1.000] -82.1599 [1.000] -52.7913 [1.000] -[kpt 0 0 1] -52.7913 [1.000] -52.7848 [1.000] -52.7828 [1.000] -52.7791 [1.000] -52.7791 [1.000] -[kpt 0 0 2] -43.4276 [1.000] -43.4276 [1.000] -43.4221 [1.000] -43.4187 [1.000] -43.4077 [1.000] -[kpt 0 0 3] -43.4077 [1.000] -5.8792 [1.000] -5.1165 [1.000] -4.7834 [1.000] -4.4625 [1.000] -[kpt 0 0 4] 5.7854 [1.000] 6.1602 [1.000] 6.1602 [1.000] 6.7007 [1.000] 6.7007 [1.000] -[kpt 0 0 5] 6.8149 [1.000] 7.2363 [1.000] 7.2424 [1.000] 7.2744 [1.000] 7.5005 [1.000] -[kpt 0 0 6] 7.5005 [1.000] 7.5209 [1.000] 7.6732 [1.000] 9.7379 [1.000] 9.8308 [1.000] -[kpt 0 0 7] 9.8308 [1.000] 9.8769 [1.000] 9.8769 [1.000] 9.9584 [1.000] 11.0000 [1.000] -[kpt 0 0 8] 11.0174 [1.000] 11.0174 [1.000] 13.3574 [1.000] 13.3575 [1.000] 13.4297 [1.000] -[kpt 0 0 9] 14.0696 [1.000] 14.0696 [1.000] 15.7872 [1.000] 16.4302 [0.000] 19.0133 [0.000] -[kpt 0 0 10] 19.3996 [0.000] 19.5013 [0.000] 19.5341 [0.000] 20.4597 [0.000] 21.6821 [0.000] +[kpt 0 0 0] -92.2223 [1.000] -92.2199 [1.000] -82.1609 [1.000] -82.1599 [1.000] -52.7911 [1.000] +[kpt 0 0 1] -52.7911 [1.000] -52.7847 [1.000] -52.7827 [1.000] -52.7789 [1.000] -52.7789 [1.000] +[kpt 0 0 2] -43.4274 [1.000] -43.4274 [1.000] -43.4220 [1.000] -43.4185 [1.000] -43.4076 [1.000] +[kpt 0 0 3] -43.4076 [1.000] -5.8792 [1.000] -5.1165 [1.000] -4.7834 [1.000] -4.4625 [1.000] +[kpt 0 0 4] 5.7856 [1.000] 6.1604 [1.000] 6.1604 [1.000] 6.7009 [1.000] 6.7009 [1.000] +[kpt 0 0 5] 6.8154 [1.000] 7.2369 [1.000] 7.2427 [1.000] 7.2750 [1.000] 7.5005 [1.000] +[kpt 0 0 6] 7.5005 [1.000] 7.5210 [1.000] 7.6737 [1.000] 9.7380 [1.000] 9.8309 [1.000] +[kpt 0 0 7] 9.8309 [1.000] 9.8770 [1.000] 9.8770 [1.000] 9.9585 [1.000] 11.0001 [1.000] +[kpt 0 0 8] 11.0175 [1.000] 11.0175 [1.000] 13.3576 [1.000] 13.3576 [1.000] 13.4296 [1.000] +[kpt 0 0 9] 14.0698 [1.000] 14.0698 [1.000] 15.7872 [1.000] 16.4302 [0.000] 19.0138 [0.000] +[kpt 0 0 10] 19.4002 [0.000] 19.5017 [0.000] 19.5348 [0.000] 20.4596 [0.000] 21.6821 [0.000] [kpt 0 0 11] 22.6664 [0.000] @@ -540,33 +543,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 0 0] -92.2232 [1.000] -92.2209 [1.000] -82.1599 [1.000] -82.1578 [1.000] -52.7930 [1.000] -[kpt 1 0 1] -52.7930 [1.000] -52.7847 [1.000] -52.7818 [1.000] -52.7795 [1.000] -52.7795 [1.000] -[kpt 1 0 2] -43.4296 [1.000] -43.4296 [1.000] -43.4224 [1.000] -43.4210 [1.000] -43.4083 [1.000] -[kpt 1 0 3] -43.4083 [1.000] -5.4527 [1.000] -5.0900 [1.000] -4.9745 [1.000] -4.1402 [1.000] -[kpt 1 0 4] 5.3130 [1.000] 5.5081 [1.000] 5.7610 [1.000] 5.7610 [1.000] 5.8160 [1.000] -[kpt 1 0 5] 6.5434 [1.000] 6.5434 [1.000] 6.8124 [1.000] 7.2418 [1.000] 7.6739 [1.000] -[kpt 1 0 6] 7.8390 [1.000] 7.8390 [1.000] 8.6466 [1.000] 9.3681 [1.000] 9.5924 [1.000] -[kpt 1 0 7] 9.5924 [1.000] 9.9228 [1.000] 9.9228 [1.000] 10.4432 [1.000] 10.8770 [1.000] -[kpt 1 0 8] 10.8770 [1.000] 10.9700 [1.000] 13.3954 [1.000] 14.0195 [1.000] 14.0195 [1.000] -[kpt 1 0 9] 14.5421 [1.000] 14.5421 [1.000] 15.7876 [1.000] 19.0112 [0.000] 19.1021 [0.000] -[kpt 1 0 10] 19.4424 [0.000] 19.5949 [0.000] 20.0912 [0.000] 21.3389 [0.000] 22.4636 [0.000] -[kpt 1 0 11] 24.6712 [0.000] +[kpt 1 0 0] -92.2232 [1.000] -92.2209 [1.000] -82.1599 [1.000] -82.1578 [1.000] -52.7928 [1.000] +[kpt 1 0 1] -52.7928 [1.000] -52.7846 [1.000] -52.7817 [1.000] -52.7794 [1.000] -52.7794 [1.000] +[kpt 1 0 2] -43.4295 [1.000] -43.4295 [1.000] -43.4223 [1.000] -43.4209 [1.000] -43.4081 [1.000] +[kpt 1 0 3] -43.4081 [1.000] -5.4527 [1.000] -5.0900 [1.000] -4.9745 [1.000] -4.1402 [1.000] +[kpt 1 0 4] 5.3133 [1.000] 5.5084 [1.000] 5.7612 [1.000] 5.7612 [1.000] 5.8162 [1.000] +[kpt 1 0 5] 6.5436 [1.000] 6.5436 [1.000] 6.8129 [1.000] 7.2421 [1.000] 7.6745 [1.000] +[kpt 1 0 6] 7.8390 [1.000] 7.8390 [1.000] 8.6467 [1.000] 9.3682 [1.000] 9.5925 [1.000] +[kpt 1 0 7] 9.5925 [1.000] 9.9229 [1.000] 9.9229 [1.000] 10.4435 [1.000] 10.8771 [1.000] +[kpt 1 0 8] 10.8771 [1.000] 10.9702 [1.000] 13.3953 [1.000] 14.0197 [1.000] 14.0197 [1.000] +[kpt 1 0 9] 14.5423 [1.000] 14.5423 [1.000] 15.7877 [1.000] 19.0117 [0.000] 19.1025 [0.000] +[kpt 1 0 10] 19.4425 [0.000] 19.5954 [0.000] 20.0919 [0.000] 21.3393 [0.000] 22.4637 [0.000] +[kpt 1 0 11] 24.6713 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 0 0] -92.2232 [1.000] -92.2209 [1.000] -82.1599 [1.000] -82.1578 [1.000] -52.7930 [1.000] -[kpt 1 0 1] -52.7930 [1.000] -52.7847 [1.000] -52.7818 [1.000] -52.7795 [1.000] -52.7795 [1.000] -[kpt 1 0 2] -43.4296 [1.000] -43.4296 [1.000] -43.4224 [1.000] -43.4210 [1.000] -43.4083 [1.000] -[kpt 1 0 3] -43.4083 [1.000] -5.4527 [1.000] -5.0900 [1.000] -4.9745 [1.000] -4.1402 [1.000] -[kpt 1 0 4] 5.3130 [1.000] 5.5081 [1.000] 5.7610 [1.000] 5.7610 [1.000] 5.8160 [1.000] -[kpt 1 0 5] 6.5434 [1.000] 6.5434 [1.000] 6.8124 [1.000] 7.2418 [1.000] 7.6739 [1.000] -[kpt 1 0 6] 7.8390 [1.000] 7.8390 [1.000] 8.6466 [1.000] 9.3681 [1.000] 9.5923 [1.000] -[kpt 1 0 7] 9.5923 [1.000] 9.9228 [1.000] 9.9228 [1.000] 10.4432 [1.000] 10.8770 [1.000] -[kpt 1 0 8] 10.8770 [1.000] 10.9700 [1.000] 13.3954 [1.000] 14.0195 [1.000] 14.0195 [1.000] -[kpt 1 0 9] 14.5421 [1.000] 14.5421 [1.000] 15.7876 [1.000] 19.0112 [0.000] 19.1021 [0.000] -[kpt 1 0 10] 19.4424 [0.000] 19.5950 [0.000] 20.0913 [0.000] 21.3390 [0.000] 22.4639 [0.000] -[kpt 1 0 11] 24.6712 [0.000] +[kpt 1 0 0] -92.2232 [1.000] -92.2209 [1.000] -82.1599 [1.000] -82.1578 [1.000] -52.7928 [1.000] +[kpt 1 0 1] -52.7928 [1.000] -52.7846 [1.000] -52.7817 [1.000] -52.7794 [1.000] -52.7794 [1.000] +[kpt 1 0 2] -43.4295 [1.000] -43.4295 [1.000] -43.4223 [1.000] -43.4209 [1.000] -43.4081 [1.000] +[kpt 1 0 3] -43.4081 [1.000] -5.4527 [1.000] -5.0899 [1.000] -4.9745 [1.000] -4.1402 [1.000] +[kpt 1 0 4] 5.3133 [1.000] 5.5084 [1.000] 5.7612 [1.000] 5.7612 [1.000] 5.8162 [1.000] +[kpt 1 0 5] 6.5436 [1.000] 6.5436 [1.000] 6.8129 [1.000] 7.2421 [1.000] 7.6745 [1.000] +[kpt 1 0 6] 7.8390 [1.000] 7.8390 [1.000] 8.6467 [1.000] 9.3682 [1.000] 9.5924 [1.000] +[kpt 1 0 7] 9.5925 [1.000] 9.9229 [1.000] 9.9229 [1.000] 10.4435 [1.000] 10.8771 [1.000] +[kpt 1 0 8] 10.8771 [1.000] 10.9702 [1.000] 13.3953 [1.000] 14.0196 [1.000] 14.0197 [1.000] +[kpt 1 0 9] 14.5423 [1.000] 14.5423 [1.000] 15.7877 [1.000] 19.0117 [0.000] 19.1025 [0.000] +[kpt 1 0 10] 19.4425 [0.000] 19.5955 [0.000] 20.0919 [0.000] 21.3394 [0.000] 22.4640 [0.000] +[kpt 1 0 11] 24.6713 [0.000] @@ -576,32 +579,32 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 2 0 0] -92.2208 [1.000] -92.2208 [1.000] -82.1602 [1.000] -82.1602 [1.000] -52.7862 [1.000] -[kpt 2 0 1] -52.7862 [1.000] -52.7853 [1.000] -52.7853 [1.000] -52.7849 [1.000] -52.7849 [1.000] -[kpt 2 0 2] -43.4217 [1.000] -43.4217 [1.000] -43.4186 [1.000] -43.4186 [1.000] -43.4181 [1.000] -[kpt 2 0 3] -43.4181 [1.000] -5.2223 [1.000] -5.2223 [1.000] -4.6141 [1.000] -4.6141 [1.000] -[kpt 2 0 4] 5.3745 [1.000] 5.3745 [1.000] 6.0045 [1.000] 6.0045 [1.000] 6.0541 [1.000] -[kpt 2 0 5] 6.0541 [1.000] 6.4393 [1.000] 6.4393 [1.000] 7.2416 [1.000] 7.2416 [1.000] -[kpt 2 0 6] 8.6667 [1.000] 8.6669 [1.000] 8.8909 [1.000] 8.8912 [1.000] 9.0523 [1.000] -[kpt 2 0 7] 9.0523 [1.000] 10.4579 [1.000] 10.4580 [1.000] 10.5318 [1.000] 10.5319 [1.000] -[kpt 2 0 8] 10.7015 [1.000] 10.7016 [1.000] 13.6955 [1.000] 13.6957 [1.000] 14.2853 [1.000] -[kpt 2 0 9] 14.2854 [1.000] 15.1349 [1.000] 15.1350 [1.000] 19.1534 [0.000] 19.1534 [0.000] -[kpt 2 0 10] 19.4541 [0.000] 19.4555 [0.000] 20.5263 [0.000] 20.5287 [0.000] 23.7055 [0.000] -[kpt 2 0 11] 23.7101 [0.000] +[kpt 2 0 0] -92.2208 [1.000] -92.2208 [1.000] -82.1602 [1.000] -82.1602 [1.000] -52.7861 [1.000] +[kpt 2 0 1] -52.7861 [1.000] -52.7852 [1.000] -52.7852 [1.000] -52.7847 [1.000] -52.7847 [1.000] +[kpt 2 0 2] -43.4216 [1.000] -43.4216 [1.000] -43.4184 [1.000] -43.4184 [1.000] -43.4180 [1.000] +[kpt 2 0 3] -43.4179 [1.000] -5.2223 [1.000] -5.2223 [1.000] -4.6141 [1.000] -4.6141 [1.000] +[kpt 2 0 4] 5.3748 [1.000] 5.3748 [1.000] 6.0047 [1.000] 6.0047 [1.000] 6.0543 [1.000] +[kpt 2 0 5] 6.0543 [1.000] 6.4395 [1.000] 6.4395 [1.000] 7.2421 [1.000] 7.2421 [1.000] +[kpt 2 0 6] 8.6668 [1.000] 8.6670 [1.000] 8.8910 [1.000] 8.8913 [1.000] 9.0523 [1.000] +[kpt 2 0 7] 9.0524 [1.000] 10.4579 [1.000] 10.4581 [1.000] 10.5319 [1.000] 10.5320 [1.000] +[kpt 2 0 8] 10.7018 [1.000] 10.7018 [1.000] 13.6956 [1.000] 13.6959 [1.000] 14.2855 [1.000] +[kpt 2 0 9] 14.2856 [1.000] 15.1349 [1.000] 15.1350 [1.000] 19.1536 [0.000] 19.1536 [0.000] +[kpt 2 0 10] 19.4548 [0.000] 19.4560 [0.000] 20.5265 [0.000] 20.5290 [0.000] 23.7056 [0.000] +[kpt 2 0 11] 23.7102 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 0 0] -92.2208 [1.000] -92.2208 [1.000] -82.1602 [1.000] -82.1602 [1.000] -52.7862 [1.000] -[kpt 2 0 1] -52.7862 [1.000] -52.7853 [1.000] -52.7853 [1.000] -52.7849 [1.000] -52.7849 [1.000] -[kpt 2 0 2] -43.4217 [1.000] -43.4217 [1.000] -43.4186 [1.000] -43.4186 [1.000] -43.4181 [1.000] -[kpt 2 0 3] -43.4181 [1.000] -5.2223 [1.000] -5.2223 [1.000] -4.6141 [1.000] -4.6141 [1.000] -[kpt 2 0 4] 5.3745 [1.000] 5.3745 [1.000] 6.0045 [1.000] 6.0045 [1.000] 6.0541 [1.000] -[kpt 2 0 5] 6.0541 [1.000] 6.4393 [1.000] 6.4393 [1.000] 7.2416 [1.000] 7.2416 [1.000] -[kpt 2 0 6] 8.6667 [1.000] 8.6669 [1.000] 8.8909 [1.000] 8.8912 [1.000] 9.0523 [1.000] -[kpt 2 0 7] 9.0523 [1.000] 10.4578 [1.000] 10.4580 [1.000] 10.5318 [1.000] 10.5319 [1.000] -[kpt 2 0 8] 10.7015 [1.000] 10.7016 [1.000] 13.6954 [1.000] 13.6957 [1.000] 14.2853 [1.000] -[kpt 2 0 9] 14.2854 [1.000] 15.1349 [1.000] 15.1350 [1.000] 19.1534 [0.000] 19.1534 [0.000] -[kpt 2 0 10] 19.4541 [0.000] 19.4555 [0.000] 20.5263 [0.000] 20.5286 [0.000] 23.7057 [0.000] +[kpt 2 0 0] -92.2208 [1.000] -92.2208 [1.000] -82.1602 [1.000] -82.1602 [1.000] -52.7861 [1.000] +[kpt 2 0 1] -52.7861 [1.000] -52.7852 [1.000] -52.7852 [1.000] -52.7847 [1.000] -52.7847 [1.000] +[kpt 2 0 2] -43.4216 [1.000] -43.4216 [1.000] -43.4184 [1.000] -43.4184 [1.000] -43.4180 [1.000] +[kpt 2 0 3] -43.4179 [1.000] -5.2223 [1.000] -5.2223 [1.000] -4.6141 [1.000] -4.6141 [1.000] +[kpt 2 0 4] 5.3748 [1.000] 5.3748 [1.000] 6.0047 [1.000] 6.0047 [1.000] 6.0543 [1.000] +[kpt 2 0 5] 6.0543 [1.000] 6.4395 [1.000] 6.4395 [1.000] 7.2421 [1.000] 7.2421 [1.000] +[kpt 2 0 6] 8.6668 [1.000] 8.6670 [1.000] 8.8910 [1.000] 8.8913 [1.000] 9.0523 [1.000] +[kpt 2 0 7] 9.0524 [1.000] 10.4579 [1.000] 10.4581 [1.000] 10.5319 [1.000] 10.5320 [1.000] +[kpt 2 0 8] 10.7018 [1.000] 10.7018 [1.000] 13.6956 [1.000] 13.6959 [1.000] 14.2855 [1.000] +[kpt 2 0 9] 14.2856 [1.000] 15.1349 [1.000] 15.1350 [1.000] 19.1536 [0.000] 19.1536 [0.000] +[kpt 2 0 10] 19.4548 [0.000] 19.4564 [0.000] 20.5266 [0.000] 20.5290 [0.000] 23.7057 [0.000] [kpt 2 0 11] 23.7102 [0.000] @@ -612,33 +615,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 3 0 0] -92.2235 [1.000] -92.2235 [1.000] -82.1618 [1.000] -82.1618 [1.000] -52.7871 [1.000] -[kpt 3 0 1] -52.7871 [1.000] -52.7857 [1.000] -52.7857 [1.000] -52.7836 [1.000] -52.7836 [1.000] -[kpt 3 0 2] -43.4213 [1.000] -43.4213 [1.000] -43.4196 [1.000] -43.4196 [1.000] -43.4176 [1.000] -[kpt 3 0 3] -43.4176 [1.000] -4.9757 [1.000] -4.9757 [1.000] -4.5499 [1.000] -4.5499 [1.000] -[kpt 3 0 4] 5.1947 [1.000] 5.1947 [1.000] 5.4800 [1.000] 5.4800 [1.000] 5.5994 [1.000] -[kpt 3 0 5] 5.5994 [1.000] 6.0291 [1.000] 6.0291 [1.000] 6.1315 [1.000] 6.1315 [1.000] -[kpt 3 0 6] 8.8209 [1.000] 8.8209 [1.000] 9.2933 [1.000] 9.2933 [1.000] 9.4654 [1.000] -[kpt 3 0 7] 9.4658 [1.000] 9.8818 [1.000] 9.8820 [1.000] 10.1850 [1.000] 10.1850 [1.000] -[kpt 3 0 8] 12.6591 [1.000] 12.6592 [1.000] 14.2809 [1.000] 14.2810 [1.000] 14.6644 [1.000] -[kpt 3 0 9] 14.6644 [1.000] 15.1340 [1.000] 15.1340 [1.000] 19.4043 [0.000] 19.4043 [0.000] -[kpt 3 0 10] 20.6576 [0.000] 20.6579 [0.000] 21.4634 [0.000] 21.4676 [0.000] 22.1607 [0.000] -[kpt 3 0 11] 22.1617 [0.000] +[kpt 3 0 0] -92.2235 [1.000] -92.2235 [1.000] -82.1618 [1.000] -82.1618 [1.000] -52.7869 [1.000] +[kpt 3 0 1] -52.7869 [1.000] -52.7856 [1.000] -52.7856 [1.000] -52.7835 [1.000] -52.7835 [1.000] +[kpt 3 0 2] -43.4212 [1.000] -43.4212 [1.000] -43.4194 [1.000] -43.4194 [1.000] -43.4175 [1.000] +[kpt 3 0 3] -43.4175 [1.000] -4.9757 [1.000] -4.9757 [1.000] -4.5499 [1.000] -4.5499 [1.000] +[kpt 3 0 4] 5.1950 [1.000] 5.1950 [1.000] 5.4802 [1.000] 5.4802 [1.000] 5.5995 [1.000] +[kpt 3 0 5] 5.5995 [1.000] 6.0292 [1.000] 6.0292 [1.000] 6.1317 [1.000] 6.1317 [1.000] +[kpt 3 0 6] 8.8212 [1.000] 8.8212 [1.000] 9.2934 [1.000] 9.2934 [1.000] 9.4655 [1.000] +[kpt 3 0 7] 9.4659 [1.000] 9.8819 [1.000] 9.8821 [1.000] 10.1851 [1.000] 10.1851 [1.000] +[kpt 3 0 8] 12.6594 [1.000] 12.6594 [1.000] 14.2811 [1.000] 14.2811 [1.000] 14.6646 [1.000] +[kpt 3 0 9] 14.6646 [1.000] 15.1339 [1.000] 15.1340 [1.000] 19.4047 [0.000] 19.4047 [0.000] +[kpt 3 0 10] 20.6583 [0.000] 20.6585 [0.000] 21.4627 [0.000] 21.4678 [0.000] 22.1612 [0.000] +[kpt 3 0 11] 22.1619 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 0 0] -92.2235 [1.000] -92.2235 [1.000] -82.1618 [1.000] -82.1618 [1.000] -52.7871 [1.000] -[kpt 3 0 1] -52.7871 [1.000] -52.7857 [1.000] -52.7857 [1.000] -52.7836 [1.000] -52.7836 [1.000] -[kpt 3 0 2] -43.4213 [1.000] -43.4213 [1.000] -43.4196 [1.000] -43.4196 [1.000] -43.4176 [1.000] -[kpt 3 0 3] -43.4176 [1.000] -4.9757 [1.000] -4.9757 [1.000] -4.5499 [1.000] -4.5499 [1.000] -[kpt 3 0 4] 5.1947 [1.000] 5.1947 [1.000] 5.4800 [1.000] 5.4800 [1.000] 5.5994 [1.000] -[kpt 3 0 5] 5.5994 [1.000] 6.0291 [1.000] 6.0291 [1.000] 6.1315 [1.000] 6.1315 [1.000] -[kpt 3 0 6] 8.8209 [1.000] 8.8209 [1.000] 9.2933 [1.000] 9.2933 [1.000] 9.4654 [1.000] -[kpt 3 0 7] 9.4658 [1.000] 9.8818 [1.000] 9.8820 [1.000] 10.1850 [1.000] 10.1850 [1.000] -[kpt 3 0 8] 12.6591 [1.000] 12.6592 [1.000] 14.2809 [1.000] 14.2809 [1.000] 14.6644 [1.000] -[kpt 3 0 9] 14.6644 [1.000] 15.1340 [1.000] 15.1340 [1.000] 19.4043 [0.000] 19.4043 [0.000] -[kpt 3 0 10] 20.6577 [0.000] 20.6579 [0.000] 21.4641 [0.000] 21.4683 [0.000] 22.1604 [0.000] -[kpt 3 0 11] 22.1617 [0.000] +[kpt 3 0 0] -92.2235 [1.000] -92.2235 [1.000] -82.1618 [1.000] -82.1618 [1.000] -52.7869 [1.000] +[kpt 3 0 1] -52.7869 [1.000] -52.7856 [1.000] -52.7856 [1.000] -52.7835 [1.000] -52.7835 [1.000] +[kpt 3 0 2] -43.4212 [1.000] -43.4212 [1.000] -43.4194 [1.000] -43.4194 [1.000] -43.4175 [1.000] +[kpt 3 0 3] -43.4175 [1.000] -4.9757 [1.000] -4.9757 [1.000] -4.5499 [1.000] -4.5499 [1.000] +[kpt 3 0 4] 5.1950 [1.000] 5.1950 [1.000] 5.4802 [1.000] 5.4802 [1.000] 5.5995 [1.000] +[kpt 3 0 5] 5.5995 [1.000] 6.0292 [1.000] 6.0292 [1.000] 6.1317 [1.000] 6.1317 [1.000] +[kpt 3 0 6] 8.8212 [1.000] 8.8212 [1.000] 9.2934 [1.000] 9.2934 [1.000] 9.4655 [1.000] +[kpt 3 0 7] 9.4659 [1.000] 9.8819 [1.000] 9.8821 [1.000] 10.1851 [1.000] 10.1851 [1.000] +[kpt 3 0 8] 12.6594 [1.000] 12.6594 [1.000] 14.2811 [1.000] 14.2811 [1.000] 14.6646 [1.000] +[kpt 3 0 9] 14.6646 [1.000] 15.1339 [1.000] 15.1340 [1.000] 19.4047 [0.000] 19.4047 [0.000] +[kpt 3 0 10] 20.6583 [0.000] 20.6585 [0.000] 21.4635 [0.000] 21.4684 [0.000] 22.1609 [0.000] +[kpt 3 0 11] 22.1618 [0.000] @@ -648,33 +651,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 4 0 0] -92.2235 [1.000] -92.2235 [1.000] -82.1611 [1.000] -82.1611 [1.000] -52.7924 [1.000] -[kpt 4 0 1] -52.7924 [1.000] -52.7857 [1.000] -52.7857 [1.000] -52.7774 [1.000] -52.7774 [1.000] -[kpt 4 0 2] -43.4318 [1.000] -43.4318 [1.000] -43.4227 [1.000] -43.4227 [1.000] -43.4053 [1.000] -[kpt 4 0 3] -43.4053 [1.000] -4.8355 [1.000] -4.8355 [1.000] -4.6840 [1.000] -4.6840 [1.000] -[kpt 4 0 4] 4.7567 [1.000] 4.7567 [1.000] 5.1746 [1.000] 5.1746 [1.000] 5.6554 [1.000] -[kpt 4 0 5] 5.6554 [1.000] 6.8079 [1.000] 6.8079 [1.000] 7.1563 [1.000] 7.1563 [1.000] -[kpt 4 0 6] 7.7226 [1.000] 7.7226 [1.000] 8.5123 [1.000] 8.5124 [1.000] 9.6989 [1.000] -[kpt 4 0 7] 9.6989 [1.000] 10.1842 [1.000] 10.1842 [1.000] 10.4645 [1.000] 10.4646 [1.000] -[kpt 4 0 8] 12.6369 [1.000] 12.6370 [1.000] 14.1250 [1.000] 14.1252 [1.000] 14.4101 [1.000] -[kpt 4 0 9] 14.4102 [1.000] 15.4928 [1.000] 15.4929 [1.000] 19.4966 [0.000] 19.4967 [0.000] -[kpt 4 0 10] 20.5511 [0.000] 20.5518 [0.000] 21.5777 [0.000] 21.5870 [0.000] 21.9257 [0.000] -[kpt 4 0 11] 21.9269 [0.000] +[kpt 4 0 0] -92.2235 [1.000] -92.2235 [1.000] -82.1611 [1.000] -82.1611 [1.000] -52.7923 [1.000] +[kpt 4 0 1] -52.7923 [1.000] -52.7855 [1.000] -52.7855 [1.000] -52.7773 [1.000] -52.7773 [1.000] +[kpt 4 0 2] -43.4317 [1.000] -43.4317 [1.000] -43.4226 [1.000] -43.4226 [1.000] -43.4052 [1.000] +[kpt 4 0 3] -43.4052 [1.000] -4.8355 [1.000] -4.8355 [1.000] -4.6839 [1.000] -4.6839 [1.000] +[kpt 4 0 4] 4.7569 [1.000] 4.7569 [1.000] 5.1749 [1.000] 5.1749 [1.000] 5.6555 [1.000] +[kpt 4 0 5] 5.6556 [1.000] 6.8082 [1.000] 6.8082 [1.000] 7.1567 [1.000] 7.1567 [1.000] +[kpt 4 0 6] 7.7226 [1.000] 7.7226 [1.000] 8.5124 [1.000] 8.5125 [1.000] 9.6991 [1.000] +[kpt 4 0 7] 9.6991 [1.000] 10.1843 [1.000] 10.1843 [1.000] 10.4646 [1.000] 10.4647 [1.000] +[kpt 4 0 8] 12.6372 [1.000] 12.6373 [1.000] 14.1252 [1.000] 14.1253 [1.000] 14.4103 [1.000] +[kpt 4 0 9] 14.4104 [1.000] 15.4928 [1.000] 15.4929 [1.000] 19.4972 [0.000] 19.4973 [0.000] +[kpt 4 0 10] 20.5516 [0.000] 20.5522 [0.000] 21.5777 [0.000] 21.5875 [0.000] 21.9258 [0.000] +[kpt 4 0 11] 21.9272 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 0 0] -92.2235 [1.000] -92.2235 [1.000] -82.1611 [1.000] -82.1611 [1.000] -52.7924 [1.000] -[kpt 4 0 1] -52.7924 [1.000] -52.7857 [1.000] -52.7857 [1.000] -52.7774 [1.000] -52.7774 [1.000] -[kpt 4 0 2] -43.4318 [1.000] -43.4318 [1.000] -43.4227 [1.000] -43.4227 [1.000] -43.4053 [1.000] -[kpt 4 0 3] -43.4053 [1.000] -4.8355 [1.000] -4.8355 [1.000] -4.6840 [1.000] -4.6840 [1.000] -[kpt 4 0 4] 4.7567 [1.000] 4.7567 [1.000] 5.1746 [1.000] 5.1746 [1.000] 5.6554 [1.000] -[kpt 4 0 5] 5.6554 [1.000] 6.8079 [1.000] 6.8079 [1.000] 7.1563 [1.000] 7.1563 [1.000] -[kpt 4 0 6] 7.7226 [1.000] 7.7226 [1.000] 8.5123 [1.000] 8.5124 [1.000] 9.6989 [1.000] -[kpt 4 0 7] 9.6989 [1.000] 10.1842 [1.000] 10.1842 [1.000] 10.4645 [1.000] 10.4646 [1.000] -[kpt 4 0 8] 12.6369 [1.000] 12.6370 [1.000] 14.1250 [1.000] 14.1251 [1.000] 14.4101 [1.000] -[kpt 4 0 9] 14.4102 [1.000] 15.4928 [1.000] 15.4929 [1.000] 19.4966 [0.000] 19.4966 [0.000] -[kpt 4 0 10] 20.5512 [0.000] 20.5518 [0.000] 21.5779 [0.000] 21.5879 [0.000] 21.9255 [0.000] -[kpt 4 0 11] 21.9271 [0.000] +[kpt 4 0 0] -92.2235 [1.000] -92.2235 [1.000] -82.1611 [1.000] -82.1611 [1.000] -52.7923 [1.000] +[kpt 4 0 1] -52.7923 [1.000] -52.7855 [1.000] -52.7855 [1.000] -52.7773 [1.000] -52.7773 [1.000] +[kpt 4 0 2] -43.4317 [1.000] -43.4317 [1.000] -43.4226 [1.000] -43.4226 [1.000] -43.4052 [1.000] +[kpt 4 0 3] -43.4052 [1.000] -4.8355 [1.000] -4.8355 [1.000] -4.6840 [1.000] -4.6839 [1.000] +[kpt 4 0 4] 4.7569 [1.000] 4.7569 [1.000] 5.1749 [1.000] 5.1749 [1.000] 5.6556 [1.000] +[kpt 4 0 5] 5.6556 [1.000] 6.8082 [1.000] 6.8082 [1.000] 7.1567 [1.000] 7.1567 [1.000] +[kpt 4 0 6] 7.7226 [1.000] 7.7226 [1.000] 8.5124 [1.000] 8.5124 [1.000] 9.6991 [1.000] +[kpt 4 0 7] 9.6991 [1.000] 10.1843 [1.000] 10.1843 [1.000] 10.4646 [1.000] 10.4647 [1.000] +[kpt 4 0 8] 12.6372 [1.000] 12.6373 [1.000] 14.1252 [1.000] 14.1253 [1.000] 14.4103 [1.000] +[kpt 4 0 9] 14.4104 [1.000] 15.4928 [1.000] 15.4929 [1.000] 19.4972 [0.000] 19.4972 [0.000] +[kpt 4 0 10] 20.5516 [0.000] 20.5522 [0.000] 21.5777 [0.000] 21.5880 [0.000] 21.9256 [0.000] +[kpt 4 0 11] 21.9270 [0.000] @@ -684,140 +687,140 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 5 0 0] -92.2278 [1.000] -92.2278 [1.000] -82.1658 [1.000] -82.1657 [1.000] -52.7927 [1.000] -[kpt 5 0 1] -52.7927 [1.000] -52.7837 [1.000] -52.7837 [1.000] -52.7775 [1.000] -52.7775 [1.000] -[kpt 5 0 2] -43.4305 [1.000] -43.4305 [1.000] -43.4205 [1.000] -43.4205 [1.000] -43.4050 [1.000] -[kpt 5 0 3] -43.4050 [1.000] -4.6410 [1.000] -4.6410 [1.000] -4.4987 [1.000] -4.4987 [1.000] -[kpt 5 0 4] 4.6066 [1.000] 4.6066 [1.000] 4.6469 [1.000] 4.6469 [1.000] 5.1230 [1.000] -[kpt 5 0 5] 5.1230 [1.000] 5.2383 [1.000] 5.2383 [1.000] 6.6215 [1.000] 6.6215 [1.000] -[kpt 5 0 6] 7.9391 [1.000] 7.9391 [1.000] 8.7620 [1.000] 8.7620 [1.000] 10.2941 [1.000] -[kpt 5 0 7] 10.2941 [1.000] 10.5145 [1.000] 10.5146 [1.000] 12.3115 [1.000] 12.3116 [1.000] -[kpt 5 0 8] 12.6637 [1.000] 12.6637 [1.000] 14.7231 [1.000] 14.7232 [1.000] 14.7452 [1.000] -[kpt 5 0 9] 14.7454 [1.000] 15.4988 [1.000] 15.4990 [1.000] 20.5527 [0.000] 20.5530 [0.000] -[kpt 5 0 10] 20.6170 [0.000] 20.6584 [0.000] 20.6999 [0.000] 20.6999 [0.000] 21.1137 [0.000] -[kpt 5 0 11] 21.1988 [0.000] +[kpt 5 0 0] -92.2278 [1.000] -92.2278 [1.000] -82.1657 [1.000] -82.1657 [1.000] -52.7926 [1.000] +[kpt 5 0 1] -52.7926 [1.000] -52.7836 [1.000] -52.7836 [1.000] -52.7774 [1.000] -52.7774 [1.000] +[kpt 5 0 2] -43.4304 [1.000] -43.4304 [1.000] -43.4204 [1.000] -43.4204 [1.000] -43.4049 [1.000] +[kpt 5 0 3] -43.4049 [1.000] -4.6410 [1.000] -4.6410 [1.000] -4.4987 [1.000] -4.4987 [1.000] +[kpt 5 0 4] 4.6068 [1.000] 4.6068 [1.000] 4.6470 [1.000] 4.6470 [1.000] 5.1233 [1.000] +[kpt 5 0 5] 5.1233 [1.000] 5.2385 [1.000] 5.2385 [1.000] 6.6217 [1.000] 6.6217 [1.000] +[kpt 5 0 6] 7.9393 [1.000] 7.9393 [1.000] 8.7621 [1.000] 8.7621 [1.000] 10.2942 [1.000] +[kpt 5 0 7] 10.2943 [1.000] 10.5146 [1.000] 10.5147 [1.000] 12.3118 [1.000] 12.3118 [1.000] +[kpt 5 0 8] 12.6639 [1.000] 12.6639 [1.000] 14.7233 [1.000] 14.7234 [1.000] 14.7454 [1.000] +[kpt 5 0 9] 14.7455 [1.000] 15.4987 [1.000] 15.4990 [1.000] 20.5531 [0.000] 20.5534 [0.000] +[kpt 5 0 10] 20.6174 [0.000] 20.6623 [0.000] 20.7005 [0.000] 20.7006 [0.000] 21.0906 [0.000] +[kpt 5 0 11] 21.2001 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 0 0] -92.2278 [1.000] -92.2278 [1.000] -82.1658 [1.000] -82.1657 [1.000] -52.7927 [1.000] -[kpt 5 0 1] -52.7927 [1.000] -52.7837 [1.000] -52.7837 [1.000] -52.7775 [1.000] -52.7775 [1.000] -[kpt 5 0 2] -43.4305 [1.000] -43.4305 [1.000] -43.4205 [1.000] -43.4205 [1.000] -43.4050 [1.000] -[kpt 5 0 3] -43.4050 [1.000] -4.6410 [1.000] -4.6410 [1.000] -4.4987 [1.000] -4.4987 [1.000] -[kpt 5 0 4] 4.6066 [1.000] 4.6066 [1.000] 4.6469 [1.000] 4.6469 [1.000] 5.1230 [1.000] -[kpt 5 0 5] 5.1230 [1.000] 5.2383 [1.000] 5.2383 [1.000] 6.6215 [1.000] 6.6215 [1.000] -[kpt 5 0 6] 7.9391 [1.000] 7.9391 [1.000] 8.7620 [1.000] 8.7620 [1.000] 10.2941 [1.000] -[kpt 5 0 7] 10.2941 [1.000] 10.5145 [1.000] 10.5146 [1.000] 12.3115 [1.000] 12.3116 [1.000] -[kpt 5 0 8] 12.6637 [1.000] 12.6637 [1.000] 14.7231 [1.000] 14.7232 [1.000] 14.7452 [1.000] -[kpt 5 0 9] 14.7454 [1.000] 15.4988 [1.000] 15.4990 [1.000] 20.5527 [0.000] 20.5530 [0.000] -[kpt 5 0 10] 20.6117 [0.000] 20.6590 [0.000] 20.6999 [0.000] 20.6999 [0.000] 21.1200 [0.000] -[kpt 5 0 11] 21.2026 [0.000] +[kpt 5 0 0] -92.2278 [1.000] -92.2278 [1.000] -82.1657 [1.000] -82.1657 [1.000] -52.7926 [1.000] +[kpt 5 0 1] -52.7926 [1.000] -52.7836 [1.000] -52.7836 [1.000] -52.7774 [1.000] -52.7774 [1.000] +[kpt 5 0 2] -43.4304 [1.000] -43.4304 [1.000] -43.4204 [1.000] -43.4204 [1.000] -43.4049 [1.000] +[kpt 5 0 3] -43.4049 [1.000] -4.6410 [1.000] -4.6410 [1.000] -4.4987 [1.000] -4.4987 [1.000] +[kpt 5 0 4] 4.6068 [1.000] 4.6068 [1.000] 4.6470 [1.000] 4.6470 [1.000] 5.1233 [1.000] +[kpt 5 0 5] 5.1233 [1.000] 5.2385 [1.000] 5.2385 [1.000] 6.6217 [1.000] 6.6217 [1.000] +[kpt 5 0 6] 7.9393 [1.000] 7.9393 [1.000] 8.7621 [1.000] 8.7621 [1.000] 10.2942 [1.000] +[kpt 5 0 7] 10.2943 [1.000] 10.5146 [1.000] 10.5147 [1.000] 12.3118 [1.000] 12.3118 [1.000] +[kpt 5 0 8] 12.6639 [1.000] 12.6639 [1.000] 14.7233 [1.000] 14.7234 [1.000] 14.7454 [1.000] +[kpt 5 0 9] 14.7455 [1.000] 15.4987 [1.000] 15.4990 [1.000] 20.5531 [0.000] 20.5534 [0.000] +[kpt 5 0 10] 20.6108 [0.000] 20.6619 [0.000] 20.7005 [0.000] 20.7006 [0.000] 21.0922 [0.000] +[kpt 5 0 11] 21.2008 [0.000] Total charge in supercell = 96.00000000 - quench: [md: 0/100 scf: 0/100 step time: 3.76 scf time: 4.14 secs RMS[dV]: ******** RMS[+U_occ]: 1.45e-02] + quench: [md: 0/100 scf: 0/100 step time: 3.86 scf time: 4.25 secs RMS[dV]: ******** RMS[+U_occ]: 1.45e-02] -average potential = 1.43e-15 +average potential = -4.33e-15 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 15.55385650 eV -@@ EIGENVALUE SUM = -50.501639 Ha +FERMI ENERGY = 15.55381025 eV +@@ EIGENVALUE SUM = -50.502603 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -174.659505 Ha -@@ VXC = -97.460353 Ha -@@ EXC = -74.081604 Ha -@@ HUBBARD ENERGY = 0.128697 Ha -@@ TOTAL ENERGY = -676.804408 Ha +@@ ELECTROSTATIC = -174.658258 Ha +@@ VXC = -97.460184 Ha +@@ EXC = -74.081476 Ha +@@ HUBBARD ENERGY = 0.128687 Ha +@@ TOTAL ENERGY = -676.803884 Ha @@ estimated error = 6.89e-01 Ha @@ TOTAL MAGNETIZATION = 0.00000000 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 28.53280105 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 28.53285504 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 1/100 step time: 2.43 scf time: 6.58 secs RMS[dV]: 9.62e-02 RMS[+U_occ]: 2.71e-02] + quench: [md: 0/100 scf: 1/100 step time: 2.55 scf time: 6.81 secs RMS[dV]: 9.62e-02 RMS[+U_occ]: 2.70e-02] -average potential = 9.64e-16 +average potential = 2.32e-15 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 2 steps -FERMI ENERGY = 15.53152665 eV -@@ EIGENVALUE SUM = -50.653862 Ha +FERMI ENERGY = 15.53146756 eV +@@ EIGENVALUE SUM = -50.654438 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -175.032272 Ha -@@ VXC = -96.769787 Ha -@@ EXC = -73.585054 Ha +@@ ELECTROSTATIC = -175.031106 Ha +@@ VXC = -96.769735 Ha +@@ EXC = -73.585009 Ha @@ HUBBARD ENERGY = 0.138299 Ha -@@ TOTAL ENERGY = -677.283805 Ha +@@ TOTAL ENERGY = -677.283227 Ha @@ estimated error = 1.01e-01 Ha @@ TOTAL MAGNETIZATION = 0.00000000 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 22.60018614 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 22.60158527 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 2/100 step time: 2.13 scf time: 8.70 secs RMS[dV]: 2.97e-02 RMS[+U_occ]: 4.50e-03] + quench: [md: 0/100 scf: 2/100 step time: 2.11 scf time: 8.92 secs RMS[dV]: 2.97e-02 RMS[+U_occ]: 4.50e-03] -average potential = 6.80e-16 +average potential = 5.48e-15 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 15.43586890 eV -@@ EIGENVALUE SUM = -49.330788 Ha +FERMI ENERGY = 15.43584387 eV +@@ EIGENVALUE SUM = -49.328749 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -176.609944 Ha -@@ VXC = -96.102752 Ha -@@ EXC = -73.110046 Ha -@@ HUBBARD ENERGY = 0.150682 Ha -@@ TOTAL ENERGY = -677.715013 Ha +@@ ELECTROSTATIC = -176.611514 Ha +@@ VXC = -96.102662 Ha +@@ EXC = -73.109984 Ha +@@ HUBBARD ENERGY = 0.150658 Ha +@@ TOTAL ENERGY = -677.714579 Ha @@ estimated error = 3.05e-02 Ha @@ TOTAL MAGNETIZATION = 0.00000000 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 11.30042608 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 11.29649111 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 3/100 step time: 2.43 scf time: 11.14 secs RMS[dV]: 1.96e-02 RMS[+U_occ]: 4.40e-03] + quench: [md: 0/100 scf: 3/100 step time: 2.73 scf time: 11.65 secs RMS[dV]: 1.96e-02 RMS[+U_occ]: 4.39e-03] -average potential = 7.16e-16 +average potential = 1.81e-15 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 2 steps -FERMI ENERGY = 15.41135615 eV -@@ EIGENVALUE SUM = -49.430705 Ha +FERMI ENERGY = 15.41149978 eV +@@ EIGENVALUE SUM = -49.429224 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -176.515392 Ha -@@ VXC = -96.070043 Ha -@@ EXC = -73.085823 Ha -@@ HUBBARD ENERGY = 0.154473 Ha -@@ TOTAL ENERGY = -677.718639 Ha -@@ estimated error = 1.41e-03 Ha +@@ ELECTROSTATIC = -176.516393 Ha +@@ VXC = -96.070151 Ha +@@ EXC = -73.085904 Ha +@@ HUBBARD ENERGY = 0.154453 Ha +@@ TOTAL ENERGY = -677.718153 Ha +@@ estimated error = 1.42e-03 Ha @@ TOTAL MAGNETIZATION = 0.00000000 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 10.98522788 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 10.98530929 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 4/100 step time: 2.08 scf time: 13.22 secs RMS[dV]: 3.03e-03 RMS[+U_occ]: 1.29e-03] + quench: [md: 0/100 scf: 4/100 step time: 2.20 scf time: 13.86 secs RMS[dV]: 3.05e-03 RMS[+U_occ]: 1.29e-03] -average potential = 2.48e-15 +average potential = -2.00e-15 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 15.33392900 eV -@@ EIGENVALUE SUM = -49.535870 Ha +FERMI ENERGY = 15.33465278 eV +@@ EIGENVALUE SUM = -49.535402 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -176.396791 Ha -@@ VXC = -95.964162 Ha -@@ EXC = -73.007850 Ha -@@ HUBBARD ENERGY = 0.155502 Ha -@@ TOTAL ENERGY = -677.730670 Ha -@@ estimated error = 8.39e-04 Ha +@@ ELECTROSTATIC = -176.396871 Ha +@@ VXC = -95.964986 Ha +@@ EXC = -73.008453 Ha +@@ HUBBARD ENERGY = 0.155496 Ha +@@ TOTAL ENERGY = -677.730082 Ha +@@ estimated error = 8.43e-04 Ha @@ TOTAL MAGNETIZATION = 0.00000000 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 9.56510658 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 9.58013055 Bohr mag/cell Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 4 files = 12.8 Mb -WriteData: writing took 0.1 seconds, writing speed 92.067 Mbps +WriteData: total size of each of the 4 files = 12.7 Mb +WriteData: writing took 0.1 seconds, writing speed 93.060 Mbps WriteRestart: writing took 0.1 seconds @@ -826,33 +829,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 5 0] -89.2645 [1.000] -89.2616 [1.000] -87.2929 [1.000] -87.2923 [1.000] -50.2180 [1.000] -[kpt 0 5 1] -50.2180 [1.000] -50.2139 [1.000] -50.2114 [1.000] -50.2040 [1.000] -50.2040 [1.000] -[kpt 0 5 2] -47.9860 [1.000] -47.9860 [1.000] -47.9817 [1.000] -47.9792 [1.000] -47.9705 [1.000] -[kpt 0 5 3] -47.9705 [1.000] -4.2119 [1.000] -3.2266 [1.000] -2.8646 [1.000] -2.4849 [1.000] -[kpt 0 5 4] 7.6854 [1.000] 7.8302 [1.000] 7.8302 [1.000] 8.1457 [1.000] 8.6307 [1.000] -[kpt 0 5 5] 8.6908 [1.000] 8.7064 [1.000] 8.7064 [1.000] 8.7119 [1.000] 8.7470 [1.000] -[kpt 0 5 6] 8.7470 [1.000] 9.1607 [1.000] 9.4674 [1.000] 9.5446 [1.000] 10.5454 [1.000] -[kpt 0 5 7] 10.5454 [1.000] 10.7050 [1.000] 10.7050 [1.000] 11.1397 [1.000] 11.5053 [1.000] -[kpt 0 5 8] 11.5424 [1.000] 11.5424 [1.000] 11.5591 [1.000] 11.5591 [1.000] 11.5986 [1.000] -[kpt 0 5 9] 12.9760 [1.000] 12.9852 [1.000] 12.9852 [1.000] 15.9853 [0.000] 16.2798 [0.000] -[kpt 0 5 10] 16.3019 [0.000] 16.5728 [0.000] 17.1155 [0.000] 21.0513 [0.000] 21.3862 [0.000] -[kpt 0 5 11] 21.6921 [0.000] +[kpt 0 5 0] -89.2661 [1.000] -89.2632 [1.000] -87.2910 [1.000] -87.2905 [1.000] -50.2197 [1.000] +[kpt 0 5 1] -50.2197 [1.000] -50.2156 [1.000] -50.2131 [1.000] -50.2056 [1.000] -50.2056 [1.000] +[kpt 0 5 2] -47.9845 [1.000] -47.9845 [1.000] -47.9802 [1.000] -47.9776 [1.000] -47.9690 [1.000] +[kpt 0 5 3] -47.9690 [1.000] -4.2111 [1.000] -3.2258 [1.000] -2.8637 [1.000] -2.4838 [1.000] +[kpt 0 5 4] 7.6841 [1.000] 7.8293 [1.000] 7.8293 [1.000] 8.1445 [1.000] 8.6296 [1.000] +[kpt 0 5 5] 8.6898 [1.000] 8.7070 [1.000] 8.7070 [1.000] 8.7125 [1.000] 8.7457 [1.000] +[kpt 0 5 6] 8.7457 [1.000] 9.1598 [1.000] 9.4683 [1.000] 9.5430 [1.000] 10.5458 [1.000] +[kpt 0 5 7] 10.5458 [1.000] 10.7058 [1.000] 10.7058 [1.000] 11.1409 [1.000] 11.5063 [1.000] +[kpt 0 5 8] 11.5433 [1.000] 11.5433 [1.000] 11.5600 [1.000] 11.5600 [1.000] 11.5996 [1.000] +[kpt 0 5 9] 12.9772 [1.000] 12.9864 [1.000] 12.9864 [1.000] 15.9869 [0.000] 16.2815 [0.000] +[kpt 0 5 10] 16.3035 [0.000] 16.5745 [0.000] 17.1157 [0.000] 21.0504 [0.000] 21.3862 [0.000] +[kpt 0 5 11] 21.6928 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 5 0] -89.2648 [1.000] -89.2621 [1.000] -87.2927 [1.000] -87.2917 [1.000] -50.2184 [1.000] -[kpt 0 5 1] -50.2184 [1.000] -50.2142 [1.000] -50.2118 [1.000] -50.2043 [1.000] -50.2043 [1.000] -[kpt 0 5 2] -47.9856 [1.000] -47.9856 [1.000] -47.9814 [1.000] -47.9788 [1.000] -47.9702 [1.000] -[kpt 0 5 3] -47.9702 [1.000] -4.2119 [1.000] -3.2264 [1.000] -2.8647 [1.000] -2.4852 [1.000] -[kpt 0 5 4] 7.6852 [1.000] 7.8301 [1.000] 7.8301 [1.000] 8.1454 [1.000] 8.6304 [1.000] -[kpt 0 5 5] 8.6905 [1.000] 8.7064 [1.000] 8.7064 [1.000] 8.7118 [1.000] 8.7468 [1.000] -[kpt 0 5 6] 8.7468 [1.000] 9.1605 [1.000] 9.4676 [1.000] 9.5443 [1.000] 10.5455 [1.000] -[kpt 0 5 7] 10.5455 [1.000] 10.7052 [1.000] 10.7052 [1.000] 11.1400 [1.000] 11.5050 [1.000] -[kpt 0 5 8] 11.5424 [1.000] 11.5424 [1.000] 11.5590 [1.000] 11.5590 [1.000] 11.5989 [1.000] -[kpt 0 5 9] 12.9760 [1.000] 12.9851 [1.000] 12.9851 [1.000] 15.9854 [0.000] 16.2801 [0.000] -[kpt 0 5 10] 16.3022 [0.000] 16.5729 [0.000] 17.1155 [0.000] 21.0511 [0.000] 21.3863 [0.000] -[kpt 0 5 11] 21.6923 [0.000] +[kpt 0 5 0] -89.2665 [1.000] -89.2637 [1.000] -87.2909 [1.000] -87.2898 [1.000] -50.2200 [1.000] +[kpt 0 5 1] -50.2200 [1.000] -50.2159 [1.000] -50.2135 [1.000] -50.2060 [1.000] -50.2060 [1.000] +[kpt 0 5 2] -47.9841 [1.000] -47.9841 [1.000] -47.9799 [1.000] -47.9773 [1.000] -47.9687 [1.000] +[kpt 0 5 3] -47.9687 [1.000] -4.2111 [1.000] -3.2255 [1.000] -2.8637 [1.000] -2.4842 [1.000] +[kpt 0 5 4] 7.6839 [1.000] 7.8292 [1.000] 7.8292 [1.000] 8.1443 [1.000] 8.6294 [1.000] +[kpt 0 5 5] 8.6896 [1.000] 8.7070 [1.000] 8.7070 [1.000] 8.7125 [1.000] 8.7455 [1.000] +[kpt 0 5 6] 8.7455 [1.000] 9.1596 [1.000] 9.4684 [1.000] 9.5427 [1.000] 10.5459 [1.000] +[kpt 0 5 7] 10.5459 [1.000] 10.7060 [1.000] 10.7060 [1.000] 11.1412 [1.000] 11.5059 [1.000] +[kpt 0 5 8] 11.5434 [1.000] 11.5434 [1.000] 11.5600 [1.000] 11.5600 [1.000] 11.5999 [1.000] +[kpt 0 5 9] 12.9772 [1.000] 12.9863 [1.000] 12.9863 [1.000] 15.9871 [0.000] 16.2817 [0.000] +[kpt 0 5 10] 16.3038 [0.000] 16.5746 [0.000] 17.1157 [0.000] 21.0503 [0.000] 21.3863 [0.000] +[kpt 0 5 11] 21.6930 [0.000] @@ -862,33 +865,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 5 0] -89.2654 [1.000] -89.2627 [1.000] -87.2919 [1.000] -87.2903 [1.000] -50.2198 [1.000] -[kpt 1 5 1] -50.2198 [1.000] -50.2138 [1.000] -50.2104 [1.000] -50.2044 [1.000] -50.2044 [1.000] -[kpt 1 5 2] -47.9879 [1.000] -47.9879 [1.000] -47.9818 [1.000] -47.9811 [1.000] -47.9710 [1.000] -[kpt 1 5 3] -47.9710 [1.000] -3.6406 [1.000] -3.1920 [1.000] -3.1829 [1.000] -2.1131 [1.000] -[kpt 1 5 4] 6.6061 [1.000] 6.8590 [1.000] 7.5340 [1.000] 7.5340 [1.000] 7.8585 [1.000] -[kpt 1 5 5] 8.1444 [1.000] 8.2497 [1.000] 8.2497 [1.000] 8.6628 [1.000] 8.6628 [1.000] -[kpt 1 5 6] 9.1685 [1.000] 9.2840 [1.000] 9.5441 [1.000] 9.7623 [1.000] 9.9070 [1.000] -[kpt 1 5 7] 9.9070 [1.000] 10.5624 [1.000] 11.1393 [1.000] 11.2897 [1.000] 11.2897 [1.000] -[kpt 1 5 8] 11.7902 [1.000] 11.7902 [1.000] 12.0139 [1.000] 12.6201 [1.000] 12.8034 [1.000] -[kpt 1 5 9] 12.8034 [1.000] 12.8641 [1.000] 12.8641 [1.000] 15.9824 [0.000] 16.5676 [0.000] -[kpt 1 5 10] 16.7319 [0.000] 17.0345 [0.000] 20.8211 [0.000] 21.3200 [0.000] 23.5569 [0.000] -[kpt 1 5 11] 24.1985 [0.000] +[kpt 1 5 0] -89.2670 [1.000] -89.2643 [1.000] -87.2901 [1.000] -87.2885 [1.000] -50.2214 [1.000] +[kpt 1 5 1] -50.2214 [1.000] -50.2155 [1.000] -50.2120 [1.000] -50.2060 [1.000] -50.2060 [1.000] +[kpt 1 5 2] -47.9863 [1.000] -47.9863 [1.000] -47.9803 [1.000] -47.9796 [1.000] -47.9695 [1.000] +[kpt 1 5 3] -47.9695 [1.000] -3.6398 [1.000] -3.1909 [1.000] -3.1821 [1.000] -2.1120 [1.000] +[kpt 1 5 4] 6.6055 [1.000] 6.8583 [1.000] 7.5332 [1.000] 7.5332 [1.000] 7.8570 [1.000] +[kpt 1 5 5] 8.1432 [1.000] 8.2504 [1.000] 8.2504 [1.000] 8.6614 [1.000] 8.6614 [1.000] +[kpt 1 5 6] 9.1676 [1.000] 9.2851 [1.000] 9.5424 [1.000] 9.7632 [1.000] 9.9080 [1.000] +[kpt 1 5 7] 9.9080 [1.000] 10.5633 [1.000] 11.1405 [1.000] 11.2900 [1.000] 11.2900 [1.000] +[kpt 1 5 8] 11.7912 [1.000] 11.7912 [1.000] 12.0141 [1.000] 12.6203 [1.000] 12.8043 [1.000] +[kpt 1 5 9] 12.8043 [1.000] 12.8652 [1.000] 12.8652 [1.000] 15.9840 [0.000] 16.5693 [0.000] +[kpt 1 5 10] 16.7334 [0.000] 17.0361 [0.000] 20.8213 [0.000] 21.3211 [0.000] 23.5565 [0.000] +[kpt 1 5 11] 24.1994 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 5 0] -89.2657 [1.000] -89.2632 [1.000] -87.2916 [1.000] -87.2898 [1.000] -50.2201 [1.000] -[kpt 1 5 1] -50.2201 [1.000] -50.2141 [1.000] -50.2107 [1.000] -50.2047 [1.000] -50.2047 [1.000] -[kpt 1 5 2] -47.9875 [1.000] -47.9875 [1.000] -47.9816 [1.000] -47.9806 [1.000] -47.9707 [1.000] -[kpt 1 5 3] -47.9707 [1.000] -3.6403 [1.000] -3.1923 [1.000] -3.1827 [1.000] -2.1135 [1.000] -[kpt 1 5 4] 6.6059 [1.000] 6.8587 [1.000] 7.5338 [1.000] 7.5338 [1.000] 7.8583 [1.000] -[kpt 1 5 5] 8.1441 [1.000] 8.2499 [1.000] 8.2499 [1.000] 8.6625 [1.000] 8.6625 [1.000] -[kpt 1 5 6] 9.1683 [1.000] 9.2843 [1.000] 9.5438 [1.000] 9.7626 [1.000] 9.9073 [1.000] -[kpt 1 5 7] 9.9073 [1.000] 10.5627 [1.000] 11.1396 [1.000] 11.2894 [1.000] 11.2894 [1.000] -[kpt 1 5 8] 11.7905 [1.000] 11.7905 [1.000] 12.0137 [1.000] 12.6198 [1.000] 12.8030 [1.000] -[kpt 1 5 9] 12.8030 [1.000] 12.8644 [1.000] 12.8644 [1.000] 15.9825 [0.000] 16.5678 [0.000] -[kpt 1 5 10] 16.7321 [0.000] 17.0348 [0.000] 20.8209 [0.000] 21.3202 [0.000] 23.5567 [0.000] -[kpt 1 5 11] 24.1987 [0.000] +[kpt 1 5 0] -89.2674 [1.000] -89.2648 [1.000] -87.2898 [1.000] -87.2879 [1.000] -50.2218 [1.000] +[kpt 1 5 1] -50.2218 [1.000] -50.2158 [1.000] -50.2125 [1.000] -50.2064 [1.000] -50.2064 [1.000] +[kpt 1 5 2] -47.9860 [1.000] -47.9860 [1.000] -47.9802 [1.000] -47.9791 [1.000] -47.9692 [1.000] +[kpt 1 5 3] -47.9692 [1.000] -3.6395 [1.000] -3.1912 [1.000] -3.1818 [1.000] -2.1124 [1.000] +[kpt 1 5 4] 6.6053 [1.000] 6.8580 [1.000] 7.5330 [1.000] 7.5330 [1.000] 7.8568 [1.000] +[kpt 1 5 5] 8.1429 [1.000] 8.2506 [1.000] 8.2506 [1.000] 8.6612 [1.000] 8.6612 [1.000] +[kpt 1 5 6] 9.1674 [1.000] 9.2853 [1.000] 9.5422 [1.000] 9.7634 [1.000] 9.9082 [1.000] +[kpt 1 5 7] 9.9082 [1.000] 10.5637 [1.000] 11.1408 [1.000] 11.2897 [1.000] 11.2897 [1.000] +[kpt 1 5 8] 11.7914 [1.000] 11.7914 [1.000] 12.0138 [1.000] 12.6200 [1.000] 12.8039 [1.000] +[kpt 1 5 9] 12.8039 [1.000] 12.8654 [1.000] 12.8654 [1.000] 15.9842 [0.000] 16.5695 [0.000] +[kpt 1 5 10] 16.7336 [0.000] 17.0364 [0.000] 20.8212 [0.000] 21.3213 [0.000] 23.5563 [0.000] +[kpt 1 5 11] 24.1996 [0.000] @@ -898,33 +901,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 2 5 0] -89.2632 [1.000] -89.2623 [1.000] -87.2924 [1.000] -87.2924 [1.000] -50.2141 [1.000] -[kpt 2 5 1] -50.2135 [1.000] -50.2124 [1.000] -50.2118 [1.000] -50.2114 [1.000] -50.2108 [1.000] -[kpt 2 5 2] -47.9816 [1.000] -47.9816 [1.000] -47.9794 [1.000] -47.9794 [1.000] -47.9785 [1.000] -[kpt 2 5 3] -47.9785 [1.000] -3.4213 [1.000] -3.4213 [1.000] -2.6603 [1.000] -2.6601 [1.000] -[kpt 2 5 4] 6.7023 [1.000] 6.7026 [1.000] 7.7400 [1.000] 7.7402 [1.000] 7.7613 [1.000] -[kpt 2 5 5] 7.7615 [1.000] 8.2995 [1.000] 8.2998 [1.000] 8.6511 [1.000] 8.6516 [1.000] -[kpt 2 5 6] 9.3833 [1.000] 9.3834 [1.000] 9.4349 [1.000] 9.4350 [1.000] 10.1997 [1.000] -[kpt 2 5 7] 10.1998 [1.000] 10.6083 [1.000] 10.6084 [1.000] 11.5051 [1.000] 11.5052 [1.000] -[kpt 2 5 8] 11.5650 [1.000] 11.5650 [1.000] 12.3180 [1.000] 12.3182 [1.000] 12.8400 [1.000] -[kpt 2 5 9] 12.8400 [1.000] 12.8739 [1.000] 12.8740 [1.000] 16.2943 [0.000] 16.2945 [0.000] -[kpt 2 5 10] 16.8721 [0.000] 16.8721 [0.000] 21.0523 [0.000] 21.0524 [0.000] 23.8992 [0.000] -[kpt 2 5 11] 23.8999 [0.000] +[kpt 2 5 0] -89.2648 [1.000] -89.2638 [1.000] -87.2906 [1.000] -87.2906 [1.000] -50.2158 [1.000] +[kpt 2 5 1] -50.2151 [1.000] -50.2142 [1.000] -50.2134 [1.000] -50.2132 [1.000] -50.2124 [1.000] +[kpt 2 5 2] -47.9801 [1.000] -47.9801 [1.000] -47.9779 [1.000] -47.9779 [1.000] -47.9770 [1.000] +[kpt 2 5 3] -47.9770 [1.000] -3.4205 [1.000] -3.4203 [1.000] -2.6593 [1.000] -2.6591 [1.000] +[kpt 2 5 4] 6.7016 [1.000] 6.7019 [1.000] 7.7393 [1.000] 7.7396 [1.000] 7.7606 [1.000] +[kpt 2 5 5] 7.7609 [1.000] 8.2984 [1.000] 8.2988 [1.000] 8.6501 [1.000] 8.6506 [1.000] +[kpt 2 5 6] 9.3834 [1.000] 9.3837 [1.000] 9.4352 [1.000] 9.4354 [1.000] 10.2007 [1.000] +[kpt 2 5 7] 10.2010 [1.000] 10.6089 [1.000] 10.6090 [1.000] 11.5056 [1.000] 11.5057 [1.000] +[kpt 2 5 8] 11.5656 [1.000] 11.5657 [1.000] 12.3181 [1.000] 12.3183 [1.000] 12.8409 [1.000] +[kpt 2 5 9] 12.8411 [1.000] 12.8749 [1.000] 12.8751 [1.000] 16.2959 [0.000] 16.2961 [0.000] +[kpt 2 5 10] 16.8736 [0.000] 16.8737 [0.000] 21.0528 [0.000] 21.0529 [0.000] 23.8995 [0.000] +[kpt 2 5 11] 23.9002 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 5 0] -89.2631 [1.000] -89.2631 [1.000] -87.2924 [1.000] -87.2916 [1.000] -50.2141 [1.000] -[kpt 2 5 1] -50.2141 [1.000] -50.2125 [1.000] -50.2124 [1.000] -50.2115 [1.000] -50.2115 [1.000] -[kpt 2 5 2] -47.9816 [1.000] -47.9809 [1.000] -47.9794 [1.000] -47.9787 [1.000] -47.9785 [1.000] -[kpt 2 5 3] -47.9778 [1.000] -3.4213 [1.000] -3.4213 [1.000] -2.6603 [1.000] -2.6603 [1.000] -[kpt 2 5 4] 6.7023 [1.000] 6.7024 [1.000] 7.7400 [1.000] 7.7400 [1.000] 7.7613 [1.000] -[kpt 2 5 5] 7.7613 [1.000] 8.2994 [1.000] 8.2995 [1.000] 8.6511 [1.000] 8.6511 [1.000] -[kpt 2 5 6] 9.3832 [1.000] 9.3834 [1.000] 9.4348 [1.000] 9.4350 [1.000] 10.1996 [1.000] -[kpt 2 5 7] 10.1996 [1.000] 10.6083 [1.000] 10.6087 [1.000] 11.5052 [1.000] 11.5053 [1.000] -[kpt 2 5 8] 11.5651 [1.000] 11.5652 [1.000] 12.3181 [1.000] 12.3181 [1.000] 12.8399 [1.000] -[kpt 2 5 9] 12.8400 [1.000] 12.8738 [1.000] 12.8739 [1.000] 16.2945 [0.000] 16.2947 [0.000] -[kpt 2 5 10] 16.8722 [0.000] 16.8724 [0.000] 21.0523 [0.000] 21.0523 [0.000] 23.8992 [0.000] -[kpt 2 5 11] 23.8998 [0.000] +[kpt 2 5 0] -89.2648 [1.000] -89.2648 [1.000] -87.2907 [1.000] -87.2897 [1.000] -50.2158 [1.000] +[kpt 2 5 1] -50.2158 [1.000] -50.2142 [1.000] -50.2141 [1.000] -50.2132 [1.000] -50.2132 [1.000] +[kpt 2 5 2] -47.9802 [1.000] -47.9794 [1.000] -47.9780 [1.000] -47.9771 [1.000] -47.9771 [1.000] +[kpt 2 5 3] -47.9762 [1.000] -3.4205 [1.000] -3.4202 [1.000] -2.6594 [1.000] -2.6592 [1.000] +[kpt 2 5 4] 6.7016 [1.000] 6.7017 [1.000] 7.7393 [1.000] 7.7394 [1.000] 7.7606 [1.000] +[kpt 2 5 5] 7.7607 [1.000] 8.2984 [1.000] 8.2984 [1.000] 8.6501 [1.000] 8.6501 [1.000] +[kpt 2 5 6] 9.3834 [1.000] 9.3836 [1.000] 9.4352 [1.000] 9.4354 [1.000] 10.2006 [1.000] +[kpt 2 5 7] 10.2006 [1.000] 10.6088 [1.000] 10.6093 [1.000] 11.5056 [1.000] 11.5060 [1.000] +[kpt 2 5 8] 11.5656 [1.000] 11.5660 [1.000] 12.3181 [1.000] 12.3184 [1.000] 12.8408 [1.000] +[kpt 2 5 9] 12.8411 [1.000] 12.8748 [1.000] 12.8751 [1.000] 16.2961 [0.000] 16.2965 [0.000] +[kpt 2 5 10] 16.8736 [0.000] 16.8740 [0.000] 21.0528 [0.000] 21.0530 [0.000] 23.8996 [0.000] +[kpt 2 5 11] 23.9002 [0.000] @@ -934,33 +937,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 3 5 0] -89.2660 [1.000] -89.2652 [1.000] -87.2939 [1.000] -87.2939 [1.000] -50.2133 [1.000] -[kpt 3 5 1] -50.2128 [1.000] -50.2126 [1.000] -50.2122 [1.000] -50.2119 [1.000] -50.2113 [1.000] -[kpt 3 5 2] -47.9811 [1.000] -47.9811 [1.000] -47.9804 [1.000] -47.9803 [1.000] -47.9781 [1.000] -[kpt 3 5 3] -47.9781 [1.000] -3.0802 [1.000] -3.0802 [1.000] -2.6435 [1.000] -2.6433 [1.000] -[kpt 3 5 4] 6.4900 [1.000] 6.4902 [1.000] 6.5490 [1.000] 6.5494 [1.000] 7.2030 [1.000] -[kpt 3 5 5] 7.2032 [1.000] 7.7626 [1.000] 7.7628 [1.000] 7.8356 [1.000] 7.8359 [1.000] -[kpt 3 5 6] 9.5757 [1.000] 9.5760 [1.000] 9.8994 [1.000] 9.8995 [1.000] 9.9289 [1.000] -[kpt 3 5 7] 9.9291 [1.000] 10.9784 [1.000] 10.9786 [1.000] 11.3967 [1.000] 11.3968 [1.000] -[kpt 3 5 8] 12.1513 [1.000] 12.1514 [1.000] 12.5569 [1.000] 12.5569 [1.000] 12.7256 [1.000] -[kpt 3 5 9] 12.7257 [1.000] 14.6588 [1.000] 14.6590 [1.000] 16.5079 [0.000] 16.5080 [0.000] -[kpt 3 5 10] 18.0914 [0.000] 18.0915 [0.000] 22.4922 [0.000] 22.4928 [0.000] 22.6903 [0.000] -[kpt 3 5 11] 22.6906 [0.000] +[kpt 3 5 0] -89.2676 [1.000] -89.2667 [1.000] -87.2921 [1.000] -87.2921 [1.000] -50.2150 [1.000] +[kpt 3 5 1] -50.2145 [1.000] -50.2142 [1.000] -50.2138 [1.000] -50.2137 [1.000] -50.2129 [1.000] +[kpt 3 5 2] -47.9796 [1.000] -47.9796 [1.000] -47.9788 [1.000] -47.9788 [1.000] -47.9766 [1.000] +[kpt 3 5 3] -47.9766 [1.000] -3.0794 [1.000] -3.0793 [1.000] -2.6425 [1.000] -2.6421 [1.000] +[kpt 3 5 4] 6.4897 [1.000] 6.4899 [1.000] 6.5482 [1.000] 6.5486 [1.000] 7.2025 [1.000] +[kpt 3 5 5] 7.2027 [1.000] 7.7618 [1.000] 7.7622 [1.000] 7.8350 [1.000] 7.8353 [1.000] +[kpt 3 5 6] 9.5755 [1.000] 9.5758 [1.000] 9.8995 [1.000] 9.8997 [1.000] 9.9292 [1.000] +[kpt 3 5 7] 9.9293 [1.000] 10.9781 [1.000] 10.9783 [1.000] 11.3978 [1.000] 11.3980 [1.000] +[kpt 3 5 8] 12.1521 [1.000] 12.1521 [1.000] 12.5576 [1.000] 12.5577 [1.000] 12.7265 [1.000] +[kpt 3 5 9] 12.7267 [1.000] 14.6596 [1.000] 14.6596 [1.000] 16.5094 [0.000] 16.5096 [0.000] +[kpt 3 5 10] 18.0929 [0.000] 18.0931 [0.000] 22.4928 [0.000] 22.4933 [0.000] 22.6908 [0.000] +[kpt 3 5 11] 22.6912 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 5 0] -89.2660 [1.000] -89.2660 [1.000] -87.2939 [1.000] -87.2931 [1.000] -50.2133 [1.000] -[kpt 3 5 1] -50.2133 [1.000] -50.2128 [1.000] -50.2128 [1.000] -50.2120 [1.000] -50.2119 [1.000] -[kpt 3 5 2] -47.9811 [1.000] -47.9804 [1.000] -47.9803 [1.000] -47.9797 [1.000] -47.9781 [1.000] -[kpt 3 5 3] -47.9774 [1.000] -3.0800 [1.000] -3.0799 [1.000] -2.6437 [1.000] -2.6437 [1.000] -[kpt 3 5 4] 6.4900 [1.000] 6.4900 [1.000] 6.5489 [1.000] 6.5490 [1.000] 7.2029 [1.000] -[kpt 3 5 5] 7.2030 [1.000] 7.7626 [1.000] 7.7627 [1.000] 7.8356 [1.000] 7.8356 [1.000] -[kpt 3 5 6] 9.5757 [1.000] 9.5758 [1.000] 9.8994 [1.000] 9.8997 [1.000] 9.9289 [1.000] -[kpt 3 5 7] 9.9292 [1.000] 10.9784 [1.000] 10.9784 [1.000] 11.3968 [1.000] 11.3968 [1.000] -[kpt 3 5 8] 12.1513 [1.000] 12.1516 [1.000] 12.5570 [1.000] 12.5572 [1.000] 12.7254 [1.000] -[kpt 3 5 9] 12.7255 [1.000] 14.6588 [1.000] 14.6588 [1.000] 16.5080 [0.000] 16.5082 [0.000] -[kpt 3 5 10] 18.0915 [0.000] 18.0917 [0.000] 22.4923 [0.000] 22.4927 [0.000] 22.6902 [0.000] -[kpt 3 5 11] 22.6906 [0.000] +[kpt 3 5 0] -89.2676 [1.000] -89.2676 [1.000] -87.2922 [1.000] -87.2912 [1.000] -50.2150 [1.000] +[kpt 3 5 1] -50.2150 [1.000] -50.2146 [1.000] -50.2146 [1.000] -50.2137 [1.000] -50.2137 [1.000] +[kpt 3 5 2] -47.9797 [1.000] -47.9789 [1.000] -47.9789 [1.000] -47.9781 [1.000] -47.9767 [1.000] +[kpt 3 5 3] -47.9758 [1.000] -3.0793 [1.000] -3.0788 [1.000] -2.6426 [1.000] -2.6426 [1.000] +[kpt 3 5 4] 6.4898 [1.000] 6.4898 [1.000] 6.5482 [1.000] 6.5482 [1.000] 7.2025 [1.000] +[kpt 3 5 5] 7.2026 [1.000] 7.7619 [1.000] 7.7620 [1.000] 7.8349 [1.000] 7.8350 [1.000] +[kpt 3 5 6] 9.5755 [1.000] 9.5757 [1.000] 9.8995 [1.000] 9.8998 [1.000] 9.9291 [1.000] +[kpt 3 5 7] 9.9295 [1.000] 10.9781 [1.000] 10.9782 [1.000] 11.3979 [1.000] 11.3980 [1.000] +[kpt 3 5 8] 12.1521 [1.000] 12.1523 [1.000] 12.5578 [1.000] 12.5580 [1.000] 12.7263 [1.000] +[kpt 3 5 9] 12.7265 [1.000] 14.6594 [1.000] 14.6596 [1.000] 16.5095 [0.000] 16.5099 [0.000] +[kpt 3 5 10] 18.0931 [0.000] 18.0934 [0.000] 22.4929 [0.000] 22.4934 [0.000] 22.6908 [0.000] +[kpt 3 5 11] 22.6912 [0.000] @@ -970,33 +973,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 4 5 0] -89.2660 [1.000] -89.2652 [1.000] -87.2939 [1.000] -87.2939 [1.000] -50.2195 [1.000] -[kpt 4 5 1] -50.2195 [1.000] -50.2150 [1.000] -50.2143 [1.000] -50.2020 [1.000] -50.2020 [1.000] -[kpt 4 5 2] -47.9891 [1.000] -47.9890 [1.000] -47.9826 [1.000] -47.9826 [1.000] -47.9689 [1.000] -[kpt 4 5 3] -47.9688 [1.000] -2.9523 [1.000] -2.9522 [1.000] -2.7724 [1.000] -2.7724 [1.000] -[kpt 4 5 4] 6.2253 [1.000] 6.2254 [1.000] 6.5244 [1.000] 6.5247 [1.000] 7.4930 [1.000] -[kpt 4 5 5] 7.4930 [1.000] 7.8350 [1.000] 7.8350 [1.000] 8.4268 [1.000] 8.4269 [1.000] -[kpt 4 5 6] 8.9664 [1.000] 8.9665 [1.000] 9.0274 [1.000] 9.0274 [1.000] 10.5629 [1.000] -[kpt 4 5 7] 10.5629 [1.000] 11.4250 [1.000] 11.4250 [1.000] 11.4711 [1.000] 11.4711 [1.000] -[kpt 4 5 8] 11.9298 [1.000] 11.9298 [1.000] 12.3617 [1.000] 12.3617 [1.000] 12.8331 [1.000] -[kpt 4 5 9] 12.8332 [1.000] 14.6272 [1.000] 14.6273 [1.000] 16.4940 [0.000] 16.4942 [0.000] -[kpt 4 5 10] 18.1074 [0.000] 18.1075 [0.000] 22.5757 [0.000] 22.5766 [0.000] 22.5978 [0.000] -[kpt 4 5 11] 22.5978 [0.000] +[kpt 4 5 0] -89.2676 [1.000] -89.2667 [1.000] -87.2921 [1.000] -87.2921 [1.000] -50.2212 [1.000] +[kpt 4 5 1] -50.2212 [1.000] -50.2166 [1.000] -50.2159 [1.000] -50.2037 [1.000] -50.2037 [1.000] +[kpt 4 5 2] -47.9876 [1.000] -47.9875 [1.000] -47.9810 [1.000] -47.9810 [1.000] -47.9674 [1.000] +[kpt 4 5 3] -47.9673 [1.000] -2.9514 [1.000] -2.9510 [1.000] -2.7714 [1.000] -2.7714 [1.000] +[kpt 4 5 4] 6.2246 [1.000] 6.2247 [1.000] 6.5235 [1.000] 6.5239 [1.000] 7.4920 [1.000] +[kpt 4 5 5] 7.4920 [1.000] 7.8360 [1.000] 7.8360 [1.000] 8.4276 [1.000] 8.4277 [1.000] +[kpt 4 5 6] 8.9651 [1.000] 8.9651 [1.000] 9.0258 [1.000] 9.0258 [1.000] 10.5639 [1.000] +[kpt 4 5 7] 10.5640 [1.000] 11.4262 [1.000] 11.4262 [1.000] 11.4707 [1.000] 11.4708 [1.000] +[kpt 4 5 8] 11.9309 [1.000] 11.9310 [1.000] 12.3621 [1.000] 12.3621 [1.000] 12.8341 [1.000] +[kpt 4 5 9] 12.8344 [1.000] 14.6278 [1.000] 14.6280 [1.000] 16.4956 [0.000] 16.4957 [0.000] +[kpt 4 5 10] 18.1090 [0.000] 18.1091 [0.000] 22.5763 [0.000] 22.5774 [0.000] 22.5980 [0.000] +[kpt 4 5 11] 22.5982 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 5 0] -89.2660 [1.000] -89.2660 [1.000] -87.2939 [1.000] -87.2931 [1.000] -50.2199 [1.000] -[kpt 4 5 1] -50.2198 [1.000] -50.2150 [1.000] -50.2150 [1.000] -50.2024 [1.000] -50.2024 [1.000] -[kpt 4 5 2] -47.9887 [1.000] -47.9887 [1.000] -47.9825 [1.000] -47.9819 [1.000] -47.9685 [1.000] -[kpt 4 5 3] -47.9685 [1.000] -2.9526 [1.000] -2.9526 [1.000] -2.7722 [1.000] -2.7720 [1.000] -[kpt 4 5 4] 6.2253 [1.000] 6.2253 [1.000] 6.5244 [1.000] 6.5244 [1.000] 7.4929 [1.000] -[kpt 4 5 5] 7.4929 [1.000] 7.8350 [1.000] 7.8351 [1.000] 8.4269 [1.000] 8.4269 [1.000] -[kpt 4 5 6] 8.9662 [1.000] 8.9662 [1.000] 9.0271 [1.000] 9.0271 [1.000] 10.5631 [1.000] -[kpt 4 5 7] 10.5631 [1.000] 11.4248 [1.000] 11.4248 [1.000] 11.4710 [1.000] 11.4711 [1.000] -[kpt 4 5 8] 11.9298 [1.000] 11.9301 [1.000] 12.3619 [1.000] 12.3620 [1.000] 12.8330 [1.000] -[kpt 4 5 9] 12.8330 [1.000] 14.6274 [1.000] 14.6274 [1.000] 16.4942 [0.000] 16.4945 [0.000] -[kpt 4 5 10] 18.1074 [0.000] 18.1076 [0.000] 22.5737 [0.000] 22.5764 [0.000] 22.5978 [0.000] -[kpt 4 5 11] 22.5979 [0.000] +[kpt 4 5 0] -89.2676 [1.000] -89.2676 [1.000] -87.2922 [1.000] -87.2912 [1.000] -50.2216 [1.000] +[kpt 4 5 1] -50.2216 [1.000] -50.2167 [1.000] -50.2167 [1.000] -50.2041 [1.000] -50.2041 [1.000] +[kpt 4 5 2] -47.9872 [1.000] -47.9872 [1.000] -47.9811 [1.000] -47.9803 [1.000] -47.9670 [1.000] +[kpt 4 5 3] -47.9670 [1.000] -2.9516 [1.000] -2.9516 [1.000] -2.7714 [1.000] -2.7708 [1.000] +[kpt 4 5 4] 6.2246 [1.000] 6.2246 [1.000] 6.5236 [1.000] 6.5236 [1.000] 7.4919 [1.000] +[kpt 4 5 5] 7.4920 [1.000] 7.8359 [1.000] 7.8361 [1.000] 8.4277 [1.000] 8.4277 [1.000] +[kpt 4 5 6] 8.9648 [1.000] 8.9648 [1.000] 9.0255 [1.000] 9.0255 [1.000] 10.5642 [1.000] +[kpt 4 5 7] 10.5642 [1.000] 11.4259 [1.000] 11.4260 [1.000] 11.4707 [1.000] 11.4707 [1.000] +[kpt 4 5 8] 11.9308 [1.000] 11.9313 [1.000] 12.3621 [1.000] 12.3625 [1.000] 12.8341 [1.000] +[kpt 4 5 9] 12.8341 [1.000] 14.6281 [1.000] 14.6281 [1.000] 16.4957 [0.000] 16.4961 [0.000] +[kpt 4 5 10] 18.1089 [0.000] 18.1093 [0.000] 22.5745 [0.000] 22.5772 [0.000] 22.5980 [0.000] +[kpt 4 5 11] 22.5982 [0.000] @@ -1006,140 +1009,140 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 5 5 0] -89.2703 [1.000] -89.2695 [1.000] -87.2984 [1.000] -87.2984 [1.000] -50.2197 [1.000] -[kpt 5 5 1] -50.2197 [1.000] -50.2130 [1.000] -50.2123 [1.000] -50.2022 [1.000] -50.2022 [1.000] -[kpt 5 5 2] -47.9878 [1.000] -47.9878 [1.000] -47.9804 [1.000] -47.9804 [1.000] -47.9686 [1.000] -[kpt 5 5 3] -47.9686 [1.000] -2.6945 [1.000] -2.6945 [1.000] -2.5632 [1.000] -2.5630 [1.000] -[kpt 5 5 4] 5.7330 [1.000] 5.7330 [1.000] 5.7353 [1.000] 5.7353 [1.000] 6.3952 [1.000] -[kpt 5 5 5] 6.3955 [1.000] 6.4059 [1.000] 6.4062 [1.000] 8.7213 [1.000] 8.7213 [1.000] -[kpt 5 5 6] 9.4863 [1.000] 9.4863 [1.000] 9.5851 [1.000] 9.5853 [1.000] 10.6456 [1.000] -[kpt 5 5 7] 10.6457 [1.000] 11.5861 [1.000] 11.5861 [1.000] 11.8920 [1.000] 11.8920 [1.000] -[kpt 5 5 8] 12.0348 [1.000] 12.0348 [1.000] 12.2646 [1.000] 12.2646 [1.000] 14.8597 [1.000] -[kpt 5 5 9] 14.8598 [1.000] 14.8651 [1.000] 14.8653 [1.000] 18.1214 [0.000] 18.1214 [0.000] -[kpt 5 5 10] 18.1325 [0.000] 18.1326 [0.000] 20.8928 [0.000] 20.8931 [0.000] 21.0243 [0.000] -[kpt 5 5 11] 21.0248 [0.000] +[kpt 5 5 0] -89.2720 [1.000] -89.2710 [1.000] -87.2966 [1.000] -87.2966 [1.000] -50.2214 [1.000] +[kpt 5 5 1] -50.2214 [1.000] -50.2147 [1.000] -50.2140 [1.000] -50.2039 [1.000] -50.2039 [1.000] +[kpt 5 5 2] -47.9864 [1.000] -47.9863 [1.000] -47.9789 [1.000] -47.9789 [1.000] -47.9671 [1.000] +[kpt 5 5 3] -47.9671 [1.000] -2.6935 [1.000] -2.6935 [1.000] -2.5622 [1.000] -2.5618 [1.000] +[kpt 5 5 4] 5.7329 [1.000] 5.7330 [1.000] 5.7352 [1.000] 5.7352 [1.000] 6.3945 [1.000] +[kpt 5 5 5] 6.3948 [1.000] 6.4051 [1.000] 6.4055 [1.000] 8.7200 [1.000] 8.7200 [1.000] +[kpt 5 5 6] 9.4865 [1.000] 9.4865 [1.000] 9.5840 [1.000] 9.5843 [1.000] 10.6465 [1.000] +[kpt 5 5 7] 10.6465 [1.000] 11.5862 [1.000] 11.5862 [1.000] 11.8929 [1.000] 11.8929 [1.000] +[kpt 5 5 8] 12.0355 [1.000] 12.0355 [1.000] 12.2657 [1.000] 12.2657 [1.000] 14.8604 [1.000] +[kpt 5 5 9] 14.8605 [1.000] 14.8659 [1.000] 14.8660 [1.000] 18.1230 [0.000] 18.1230 [0.000] +[kpt 5 5 10] 18.1341 [0.000] 18.1342 [0.000] 20.8927 [0.000] 20.8930 [0.000] 21.0247 [0.000] +[kpt 5 5 11] 21.0251 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 5 0] -89.2703 [1.000] -89.2703 [1.000] -87.2983 [1.000] -87.2975 [1.000] -50.2201 [1.000] -[kpt 5 5 1] -50.2200 [1.000] -50.2130 [1.000] -50.2130 [1.000] -50.2025 [1.000] -50.2025 [1.000] -[kpt 5 5 2] -47.9875 [1.000] -47.9875 [1.000] -47.9804 [1.000] -47.9797 [1.000] -47.9682 [1.000] -[kpt 5 5 3] -47.9682 [1.000] -2.6943 [1.000] -2.6942 [1.000] -2.5635 [1.000] -2.5635 [1.000] -[kpt 5 5 4] 5.7330 [1.000] 5.7330 [1.000] 5.7352 [1.000] 5.7352 [1.000] 6.3951 [1.000] -[kpt 5 5 5] 6.3951 [1.000] 6.4059 [1.000] 6.4059 [1.000] 8.7210 [1.000] 8.7210 [1.000] -[kpt 5 5 6] 9.4862 [1.000] 9.4864 [1.000] 9.5850 [1.000] 9.5850 [1.000] 10.6459 [1.000] -[kpt 5 5 7] 10.6459 [1.000] 11.5862 [1.000] 11.5862 [1.000] 11.8918 [1.000] 11.8918 [1.000] -[kpt 5 5 8] 12.0349 [1.000] 12.0349 [1.000] 12.2645 [1.000] 12.2647 [1.000] 14.8599 [1.000] -[kpt 5 5 9] 14.8599 [1.000] 14.8650 [1.000] 14.8650 [1.000] 18.1215 [0.000] 18.1217 [0.000] -[kpt 5 5 10] 18.1325 [0.000] 18.1327 [0.000] 20.8928 [0.000] 20.8930 [0.000] 21.0243 [0.000] -[kpt 5 5 11] 21.0245 [0.000] +[kpt 5 5 0] -89.2720 [1.000] -89.2720 [1.000] -87.2967 [1.000] -87.2956 [1.000] -50.2218 [1.000] +[kpt 5 5 1] -50.2217 [1.000] -50.2147 [1.000] -50.2147 [1.000] -50.2043 [1.000] -50.2042 [1.000] +[kpt 5 5 2] -47.9860 [1.000] -47.9860 [1.000] -47.9790 [1.000] -47.9782 [1.000] -47.9668 [1.000] +[kpt 5 5 3] -47.9668 [1.000] -2.6935 [1.000] -2.6929 [1.000] -2.5624 [1.000] -2.5624 [1.000] +[kpt 5 5 4] 5.7329 [1.000] 5.7329 [1.000] 5.7351 [1.000] 5.7352 [1.000] 6.3944 [1.000] +[kpt 5 5 5] 6.3944 [1.000] 6.4052 [1.000] 6.4052 [1.000] 8.7197 [1.000] 8.7198 [1.000] +[kpt 5 5 6] 9.4863 [1.000] 9.4866 [1.000] 9.5840 [1.000] 9.5840 [1.000] 10.6467 [1.000] +[kpt 5 5 7] 10.6467 [1.000] 11.5862 [1.000] 11.5865 [1.000] 11.8926 [1.000] 11.8927 [1.000] +[kpt 5 5 8] 12.0356 [1.000] 12.0356 [1.000] 12.2656 [1.000] 12.2660 [1.000] 14.8606 [1.000] +[kpt 5 5 9] 14.8606 [1.000] 14.8657 [1.000] 14.8657 [1.000] 18.1231 [0.000] 18.1233 [0.000] +[kpt 5 5 10] 18.1340 [0.000] 18.1344 [0.000] 20.8928 [0.000] 20.8930 [0.000] 21.0247 [0.000] +[kpt 5 5 11] 21.0251 [0.000] Total charge in supercell = 96.00000000 - quench: [md: 0/100 scf: 5/100 step time: 2.45 scf time: 15.81 secs RMS[dV]: 3.20e-03 RMS[+U_occ]: 4.10e-04] + quench: [md: 0/100 scf: 5/100 step time: 2.58 scf time: 16.58 secs RMS[dV]: 3.18e-03 RMS[+U_occ]: 4.16e-04] -average potential = 2.54e-15 +average potential = -4.18e-17 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 15.31892782 eV -@@ EIGENVALUE SUM = -49.469537 Ha +FERMI ENERGY = 15.31871330 eV +@@ EIGENVALUE SUM = -49.469007 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -176.463757 Ha -@@ VXC = -95.945978 Ha -@@ EXC = -72.995767 Ha -@@ HUBBARD ENERGY = 0.159878 Ha -@@ TOTAL ENERGY = -677.736371 Ha -@@ estimated error = 3.86e-04 Ha +@@ ELECTROSTATIC = -176.463698 Ha +@@ VXC = -95.945595 Ha +@@ EXC = -72.995488 Ha +@@ HUBBARD ENERGY = 0.159884 Ha +@@ TOTAL ENERGY = -677.735893 Ha +@@ estimated error = 3.77e-04 Ha @@ TOTAL MAGNETIZATION = 0.00000000 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 8.16041820 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 8.15083322 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 6/100 step time: 2.58 scf time: 18.39 secs RMS[dV]: 2.72e-03 RMS[+U_occ]: 1.54e-03] + quench: [md: 0/100 scf: 6/100 step time: 2.59 scf time: 19.17 secs RMS[dV]: 2.75e-03 RMS[+U_occ]: 1.55e-03] -average potential = 5.71e-15 +average potential = -1.32e-15 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 15.29923269 eV -@@ EIGENVALUE SUM = -49.458075 Ha +FERMI ENERGY = 15.29910606 eV +@@ EIGENVALUE SUM = -49.457878 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -176.474483 Ha -@@ VXC = -95.929978 Ha -@@ EXC = -72.983914 Ha +@@ ELECTROSTATIC = -176.474129 Ha +@@ VXC = -95.929730 Ha +@@ EXC = -72.983731 Ha @@ HUBBARD ENERGY = 0.160261 Ha -@@ TOTAL ENERGY = -677.736629 Ha -@@ estimated error = 6.29e-04 Ha +@@ TOTAL ENERGY = -677.736141 Ha +@@ estimated error = 6.26e-04 Ha @@ TOTAL MAGNETIZATION = 0.00000000 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 7.92726298 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 7.92347959 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 7/100 step time: 1.81 scf time: 20.20 secs RMS[dV]: 3.26e-03 RMS[+U_occ]: 1.12e-04] + quench: [md: 0/100 scf: 7/100 step time: 1.88 scf time: 21.05 secs RMS[dV]: 3.25e-03 RMS[+U_occ]: 1.10e-04] -average potential = -2.73e-15 +average potential = -1.88e-15 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 15.29023479 eV -@@ EIGENVALUE SUM = -49.405703 Ha +FERMI ENERGY = 15.29014271 eV +@@ EIGENVALUE SUM = -49.405488 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -176.526109 Ha -@@ VXC = -95.926836 Ha -@@ EXC = -72.981749 Ha -@@ HUBBARD ENERGY = 0.159917 Ha -@@ TOTAL ENERGY = -677.736776 Ha -@@ estimated error = 1.71e-04 Ha +@@ ELECTROSTATIC = -176.525783 Ha +@@ VXC = -95.926648 Ha +@@ EXC = -72.981609 Ha +@@ HUBBARD ENERGY = 0.159913 Ha +@@ TOTAL ENERGY = -677.736285 Ha +@@ estimated error = 1.69e-04 Ha @@ TOTAL MAGNETIZATION = 0.00000000 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 7.71016492 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 7.70813344 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 8/100 step time: 2.19 scf time: 22.39 secs RMS[dV]: 1.66e-03 RMS[+U_occ]: 1.57e-04] + quench: [md: 0/100 scf: 8/100 step time: 2.34 scf time: 23.39 secs RMS[dV]: 1.65e-03 RMS[+U_occ]: 1.59e-04] -average potential = -2.45e-15 +average potential = -2.15e-15 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 15.28802879 eV -@@ EIGENVALUE SUM = -49.390206 Ha +FERMI ENERGY = 15.28804904 eV +@@ EIGENVALUE SUM = -49.390372 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -176.541254 Ha -@@ VXC = -95.927478 Ha -@@ EXC = -72.982259 Ha -@@ HUBBARD ENERGY = 0.159712 Ha -@@ TOTAL ENERGY = -677.736800 Ha -@@ estimated error = 3.44e-06 Ha +@@ ELECTROSTATIC = -176.540565 Ha +@@ VXC = -95.927369 Ha +@@ EXC = -72.982176 Ha +@@ HUBBARD ENERGY = 0.159708 Ha +@@ TOTAL ENERGY = -677.736308 Ha +@@ estimated error = 3.20e-06 Ha @@ TOTAL MAGNETIZATION = 0.00000000 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 7.67679641 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 7.67769753 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 9/100 step time: 2.89 scf time: 25.28 secs RMS[dV]: 2.58e-04 RMS[+U_occ]: 8.14e-05] + quench: [md: 0/100 scf: 9/100 step time: 2.82 scf time: 26.20 secs RMS[dV]: 2.48e-04 RMS[+U_occ]: 8.09e-05] -average potential = 1.79e-16 +average potential = -1.93e-15 Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 2 steps -FERMI ENERGY = 15.28684483 eV -@@ EIGENVALUE SUM = -49.394641 Ha +FERMI ENERGY = 15.28687283 eV +@@ EIGENVALUE SUM = -49.394809 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -176.536353 Ha -@@ VXC = -95.926469 Ha -@@ EXC = -72.981511 Ha -@@ HUBBARD ENERGY = 0.159735 Ha -@@ TOTAL ENERGY = -677.736804 Ha -@@ estimated error = 1.15e-06 Ha +@@ ELECTROSTATIC = -176.535665 Ha +@@ VXC = -95.926362 Ha +@@ EXC = -72.981429 Ha +@@ HUBBARD ENERGY = 0.159732 Ha +@@ TOTAL ENERGY = -677.736313 Ha +@@ estimated error = 1.14e-06 Ha @@ TOTAL MAGNETIZATION = 0.00000000 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 7.66249837 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 7.66343649 Bohr mag/cell Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 4 files = 12.8 Mb -WriteData: writing took 0.1 seconds, writing speed 92.291 Mbps +WriteData: total size of each of the 4 files = 12.9 Mb +WriteData: writing took 0.1 seconds, writing speed 93.293 Mbps WriteRestart: writing took 0.2 seconds @@ -1148,33 +1151,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 10 0] -89.0236 [1.000] -89.0209 [1.000] -87.4890 [1.000] -87.4884 [1.000] -49.9857 [1.000] -[kpt 0 10 1] -49.9857 [1.000] -49.9817 [1.000] -49.9792 [1.000] -49.9715 [1.000] -49.9715 [1.000] -[kpt 0 10 2] -48.1551 [1.000] -48.1551 [1.000] -48.1499 [1.000] -48.1474 [1.000] -48.1397 [1.000] -[kpt 0 10 3] -48.1397 [1.000] -4.1898 [1.000] -3.1953 [1.000] -2.8365 [1.000] -2.4598 [1.000] -[kpt 0 10 4] 7.8453 [1.000] 7.9429 [1.000] 7.9429 [1.000] 8.3350 [1.000] 8.7233 [1.000] -[kpt 0 10 5] 8.7233 [1.000] 8.7268 [1.000] 8.8153 [1.000] 8.8678 [1.000] 8.9089 [1.000] -[kpt 0 10 6] 8.9089 [1.000] 9.3383 [1.000] 9.3771 [1.000] 9.7602 [1.000] 10.5073 [1.000] -[kpt 0 10 7] 10.5073 [1.000] 10.6200 [1.000] 10.6200 [1.000] 11.0030 [1.000] 11.5327 [1.000] -[kpt 0 10 8] 11.5649 [1.000] 11.5649 [1.000] 11.5780 [1.000] 11.5780 [1.000] 11.6147 [1.000] -[kpt 0 10 9] 13.0013 [1.000] 13.0100 [1.000] 13.0100 [1.000] 15.7935 [0.000] 16.0969 [0.000] -[kpt 0 10 10] 16.1159 [0.000] 16.3868 [0.000] 17.1384 [0.000] 21.1636 [0.000] 21.3879 [0.000] -[kpt 0 10 11] 21.6007 [0.000] +[kpt 0 10 0] -89.0240 [1.000] -89.0212 [1.000] -87.4892 [1.000] -87.4887 [1.000] -49.9859 [1.000] +[kpt 0 10 1] -49.9859 [1.000] -49.9819 [1.000] -49.9795 [1.000] -49.9717 [1.000] -49.9717 [1.000] +[kpt 0 10 2] -48.1552 [1.000] -48.1552 [1.000] -48.1500 [1.000] -48.1475 [1.000] -48.1398 [1.000] +[kpt 0 10 3] -48.1398 [1.000] -4.1898 [1.000] -3.1953 [1.000] -2.8365 [1.000] -2.4598 [1.000] +[kpt 0 10 4] 7.8452 [1.000] 7.9428 [1.000] 7.9428 [1.000] 8.3352 [1.000] 8.7233 [1.000] +[kpt 0 10 5] 8.7233 [1.000] 8.7268 [1.000] 8.8156 [1.000] 8.8680 [1.000] 8.9088 [1.000] +[kpt 0 10 6] 8.9088 [1.000] 9.3386 [1.000] 9.3771 [1.000] 9.7602 [1.000] 10.5073 [1.000] +[kpt 0 10 7] 10.5073 [1.000] 10.6200 [1.000] 10.6200 [1.000] 11.0031 [1.000] 11.5328 [1.000] +[kpt 0 10 8] 11.5650 [1.000] 11.5650 [1.000] 11.5781 [1.000] 11.5781 [1.000] 11.6148 [1.000] +[kpt 0 10 9] 13.0014 [1.000] 13.0101 [1.000] 13.0101 [1.000] 15.7939 [0.000] 16.0973 [0.000] +[kpt 0 10 10] 16.1163 [0.000] 16.3872 [0.000] 17.1383 [0.000] 21.1635 [0.000] 21.3878 [0.000] +[kpt 0 10 11] 21.6008 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 10 0] -89.0235 [1.000] -89.0208 [1.000] -87.4890 [1.000] -87.4884 [1.000] -49.9856 [1.000] -[kpt 0 10 1] -49.9856 [1.000] -49.9817 [1.000] -49.9792 [1.000] -49.9715 [1.000] -49.9715 [1.000] -[kpt 0 10 2] -48.1552 [1.000] -48.1552 [1.000] -48.1499 [1.000] -48.1474 [1.000] -48.1398 [1.000] +[kpt 0 10 0] -89.0239 [1.000] -89.0212 [1.000] -87.4893 [1.000] -87.4887 [1.000] -49.9859 [1.000] +[kpt 0 10 1] -49.9859 [1.000] -49.9819 [1.000] -49.9794 [1.000] -49.9717 [1.000] -49.9717 [1.000] +[kpt 0 10 2] -48.1552 [1.000] -48.1552 [1.000] -48.1500 [1.000] -48.1475 [1.000] -48.1398 [1.000] [kpt 0 10 3] -48.1398 [1.000] -4.1898 [1.000] -3.1953 [1.000] -2.8365 [1.000] -2.4599 [1.000] -[kpt 0 10 4] 7.8453 [1.000] 7.9429 [1.000] 7.9429 [1.000] 8.3350 [1.000] 8.7233 [1.000] -[kpt 0 10 5] 8.7233 [1.000] 8.7268 [1.000] 8.8154 [1.000] 8.8678 [1.000] 8.9089 [1.000] -[kpt 0 10 6] 8.9089 [1.000] 9.3384 [1.000] 9.3770 [1.000] 9.7603 [1.000] 10.5073 [1.000] -[kpt 0 10 7] 10.5073 [1.000] 10.6200 [1.000] 10.6200 [1.000] 11.0030 [1.000] 11.5327 [1.000] -[kpt 0 10 8] 11.5649 [1.000] 11.5649 [1.000] 11.5780 [1.000] 11.5780 [1.000] 11.6147 [1.000] -[kpt 0 10 9] 13.0013 [1.000] 13.0100 [1.000] 13.0100 [1.000] 15.7935 [0.000] 16.0969 [0.000] -[kpt 0 10 10] 16.1159 [0.000] 16.3867 [0.000] 17.1384 [0.000] 21.1636 [0.000] 21.3879 [0.000] -[kpt 0 10 11] 21.6007 [0.000] +[kpt 0 10 4] 7.8452 [1.000] 7.9428 [1.000] 7.9428 [1.000] 8.3352 [1.000] 8.7233 [1.000] +[kpt 0 10 5] 8.7233 [1.000] 8.7268 [1.000] 8.8156 [1.000] 8.8680 [1.000] 8.9088 [1.000] +[kpt 0 10 6] 8.9088 [1.000] 9.3386 [1.000] 9.3771 [1.000] 9.7602 [1.000] 10.5073 [1.000] +[kpt 0 10 7] 10.5073 [1.000] 10.6200 [1.000] 10.6200 [1.000] 11.0031 [1.000] 11.5328 [1.000] +[kpt 0 10 8] 11.5650 [1.000] 11.5650 [1.000] 11.5781 [1.000] 11.5781 [1.000] 11.6148 [1.000] +[kpt 0 10 9] 13.0014 [1.000] 13.0101 [1.000] 13.0101 [1.000] 15.7939 [0.000] 16.0973 [0.000] +[kpt 0 10 10] 16.1163 [0.000] 16.3871 [0.000] 17.1383 [0.000] 21.1635 [0.000] 21.3878 [0.000] +[kpt 0 10 11] 21.6008 [0.000] @@ -1184,32 +1187,32 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 10 0] -89.0245 [1.000] -89.0219 [1.000] -87.4880 [1.000] -87.4864 [1.000] -49.9874 [1.000] -[kpt 1 10 1] -49.9874 [1.000] -49.9815 [1.000] -49.9782 [1.000] -49.9719 [1.000] -49.9719 [1.000] -[kpt 1 10 2] -48.1570 [1.000] -48.1570 [1.000] -48.1500 [1.000] -48.1492 [1.000] -48.1402 [1.000] -[kpt 1 10 3] -48.1402 [1.000] -3.6063 [1.000] -3.1782 [1.000] -3.1487 [1.000] -2.0918 [1.000] -[kpt 1 10 4] 6.7313 [1.000] 6.9992 [1.000] 7.6620 [1.000] 7.6620 [1.000] 8.0599 [1.000] -[kpt 1 10 5] 8.2153 [1.000] 8.2153 [1.000] 8.3339 [1.000] 8.8482 [1.000] 8.8482 [1.000] -[kpt 1 10 6] 9.1518 [1.000] 9.3470 [1.000] 9.7537 [1.000] 9.7597 [1.000] 9.8138 [1.000] -[kpt 1 10 7] 9.8138 [1.000] 10.5458 [1.000] 11.0026 [1.000] 11.3551 [1.000] 11.3551 [1.000] -[kpt 1 10 8] 11.7418 [1.000] 11.7418 [1.000] 12.0990 [1.000] 12.7057 [1.000] 12.8461 [1.000] -[kpt 1 10 9] 12.8461 [1.000] 12.8540 [1.000] 12.8540 [1.000] 15.7901 [0.000] 16.3803 [0.000] -[kpt 1 10 10] 16.5676 [0.000] 16.8661 [0.000] 20.8959 [0.000] 21.2839 [0.000] 23.6605 [0.000] +[kpt 1 10 0] -89.0249 [1.000] -89.0223 [1.000] -87.4883 [1.000] -87.4867 [1.000] -49.9876 [1.000] +[kpt 1 10 1] -49.9876 [1.000] -49.9818 [1.000] -49.9784 [1.000] -49.9722 [1.000] -49.9722 [1.000] +[kpt 1 10 2] -48.1571 [1.000] -48.1571 [1.000] -48.1501 [1.000] -48.1494 [1.000] -48.1403 [1.000] +[kpt 1 10 3] -48.1403 [1.000] -3.6063 [1.000] -3.1782 [1.000] -3.1487 [1.000] -2.0918 [1.000] +[kpt 1 10 4] 6.7314 [1.000] 6.9993 [1.000] 7.6619 [1.000] 7.6619 [1.000] 8.0598 [1.000] +[kpt 1 10 5] 8.2153 [1.000] 8.2153 [1.000] 8.3342 [1.000] 8.8481 [1.000] 8.8481 [1.000] +[kpt 1 10 6] 9.1519 [1.000] 9.3472 [1.000] 9.7538 [1.000] 9.7597 [1.000] 9.8139 [1.000] +[kpt 1 10 7] 9.8139 [1.000] 10.5458 [1.000] 11.0027 [1.000] 11.3551 [1.000] 11.3551 [1.000] +[kpt 1 10 8] 11.7418 [1.000] 11.7418 [1.000] 12.0991 [1.000] 12.7058 [1.000] 12.8462 [1.000] +[kpt 1 10 9] 12.8462 [1.000] 12.8541 [1.000] 12.8541 [1.000] 15.7905 [0.000] 16.3807 [0.000] +[kpt 1 10 10] 16.5679 [0.000] 16.8664 [0.000] 20.8959 [0.000] 21.2840 [0.000] 23.6605 [0.000] [kpt 1 10 11] 24.1272 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 10 0] -89.0244 [1.000] -89.0219 [1.000] -87.4880 [1.000] -87.4864 [1.000] -49.9874 [1.000] -[kpt 1 10 1] -49.9874 [1.000] -49.9815 [1.000] -49.9781 [1.000] -49.9719 [1.000] -49.9719 [1.000] -[kpt 1 10 2] -48.1570 [1.000] -48.1570 [1.000] -48.1500 [1.000] -48.1493 [1.000] -48.1403 [1.000] +[kpt 1 10 0] -89.0248 [1.000] -89.0223 [1.000] -87.4883 [1.000] -87.4867 [1.000] -49.9876 [1.000] +[kpt 1 10 1] -49.9876 [1.000] -49.9818 [1.000] -49.9784 [1.000] -49.9722 [1.000] -49.9722 [1.000] +[kpt 1 10 2] -48.1571 [1.000] -48.1571 [1.000] -48.1501 [1.000] -48.1494 [1.000] -48.1403 [1.000] [kpt 1 10 3] -48.1403 [1.000] -3.6063 [1.000] -3.1782 [1.000] -3.1487 [1.000] -2.0918 [1.000] -[kpt 1 10 4] 6.7313 [1.000] 6.9993 [1.000] 7.6620 [1.000] 7.6620 [1.000] 8.0599 [1.000] -[kpt 1 10 5] 8.2153 [1.000] 8.2153 [1.000] 8.3340 [1.000] 8.8482 [1.000] 8.8482 [1.000] -[kpt 1 10 6] 9.1518 [1.000] 9.3470 [1.000] 9.7537 [1.000] 9.7597 [1.000] 9.8138 [1.000] -[kpt 1 10 7] 9.8138 [1.000] 10.5458 [1.000] 11.0026 [1.000] 11.3551 [1.000] 11.3551 [1.000] -[kpt 1 10 8] 11.7418 [1.000] 11.7418 [1.000] 12.0990 [1.000] 12.7057 [1.000] 12.8461 [1.000] -[kpt 1 10 9] 12.8461 [1.000] 12.8540 [1.000] 12.8540 [1.000] 15.7900 [0.000] 16.3803 [0.000] -[kpt 1 10 10] 16.5675 [0.000] 16.8661 [0.000] 20.8959 [0.000] 21.2839 [0.000] 23.6605 [0.000] +[kpt 1 10 4] 6.7314 [1.000] 6.9993 [1.000] 7.6619 [1.000] 7.6619 [1.000] 8.0599 [1.000] +[kpt 1 10 5] 8.2153 [1.000] 8.2153 [1.000] 8.3342 [1.000] 8.8481 [1.000] 8.8481 [1.000] +[kpt 1 10 6] 9.1519 [1.000] 9.3472 [1.000] 9.7538 [1.000] 9.7597 [1.000] 9.8139 [1.000] +[kpt 1 10 7] 9.8139 [1.000] 10.5458 [1.000] 11.0027 [1.000] 11.3551 [1.000] 11.3551 [1.000] +[kpt 1 10 8] 11.7418 [1.000] 11.7418 [1.000] 12.0992 [1.000] 12.7058 [1.000] 12.8462 [1.000] +[kpt 1 10 9] 12.8462 [1.000] 12.8541 [1.000] 12.8541 [1.000] 15.7904 [0.000] 16.3807 [0.000] +[kpt 1 10 10] 16.5678 [0.000] 16.8664 [0.000] 20.8959 [0.000] 21.2840 [0.000] 23.6605 [0.000] [kpt 1 10 11] 24.1272 [0.000] @@ -1220,32 +1223,32 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 2 10 0] -89.0219 [1.000] -89.0219 [1.000] -87.4885 [1.000] -87.4885 [1.000] -49.9816 [1.000] -[kpt 2 10 1] -49.9815 [1.000] -49.9797 [1.000] -49.9797 [1.000] -49.9787 [1.000] -49.9787 [1.000] -[kpt 2 10 2] -48.1498 [1.000] -48.1498 [1.000] -48.1486 [1.000] -48.1486 [1.000] -48.1477 [1.000] -[kpt 2 10 3] -48.1477 [1.000] -3.3975 [1.000] -3.3975 [1.000] -2.6323 [1.000] -2.6323 [1.000] -[kpt 2 10 4] 6.8434 [1.000] 6.8435 [1.000] 7.8466 [1.000] 7.8466 [1.000] 7.8588 [1.000] -[kpt 2 10 5] 7.8589 [1.000] 8.4337 [1.000] 8.4337 [1.000] 8.8329 [1.000] 8.8329 [1.000] -[kpt 2 10 6] 9.3905 [1.000] 9.3905 [1.000] 9.4236 [1.000] 9.4236 [1.000] 10.1746 [1.000] -[kpt 2 10 7] 10.1746 [1.000] 10.5499 [1.000] 10.5499 [1.000] 11.5221 [1.000] 11.5222 [1.000] -[kpt 2 10 8] 11.5660 [1.000] 11.5660 [1.000] 12.4047 [1.000] 12.4047 [1.000] 12.8525 [1.000] -[kpt 2 10 9] 12.8525 [1.000] 12.8786 [1.000] 12.8787 [1.000] 16.1080 [0.000] 16.1080 [0.000] -[kpt 2 10 10] 16.7095 [0.000] 16.7095 [0.000] 21.0790 [0.000] 21.0791 [0.000] 23.9071 [0.000] +[kpt 2 10 0] -89.0223 [1.000] -89.0223 [1.000] -87.4888 [1.000] -87.4888 [1.000] -49.9818 [1.000] +[kpt 2 10 1] -49.9818 [1.000] -49.9800 [1.000] -49.9799 [1.000] -49.9790 [1.000] -49.9789 [1.000] +[kpt 2 10 2] -48.1499 [1.000] -48.1499 [1.000] -48.1487 [1.000] -48.1487 [1.000] -48.1478 [1.000] +[kpt 2 10 3] -48.1478 [1.000] -3.3975 [1.000] -3.3975 [1.000] -2.6323 [1.000] -2.6323 [1.000] +[kpt 2 10 4] 6.8435 [1.000] 6.8435 [1.000] 7.8466 [1.000] 7.8466 [1.000] 7.8588 [1.000] +[kpt 2 10 5] 7.8588 [1.000] 8.4337 [1.000] 8.4337 [1.000] 8.8331 [1.000] 8.8331 [1.000] +[kpt 2 10 6] 9.3905 [1.000] 9.3905 [1.000] 9.4236 [1.000] 9.4236 [1.000] 10.1747 [1.000] +[kpt 2 10 7] 10.1747 [1.000] 10.5500 [1.000] 10.5500 [1.000] 11.5222 [1.000] 11.5222 [1.000] +[kpt 2 10 8] 11.5661 [1.000] 11.5661 [1.000] 12.4048 [1.000] 12.4048 [1.000] 12.8525 [1.000] +[kpt 2 10 9] 12.8526 [1.000] 12.8787 [1.000] 12.8787 [1.000] 16.1084 [0.000] 16.1084 [0.000] +[kpt 2 10 10] 16.7098 [0.000] 16.7098 [0.000] 21.0791 [0.000] 21.0791 [0.000] 23.9071 [0.000] [kpt 2 10 11] 23.9071 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 10 0] -89.0219 [1.000] -89.0219 [1.000] -87.4886 [1.000] -87.4885 [1.000] -49.9815 [1.000] -[kpt 2 10 1] -49.9815 [1.000] -49.9797 [1.000] -49.9797 [1.000] -49.9787 [1.000] -49.9787 [1.000] -[kpt 2 10 2] -48.1499 [1.000] -48.1498 [1.000] -48.1486 [1.000] -48.1486 [1.000] -48.1477 [1.000] -[kpt 2 10 3] -48.1477 [1.000] -3.3975 [1.000] -3.3975 [1.000] -2.6323 [1.000] -2.6323 [1.000] -[kpt 2 10 4] 6.8434 [1.000] 6.8435 [1.000] 7.8466 [1.000] 7.8466 [1.000] 7.8588 [1.000] -[kpt 2 10 5] 7.8589 [1.000] 8.4337 [1.000] 8.4337 [1.000] 8.8329 [1.000] 8.8329 [1.000] -[kpt 2 10 6] 9.3905 [1.000] 9.3905 [1.000] 9.4236 [1.000] 9.4236 [1.000] 10.1746 [1.000] -[kpt 2 10 7] 10.1746 [1.000] 10.5499 [1.000] 10.5499 [1.000] 11.5221 [1.000] 11.5222 [1.000] -[kpt 2 10 8] 11.5660 [1.000] 11.5660 [1.000] 12.4047 [1.000] 12.4047 [1.000] 12.8525 [1.000] -[kpt 2 10 9] 12.8525 [1.000] 12.8786 [1.000] 12.8787 [1.000] 16.1079 [0.000] 16.1080 [0.000] -[kpt 2 10 10] 16.7095 [0.000] 16.7095 [0.000] 21.0790 [0.000] 21.0791 [0.000] 23.9071 [0.000] +[kpt 2 10 0] -89.0223 [1.000] -89.0223 [1.000] -87.4888 [1.000] -87.4888 [1.000] -49.9818 [1.000] +[kpt 2 10 1] -49.9818 [1.000] -49.9799 [1.000] -49.9799 [1.000] -49.9790 [1.000] -49.9790 [1.000] +[kpt 2 10 2] -48.1499 [1.000] -48.1499 [1.000] -48.1487 [1.000] -48.1487 [1.000] -48.1478 [1.000] +[kpt 2 10 3] -48.1478 [1.000] -3.3975 [1.000] -3.3975 [1.000] -2.6323 [1.000] -2.6323 [1.000] +[kpt 2 10 4] 6.8435 [1.000] 6.8435 [1.000] 7.8466 [1.000] 7.8466 [1.000] 7.8588 [1.000] +[kpt 2 10 5] 7.8588 [1.000] 8.4337 [1.000] 8.4337 [1.000] 8.8331 [1.000] 8.8331 [1.000] +[kpt 2 10 6] 9.3905 [1.000] 9.3905 [1.000] 9.4236 [1.000] 9.4236 [1.000] 10.1747 [1.000] +[kpt 2 10 7] 10.1747 [1.000] 10.5499 [1.000] 10.5500 [1.000] 11.5222 [1.000] 11.5222 [1.000] +[kpt 2 10 8] 11.5661 [1.000] 11.5661 [1.000] 12.4048 [1.000] 12.4048 [1.000] 12.8525 [1.000] +[kpt 2 10 9] 12.8526 [1.000] 12.8787 [1.000] 12.8787 [1.000] 16.1083 [0.000] 16.1084 [0.000] +[kpt 2 10 10] 16.7098 [0.000] 16.7098 [0.000] 21.0791 [0.000] 21.0791 [0.000] 23.9071 [0.000] [kpt 2 10 11] 23.9071 [0.000] @@ -1256,33 +1259,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 3 10 0] -89.0247 [1.000] -89.0247 [1.000] -87.4900 [1.000] -87.4900 [1.000] -49.9806 [1.000] -[kpt 3 10 1] -49.9805 [1.000] -49.9803 [1.000] -49.9802 [1.000] -49.9792 [1.000] -49.9792 [1.000] -[kpt 3 10 2] -48.1495 [1.000] -48.1495 [1.000] -48.1493 [1.000] -48.1493 [1.000] -48.1473 [1.000] -[kpt 3 10 3] -48.1473 [1.000] -3.0498 [1.000] -3.0498 [1.000] -2.6230 [1.000] -2.6230 [1.000] -[kpt 3 10 4] 6.5637 [1.000] 6.5638 [1.000] 6.6957 [1.000] 6.6957 [1.000] 7.2954 [1.000] -[kpt 3 10 5] 7.2954 [1.000] 7.8749 [1.000] 7.8749 [1.000] 7.9302 [1.000] 7.9303 [1.000] -[kpt 3 10 6] 9.6365 [1.000] 9.6365 [1.000] 9.8987 [1.000] 9.8987 [1.000] 9.9126 [1.000] -[kpt 3 10 7] 9.9126 [1.000] 11.0785 [1.000] 11.0786 [1.000] 11.3589 [1.000] 11.3589 [1.000] -[kpt 3 10 8] 12.1154 [1.000] 12.1154 [1.000] 12.5632 [1.000] 12.5632 [1.000] 12.7227 [1.000] -[kpt 3 10 9] 12.7227 [1.000] 14.7266 [1.000] 14.7266 [1.000] 16.3268 [0.000] 16.3268 [0.000] -[kpt 3 10 10] 17.9621 [0.000] 17.9621 [0.000] 22.5277 [0.000] 22.5277 [0.000] 22.6902 [0.000] -[kpt 3 10 11] 22.6902 [0.000] +[kpt 3 10 0] -89.0251 [1.000] -89.0251 [1.000] -87.4903 [1.000] -87.4903 [1.000] -49.9808 [1.000] +[kpt 3 10 1] -49.9807 [1.000] -49.9806 [1.000] -49.9805 [1.000] -49.9795 [1.000] -49.9794 [1.000] +[kpt 3 10 2] -48.1496 [1.000] -48.1496 [1.000] -48.1494 [1.000] -48.1494 [1.000] -48.1474 [1.000] +[kpt 3 10 3] -48.1474 [1.000] -3.0498 [1.000] -3.0498 [1.000] -2.6230 [1.000] -2.6230 [1.000] +[kpt 3 10 4] 6.5638 [1.000] 6.5638 [1.000] 6.6958 [1.000] 6.6958 [1.000] 7.2954 [1.000] +[kpt 3 10 5] 7.2954 [1.000] 7.8749 [1.000] 7.8749 [1.000] 7.9302 [1.000] 7.9302 [1.000] +[kpt 3 10 6] 9.6366 [1.000] 9.6366 [1.000] 9.8987 [1.000] 9.8987 [1.000] 9.9126 [1.000] +[kpt 3 10 7] 9.9126 [1.000] 11.0785 [1.000] 11.0785 [1.000] 11.3590 [1.000] 11.3590 [1.000] +[kpt 3 10 8] 12.1155 [1.000] 12.1155 [1.000] 12.5633 [1.000] 12.5633 [1.000] 12.7228 [1.000] +[kpt 3 10 9] 12.7228 [1.000] 14.7267 [1.000] 14.7267 [1.000] 16.3272 [0.000] 16.3272 [0.000] +[kpt 3 10 10] 17.9624 [0.000] 17.9624 [0.000] 22.5277 [0.000] 22.5277 [0.000] 22.6903 [0.000] +[kpt 3 10 11] 22.6903 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 10 0] -89.0247 [1.000] -89.0247 [1.000] -87.4901 [1.000] -87.4900 [1.000] -49.9805 [1.000] -[kpt 3 10 1] -49.9805 [1.000] -49.9802 [1.000] -49.9802 [1.000] -49.9792 [1.000] -49.9792 [1.000] -[kpt 3 10 2] -48.1496 [1.000] -48.1495 [1.000] -48.1493 [1.000] -48.1493 [1.000] -48.1473 [1.000] -[kpt 3 10 3] -48.1473 [1.000] -3.0498 [1.000] -3.0498 [1.000] -2.6230 [1.000] -2.6230 [1.000] -[kpt 3 10 4] 6.5637 [1.000] 6.5638 [1.000] 6.6957 [1.000] 6.6957 [1.000] 7.2954 [1.000] -[kpt 3 10 5] 7.2954 [1.000] 7.8749 [1.000] 7.8750 [1.000] 7.9302 [1.000] 7.9303 [1.000] -[kpt 3 10 6] 9.6365 [1.000] 9.6365 [1.000] 9.8987 [1.000] 9.8987 [1.000] 9.9126 [1.000] -[kpt 3 10 7] 9.9126 [1.000] 11.0786 [1.000] 11.0786 [1.000] 11.3589 [1.000] 11.3589 [1.000] -[kpt 3 10 8] 12.1154 [1.000] 12.1154 [1.000] 12.5632 [1.000] 12.5632 [1.000] 12.7227 [1.000] -[kpt 3 10 9] 12.7227 [1.000] 14.7266 [1.000] 14.7266 [1.000] 16.3268 [0.000] 16.3268 [0.000] -[kpt 3 10 10] 17.9621 [0.000] 17.9621 [0.000] 22.5277 [0.000] 22.5277 [0.000] 22.6902 [0.000] -[kpt 3 10 11] 22.6902 [0.000] +[kpt 3 10 0] -89.0251 [1.000] -89.0251 [1.000] -87.4903 [1.000] -87.4903 [1.000] -49.9808 [1.000] +[kpt 3 10 1] -49.9807 [1.000] -49.9805 [1.000] -49.9805 [1.000] -49.9795 [1.000] -49.9795 [1.000] +[kpt 3 10 2] -48.1496 [1.000] -48.1496 [1.000] -48.1494 [1.000] -48.1494 [1.000] -48.1474 [1.000] +[kpt 3 10 3] -48.1474 [1.000] -3.0498 [1.000] -3.0498 [1.000] -2.6230 [1.000] -2.6230 [1.000] +[kpt 3 10 4] 6.5638 [1.000] 6.5638 [1.000] 6.6958 [1.000] 6.6958 [1.000] 7.2954 [1.000] +[kpt 3 10 5] 7.2954 [1.000] 7.8749 [1.000] 7.8749 [1.000] 7.9302 [1.000] 7.9302 [1.000] +[kpt 3 10 6] 9.6366 [1.000] 9.6366 [1.000] 9.8987 [1.000] 9.8987 [1.000] 9.9126 [1.000] +[kpt 3 10 7] 9.9126 [1.000] 11.0785 [1.000] 11.0785 [1.000] 11.3590 [1.000] 11.3590 [1.000] +[kpt 3 10 8] 12.1155 [1.000] 12.1155 [1.000] 12.5633 [1.000] 12.5633 [1.000] 12.7228 [1.000] +[kpt 3 10 9] 12.7228 [1.000] 14.7267 [1.000] 14.7267 [1.000] 16.3271 [0.000] 16.3272 [0.000] +[kpt 3 10 10] 17.9624 [0.000] 17.9624 [0.000] 22.5277 [0.000] 22.5277 [0.000] 22.6903 [0.000] +[kpt 3 10 11] 22.6903 [0.000] @@ -1292,33 +1295,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 4 10 0] -89.0247 [1.000] -89.0247 [1.000] -87.4900 [1.000] -87.4900 [1.000] -49.9872 [1.000] -[kpt 4 10 1] -49.9872 [1.000] -49.9824 [1.000] -49.9824 [1.000] -49.9696 [1.000] -49.9696 [1.000] -[kpt 4 10 2] -48.1582 [1.000] -48.1581 [1.000] -48.1507 [1.000] -48.1507 [1.000] -48.1381 [1.000] -[kpt 4 10 3] -48.1381 [1.000] -2.9247 [1.000] -2.9247 [1.000] -2.7498 [1.000] -2.7498 [1.000] -[kpt 4 10 4] 6.3575 [1.000] 6.3575 [1.000] 6.6745 [1.000] 6.6745 [1.000] 7.6413 [1.000] -[kpt 4 10 5] 7.6413 [1.000] 7.7666 [1.000] 7.7666 [1.000] 8.3595 [1.000] 8.3595 [1.000] -[kpt 4 10 6] 9.1619 [1.000] 9.1619 [1.000] 9.2351 [1.000] 9.2351 [1.000] 10.4322 [1.000] -[kpt 4 10 7] 10.4322 [1.000] 11.3864 [1.000] 11.3864 [1.000] 11.5934 [1.000] 11.5934 [1.000] -[kpt 4 10 8] 11.8337 [1.000] 11.8337 [1.000] 12.4325 [1.000] 12.4325 [1.000] 12.7987 [1.000] -[kpt 4 10 9] 12.7987 [1.000] 14.6915 [1.000] 14.6915 [1.000] 16.3192 [0.000] 16.3192 [0.000] -[kpt 4 10 10] 17.9794 [0.000] 17.9794 [0.000] 22.5658 [0.000] 22.5658 [0.000] 22.6459 [0.000] -[kpt 4 10 11] 22.6459 [0.000] +[kpt 4 10 0] -89.0251 [1.000] -89.0251 [1.000] -87.4903 [1.000] -87.4903 [1.000] -49.9874 [1.000] +[kpt 4 10 1] -49.9874 [1.000] -49.9826 [1.000] -49.9826 [1.000] -49.9698 [1.000] -49.9698 [1.000] +[kpt 4 10 2] -48.1583 [1.000] -48.1583 [1.000] -48.1508 [1.000] -48.1508 [1.000] -48.1382 [1.000] +[kpt 4 10 3] -48.1382 [1.000] -2.9247 [1.000] -2.9247 [1.000] -2.7498 [1.000] -2.7498 [1.000] +[kpt 4 10 4] 6.3575 [1.000] 6.3575 [1.000] 6.6746 [1.000] 6.6746 [1.000] 7.6412 [1.000] +[kpt 4 10 5] 7.6412 [1.000] 7.7666 [1.000] 7.7666 [1.000] 8.3596 [1.000] 8.3596 [1.000] +[kpt 4 10 6] 9.1620 [1.000] 9.1620 [1.000] 9.2351 [1.000] 9.2351 [1.000] 10.4322 [1.000] +[kpt 4 10 7] 10.4322 [1.000] 11.3865 [1.000] 11.3865 [1.000] 11.5934 [1.000] 11.5934 [1.000] +[kpt 4 10 8] 11.8338 [1.000] 11.8338 [1.000] 12.4326 [1.000] 12.4326 [1.000] 12.7987 [1.000] +[kpt 4 10 9] 12.7988 [1.000] 14.6916 [1.000] 14.6916 [1.000] 16.3196 [0.000] 16.3196 [0.000] +[kpt 4 10 10] 17.9796 [0.000] 17.9796 [0.000] 22.5658 [0.000] 22.5659 [0.000] 22.6459 [0.000] +[kpt 4 10 11] 22.6460 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 10 0] -89.0247 [1.000] -89.0247 [1.000] -87.4901 [1.000] -87.4900 [1.000] -49.9871 [1.000] -[kpt 4 10 1] -49.9871 [1.000] -49.9824 [1.000] -49.9824 [1.000] -49.9695 [1.000] -49.9695 [1.000] -[kpt 4 10 2] -48.1582 [1.000] -48.1582 [1.000] -48.1508 [1.000] -48.1507 [1.000] -48.1381 [1.000] -[kpt 4 10 3] -48.1381 [1.000] -2.9247 [1.000] -2.9247 [1.000] -2.7498 [1.000] -2.7498 [1.000] -[kpt 4 10 4] 6.3575 [1.000] 6.3575 [1.000] 6.6745 [1.000] 6.6745 [1.000] 7.6413 [1.000] -[kpt 4 10 5] 7.6413 [1.000] 7.7666 [1.000] 7.7666 [1.000] 8.3595 [1.000] 8.3595 [1.000] -[kpt 4 10 6] 9.1619 [1.000] 9.1619 [1.000] 9.2352 [1.000] 9.2352 [1.000] 10.4322 [1.000] -[kpt 4 10 7] 10.4322 [1.000] 11.3863 [1.000] 11.3863 [1.000] 11.5934 [1.000] 11.5934 [1.000] -[kpt 4 10 8] 11.8337 [1.000] 11.8337 [1.000] 12.4325 [1.000] 12.4325 [1.000] 12.7987 [1.000] -[kpt 4 10 9] 12.7987 [1.000] 14.6915 [1.000] 14.6915 [1.000] 16.3192 [0.000] 16.3192 [0.000] -[kpt 4 10 10] 17.9793 [0.000] 17.9793 [0.000] 22.5658 [0.000] 22.5658 [0.000] 22.6459 [0.000] -[kpt 4 10 11] 22.6459 [0.000] +[kpt 4 10 0] -89.0251 [1.000] -89.0251 [1.000] -87.4903 [1.000] -87.4903 [1.000] -49.9874 [1.000] +[kpt 4 10 1] -49.9874 [1.000] -49.9826 [1.000] -49.9826 [1.000] -49.9698 [1.000] -49.9698 [1.000] +[kpt 4 10 2] -48.1583 [1.000] -48.1583 [1.000] -48.1509 [1.000] -48.1508 [1.000] -48.1382 [1.000] +[kpt 4 10 3] -48.1382 [1.000] -2.9247 [1.000] -2.9247 [1.000] -2.7498 [1.000] -2.7498 [1.000] +[kpt 4 10 4] 6.3575 [1.000] 6.3575 [1.000] 6.6746 [1.000] 6.6746 [1.000] 7.6412 [1.000] +[kpt 4 10 5] 7.6412 [1.000] 7.7666 [1.000] 7.7666 [1.000] 8.3596 [1.000] 8.3596 [1.000] +[kpt 4 10 6] 9.1620 [1.000] 9.1620 [1.000] 9.2351 [1.000] 9.2351 [1.000] 10.4322 [1.000] +[kpt 4 10 7] 10.4322 [1.000] 11.3864 [1.000] 11.3864 [1.000] 11.5934 [1.000] 11.5934 [1.000] +[kpt 4 10 8] 11.8338 [1.000] 11.8338 [1.000] 12.4326 [1.000] 12.4326 [1.000] 12.7987 [1.000] +[kpt 4 10 9] 12.7987 [1.000] 14.6916 [1.000] 14.6916 [1.000] 16.3195 [0.000] 16.3196 [0.000] +[kpt 4 10 10] 17.9796 [0.000] 17.9797 [0.000] 22.5658 [0.000] 22.5659 [0.000] 22.6460 [0.000] +[kpt 4 10 11] 22.6460 [0.000] @@ -1328,140 +1331,140 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 5 10 0] -89.0291 [1.000] -89.0290 [1.000] -87.4944 [1.000] -87.4944 [1.000] -49.9874 [1.000] -[kpt 5 10 1] -49.9874 [1.000] -49.9805 [1.000] -49.9804 [1.000] -49.9697 [1.000] -49.9697 [1.000] -[kpt 5 10 2] -48.1569 [1.000] -48.1569 [1.000] -48.1485 [1.000] -48.1485 [1.000] -48.1378 [1.000] -[kpt 5 10 3] -48.1378 [1.000] -2.6685 [1.000] -2.6685 [1.000] -2.5388 [1.000] -2.5388 [1.000] -[kpt 5 10 4] 5.7733 [1.000] 5.7733 [1.000] 5.7841 [1.000] 5.7841 [1.000] 6.5285 [1.000] -[kpt 5 10 5] 6.5285 [1.000] 6.5441 [1.000] 6.5441 [1.000] 8.8954 [1.000] 8.8954 [1.000] -[kpt 5 10 6] 9.4873 [1.000] 9.4873 [1.000] 9.7264 [1.000] 9.7264 [1.000] 10.5382 [1.000] -[kpt 5 10 7] 10.5382 [1.000] 11.6403 [1.000] 11.6403 [1.000] 11.8859 [1.000] 11.8859 [1.000] -[kpt 5 10 8] 11.9924 [1.000] 11.9924 [1.000] 12.1850 [1.000] 12.1850 [1.000] 14.9118 [1.000] -[kpt 5 10 9] 14.9118 [1.000] 14.9297 [1.000] 14.9297 [1.000] 17.9941 [0.000] 17.9941 [0.000] -[kpt 5 10 10] 18.0077 [0.000] 18.0077 [0.000] 20.9262 [0.000] 20.9262 [0.000] 21.0063 [0.000] +[kpt 5 10 0] -89.0295 [1.000] -89.0295 [1.000] -87.4947 [1.000] -87.4947 [1.000] -49.9876 [1.000] +[kpt 5 10 1] -49.9876 [1.000] -49.9807 [1.000] -49.9807 [1.000] -49.9700 [1.000] -49.9700 [1.000] +[kpt 5 10 2] -48.1571 [1.000] -48.1570 [1.000] -48.1487 [1.000] -48.1487 [1.000] -48.1380 [1.000] +[kpt 5 10 3] -48.1380 [1.000] -2.6685 [1.000] -2.6685 [1.000] -2.5388 [1.000] -2.5388 [1.000] +[kpt 5 10 4] 5.7732 [1.000] 5.7732 [1.000] 5.7841 [1.000] 5.7841 [1.000] 6.5286 [1.000] +[kpt 5 10 5] 6.5286 [1.000] 6.5442 [1.000] 6.5442 [1.000] 8.8953 [1.000] 8.8953 [1.000] +[kpt 5 10 6] 9.4873 [1.000] 9.4873 [1.000] 9.7263 [1.000] 9.7263 [1.000] 10.5383 [1.000] +[kpt 5 10 7] 10.5383 [1.000] 11.6403 [1.000] 11.6403 [1.000] 11.8859 [1.000] 11.8859 [1.000] +[kpt 5 10 8] 11.9924 [1.000] 11.9924 [1.000] 12.1851 [1.000] 12.1851 [1.000] 14.9119 [1.000] +[kpt 5 10 9] 14.9119 [1.000] 14.9298 [1.000] 14.9298 [1.000] 17.9944 [0.000] 17.9944 [0.000] +[kpt 5 10 10] 18.0080 [0.000] 18.0080 [0.000] 20.9262 [0.000] 20.9262 [0.000] 21.0063 [0.000] [kpt 5 10 11] 21.0063 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 10 0] -89.0290 [1.000] -89.0290 [1.000] -87.4945 [1.000] -87.4945 [1.000] -49.9873 [1.000] -[kpt 5 10 1] -49.9873 [1.000] -49.9804 [1.000] -49.9804 [1.000] -49.9697 [1.000] -49.9697 [1.000] -[kpt 5 10 2] -48.1569 [1.000] -48.1569 [1.000] -48.1486 [1.000] -48.1485 [1.000] -48.1378 [1.000] -[kpt 5 10 3] -48.1378 [1.000] -2.6685 [1.000] -2.6685 [1.000] -2.5388 [1.000] -2.5388 [1.000] -[kpt 5 10 4] 5.7733 [1.000] 5.7733 [1.000] 5.7841 [1.000] 5.7841 [1.000] 6.5285 [1.000] -[kpt 5 10 5] 6.5285 [1.000] 6.5441 [1.000] 6.5441 [1.000] 8.8954 [1.000] 8.8954 [1.000] -[kpt 5 10 6] 9.4873 [1.000] 9.4873 [1.000] 9.7264 [1.000] 9.7264 [1.000] 10.5382 [1.000] -[kpt 5 10 7] 10.5382 [1.000] 11.6403 [1.000] 11.6403 [1.000] 11.8858 [1.000] 11.8859 [1.000] -[kpt 5 10 8] 11.9924 [1.000] 11.9924 [1.000] 12.1850 [1.000] 12.1850 [1.000] 14.9118 [1.000] -[kpt 5 10 9] 14.9118 [1.000] 14.9297 [1.000] 14.9297 [1.000] 17.9940 [0.000] 17.9941 [0.000] -[kpt 5 10 10] 18.0077 [0.000] 18.0077 [0.000] 20.9262 [0.000] 20.9262 [0.000] 21.0063 [0.000] +[kpt 5 10 0] -89.0295 [1.000] -89.0295 [1.000] -87.4948 [1.000] -87.4947 [1.000] -49.9876 [1.000] +[kpt 5 10 1] -49.9876 [1.000] -49.9807 [1.000] -49.9807 [1.000] -49.9699 [1.000] -49.9699 [1.000] +[kpt 5 10 2] -48.1571 [1.000] -48.1571 [1.000] -48.1487 [1.000] -48.1487 [1.000] -48.1380 [1.000] +[kpt 5 10 3] -48.1380 [1.000] -2.6685 [1.000] -2.6685 [1.000] -2.5388 [1.000] -2.5388 [1.000] +[kpt 5 10 4] 5.7732 [1.000] 5.7733 [1.000] 5.7841 [1.000] 5.7841 [1.000] 6.5286 [1.000] +[kpt 5 10 5] 6.5286 [1.000] 6.5442 [1.000] 6.5442 [1.000] 8.8953 [1.000] 8.8953 [1.000] +[kpt 5 10 6] 9.4873 [1.000] 9.4873 [1.000] 9.7263 [1.000] 9.7263 [1.000] 10.5383 [1.000] +[kpt 5 10 7] 10.5383 [1.000] 11.6403 [1.000] 11.6403 [1.000] 11.8859 [1.000] 11.8859 [1.000] +[kpt 5 10 8] 11.9924 [1.000] 11.9924 [1.000] 12.1851 [1.000] 12.1851 [1.000] 14.9119 [1.000] +[kpt 5 10 9] 14.9119 [1.000] 14.9298 [1.000] 14.9298 [1.000] 17.9943 [0.000] 17.9944 [0.000] +[kpt 5 10 10] 18.0080 [0.000] 18.0080 [0.000] 20.9262 [0.000] 20.9262 [0.000] 21.0063 [0.000] [kpt 5 10 11] 21.0063 [0.000] Total charge in supercell = 96.00000000 - quench: [md: 0/100 scf: 10/100 step time: 1.90 scf time: 27.33 secs RMS[dV]: 1.36e-04 RMS[+U_occ]: 1.16e-05] + quench: [md: 0/100 scf: 10/100 step time: 2.04 scf time: 28.40 secs RMS[dV]: 1.35e-04 RMS[+U_occ]: 1.16e-05] -average potential = -1.61e-15 +average potential = -2.64e-15 Davidson converged in 4 steps Davidson converged in 4 steps Davidson converged in 4 steps -FERMI ENERGY = 15.28451625 eV -@@ EIGENVALUE SUM = -49.397005 Ha +FERMI ENERGY = 15.28447992 eV +@@ EIGENVALUE SUM = -49.397171 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -176.533704 Ha -@@ VXC = -95.925248 Ha -@@ EXC = -72.980620 Ha -@@ HUBBARD ENERGY = 0.159850 Ha -@@ TOTAL ENERGY = -677.736813 Ha -@@ estimated error = 1.44e-07 Ha +@@ ELECTROSTATIC = -176.533008 Ha +@@ VXC = -95.925105 Ha +@@ EXC = -72.980512 Ha +@@ HUBBARD ENERGY = 0.159849 Ha +@@ TOTAL ENERGY = -677.736321 Ha +@@ estimated error = 1.39e-07 Ha @@ TOTAL MAGNETIZATION = 0.00000000 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 7.62828988 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 7.62806015 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 11/100 step time: 3.31 scf time: 30.64 secs RMS[dV]: 1.20e-04 RMS[+U_occ]: 4.21e-05] + quench: [md: 0/100 scf: 11/100 step time: 3.17 scf time: 31.57 secs RMS[dV]: 1.23e-04 RMS[+U_occ]: 4.29e-05] -average potential = -2.53e-15 +average potential = 6.98e-16 +Davidson converged in 3 steps Davidson converged in 3 steps -Davidson converged in 4 steps Davidson converged in 3 steps -FERMI ENERGY = 15.28340602 eV -@@ EIGENVALUE SUM = -49.390919 Ha +FERMI ENERGY = 15.28342228 eV +@@ EIGENVALUE SUM = -49.391065 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -176.539894 Ha -@@ VXC = -95.925369 Ha -@@ EXC = -72.980730 Ha -@@ HUBBARD ENERGY = 0.159858 Ha -@@ TOTAL ENERGY = -677.736815 Ha -@@ estimated error = 3.05e-07 Ha +@@ ELECTROSTATIC = -176.539226 Ha +@@ VXC = -95.925250 Ha +@@ EXC = -72.980640 Ha +@@ HUBBARD ENERGY = 0.159856 Ha +@@ TOTAL ENERGY = -677.736324 Ha +@@ estimated error = 3.20e-07 Ha @@ TOTAL MAGNETIZATION = 0.00000000 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 7.60690816 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 7.60741134 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 12/100 step time: 2.51 scf time: 33.15 secs RMS[dV]: 9.04e-05 RMS[+U_occ]: 4.36e-06] + quench: [md: 0/100 scf: 12/100 step time: 2.65 scf time: 34.22 secs RMS[dV]: 8.89e-05 RMS[+U_occ]: 4.39e-06] -average potential = 2.19e-15 +average potential = 1.75e-15 Davidson converged in 3 steps Davidson converged in 4 steps Davidson converged in 3 steps -FERMI ENERGY = 15.28277145 eV -@@ EIGENVALUE SUM = -49.393902 Ha +FERMI ENERGY = 15.28277190 eV +@@ EIGENVALUE SUM = -49.393956 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -176.536751 Ha -@@ VXC = -95.924823 Ha -@@ EXC = -72.980322 Ha -@@ HUBBARD ENERGY = 0.159897 Ha -@@ TOTAL ENERGY = -677.736816 Ha -@@ estimated error = 6.10e-08 Ha -@@ TOTAL MAGNETIZATION = 0.00000000 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 7.60235968 Bohr mag/cell +@@ ELECTROSTATIC = -176.536175 Ha +@@ VXC = -95.924707 Ha +@@ EXC = -72.980234 Ha +@@ HUBBARD ENERGY = 0.159894 Ha +@@ TOTAL ENERGY = -677.736324 Ha +@@ estimated error = 5.86e-08 Ha +@@ TOTAL MAGNETIZATION = -0.00000000 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 7.60252577 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 13/100 step time: 2.85 scf time: 36.00 secs RMS[dV]: 2.53e-05 RMS[+U_occ]: 1.53e-05] + quench: [md: 0/100 scf: 13/100 step time: 2.83 scf time: 37.05 secs RMS[dV]: 2.60e-05 RMS[+U_occ]: 1.51e-05] -average potential = 2.28e-15 +average potential = -3.43e-16 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 15.28230967 eV -@@ EIGENVALUE SUM = -49.392692 Ha +FERMI ENERGY = 15.28231941 eV +@@ EIGENVALUE SUM = -49.392832 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -176.537989 Ha -@@ VXC = -95.924797 Ha -@@ EXC = -72.980307 Ha -@@ HUBBARD ENERGY = 0.159906 Ha -@@ TOTAL ENERGY = -677.736816 Ha -@@ estimated error = 5.66e-08 Ha +@@ ELECTROSTATIC = -176.537324 Ha +@@ VXC = -95.924675 Ha +@@ EXC = -72.980215 Ha +@@ HUBBARD ENERGY = 0.159903 Ha +@@ TOTAL ENERGY = -677.736325 Ha +@@ estimated error = 5.29e-08 Ha @@ TOTAL MAGNETIZATION = -0.00000000 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 7.59679373 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 7.59715073 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 14/100 step time: 2.32 scf time: 38.32 secs RMS[dV]: 3.80e-05 RMS[+U_occ]: 3.22e-06] + quench: [md: 0/100 scf: 14/100 step time: 2.51 scf time: 39.57 secs RMS[dV]: 3.69e-05 RMS[+U_occ]: 3.32e-06] -average potential = 2.30e-16 +average potential = 8.20e-16 Davidson converged in 4 steps Davidson converged in 4 steps Davidson converged in 4 steps -FERMI ENERGY = 15.28204086 eV -@@ EIGENVALUE SUM = -49.391776 Ha +FERMI ENERGY = 15.28203888 eV +@@ EIGENVALUE SUM = -49.391879 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -176.538914 Ha -@@ VXC = -95.924841 Ha -@@ EXC = -72.980343 Ha -@@ HUBBARD ENERGY = 0.159908 Ha -@@ TOTAL ENERGY = -677.736816 Ha -@@ estimated error = 8.27e-09 Ha -@@ TOTAL MAGNETIZATION = 0.00000000 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 7.59392281 Bohr mag/cell +@@ ELECTROSTATIC = -176.538286 Ha +@@ VXC = -95.924718 Ha +@@ EXC = -72.980250 Ha +@@ HUBBARD ENERGY = 0.159905 Ha +@@ TOTAL ENERGY = -677.736325 Ha +@@ estimated error = 8.91e-09 Ha +@@ TOTAL MAGNETIZATION = -0.00000000 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 7.59408129 Bohr mag/cell Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 4 files = 12.9 Mb -WriteData: writing took 0.1 seconds, writing speed 91.035 Mbps +WriteData: writing took 0.1 seconds, writing speed 93.320 Mbps WriteRestart: writing took 0.3 seconds @@ -1470,32 +1473,32 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 15 0] -89.0171 [1.000] -89.0144 [1.000] -87.4930 [1.000] -87.4925 [1.000] -49.9795 [1.000] -[kpt 0 15 1] -49.9795 [1.000] -49.9760 [1.000] -49.9735 [1.000] -49.9654 [1.000] -49.9654 [1.000] -[kpt 0 15 2] -48.1592 [1.000] -48.1592 [1.000] -48.1541 [1.000] -48.1516 [1.000] -48.1438 [1.000] -[kpt 0 15 3] -48.1438 [1.000] -4.1901 [1.000] -3.1975 [1.000] -2.8364 [1.000] -2.4578 [1.000] -[kpt 0 15 4] 7.8499 [1.000] 7.9455 [1.000] 7.9455 [1.000] 8.3414 [1.000] 8.7231 [1.000] -[kpt 0 15 5] 8.7231 [1.000] 8.7266 [1.000] 8.8209 [1.000] 8.8729 [1.000] 8.9128 [1.000] -[kpt 0 15 6] 8.9128 [1.000] 9.3436 [1.000] 9.3738 [1.000] 9.7661 [1.000] 10.5059 [1.000] -[kpt 0 15 7] 10.5059 [1.000] 10.6173 [1.000] 10.6173 [1.000] 10.9988 [1.000] 11.5341 [1.000] -[kpt 0 15 8] 11.5644 [1.000] 11.5644 [1.000] 11.5778 [1.000] 11.5778 [1.000] 11.6128 [1.000] -[kpt 0 15 9] 13.0010 [1.000] 13.0101 [1.000] 13.0101 [1.000] 15.7855 [0.000] 16.0904 [0.000] -[kpt 0 15 10] 16.1094 [0.000] 16.3792 [0.000] 17.1387 [0.000] 21.1698 [0.000] 21.3875 [0.000] +[kpt 0 15 0] -89.0174 [1.000] -89.0147 [1.000] -87.4933 [1.000] -87.4927 [1.000] -49.9797 [1.000] +[kpt 0 15 1] -49.9797 [1.000] -49.9761 [1.000] -49.9736 [1.000] -49.9655 [1.000] -49.9655 [1.000] +[kpt 0 15 2] -48.1593 [1.000] -48.1593 [1.000] -48.1542 [1.000] -48.1517 [1.000] -48.1439 [1.000] +[kpt 0 15 3] -48.1439 [1.000] -4.1902 [1.000] -3.1975 [1.000] -2.8364 [1.000] -2.4578 [1.000] +[kpt 0 15 4] 7.8499 [1.000] 7.9455 [1.000] 7.9455 [1.000] 8.3417 [1.000] 8.7232 [1.000] +[kpt 0 15 5] 8.7232 [1.000] 8.7266 [1.000] 8.8212 [1.000] 8.8732 [1.000] 8.9128 [1.000] +[kpt 0 15 6] 8.9128 [1.000] 9.3439 [1.000] 9.3738 [1.000] 9.7661 [1.000] 10.5059 [1.000] +[kpt 0 15 7] 10.5059 [1.000] 10.6173 [1.000] 10.6173 [1.000] 10.9989 [1.000] 11.5341 [1.000] +[kpt 0 15 8] 11.5644 [1.000] 11.5644 [1.000] 11.5778 [1.000] 11.5778 [1.000] 11.6129 [1.000] +[kpt 0 15 9] 13.0011 [1.000] 13.0102 [1.000] 13.0102 [1.000] 15.7858 [0.000] 16.0908 [0.000] +[kpt 0 15 10] 16.1097 [0.000] 16.3796 [0.000] 17.1387 [0.000] 21.1697 [0.000] 21.3875 [0.000] [kpt 0 15 11] 21.5946 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 15 0] -89.0171 [1.000] -89.0144 [1.000] -87.4930 [1.000] -87.4925 [1.000] -49.9795 [1.000] -[kpt 0 15 1] -49.9795 [1.000] -49.9760 [1.000] -49.9735 [1.000] -49.9654 [1.000] -49.9654 [1.000] -[kpt 0 15 2] -48.1592 [1.000] -48.1592 [1.000] -48.1541 [1.000] -48.1516 [1.000] -48.1438 [1.000] -[kpt 0 15 3] -48.1438 [1.000] -4.1901 [1.000] -3.1975 [1.000] -2.8364 [1.000] -2.4578 [1.000] -[kpt 0 15 4] 7.8499 [1.000] 7.9455 [1.000] 7.9455 [1.000] 8.3414 [1.000] 8.7231 [1.000] -[kpt 0 15 5] 8.7231 [1.000] 8.7266 [1.000] 8.8209 [1.000] 8.8729 [1.000] 8.9128 [1.000] -[kpt 0 15 6] 8.9128 [1.000] 9.3436 [1.000] 9.3738 [1.000] 9.7661 [1.000] 10.5059 [1.000] -[kpt 0 15 7] 10.5059 [1.000] 10.6173 [1.000] 10.6173 [1.000] 10.9988 [1.000] 11.5341 [1.000] -[kpt 0 15 8] 11.5644 [1.000] 11.5644 [1.000] 11.5778 [1.000] 11.5778 [1.000] 11.6128 [1.000] -[kpt 0 15 9] 13.0010 [1.000] 13.0101 [1.000] 13.0101 [1.000] 15.7855 [0.000] 16.0904 [0.000] -[kpt 0 15 10] 16.1094 [0.000] 16.3792 [0.000] 17.1387 [0.000] 21.1698 [0.000] 21.3875 [0.000] +[kpt 0 15 0] -89.0174 [1.000] -89.0147 [1.000] -87.4933 [1.000] -87.4927 [1.000] -49.9797 [1.000] +[kpt 0 15 1] -49.9797 [1.000] -49.9761 [1.000] -49.9736 [1.000] -49.9655 [1.000] -49.9655 [1.000] +[kpt 0 15 2] -48.1593 [1.000] -48.1593 [1.000] -48.1542 [1.000] -48.1517 [1.000] -48.1439 [1.000] +[kpt 0 15 3] -48.1439 [1.000] -4.1902 [1.000] -3.1975 [1.000] -2.8364 [1.000] -2.4578 [1.000] +[kpt 0 15 4] 7.8499 [1.000] 7.9455 [1.000] 7.9455 [1.000] 8.3417 [1.000] 8.7232 [1.000] +[kpt 0 15 5] 8.7232 [1.000] 8.7266 [1.000] 8.8212 [1.000] 8.8732 [1.000] 8.9128 [1.000] +[kpt 0 15 6] 8.9128 [1.000] 9.3439 [1.000] 9.3738 [1.000] 9.7661 [1.000] 10.5059 [1.000] +[kpt 0 15 7] 10.5059 [1.000] 10.6173 [1.000] 10.6173 [1.000] 10.9989 [1.000] 11.5341 [1.000] +[kpt 0 15 8] 11.5644 [1.000] 11.5644 [1.000] 11.5778 [1.000] 11.5778 [1.000] 11.6129 [1.000] +[kpt 0 15 9] 13.0011 [1.000] 13.0102 [1.000] 13.0102 [1.000] 15.7858 [0.000] 16.0908 [0.000] +[kpt 0 15 10] 16.1097 [0.000] 16.3796 [0.000] 17.1387 [0.000] 21.1697 [0.000] 21.3875 [0.000] [kpt 0 15 11] 21.5946 [0.000] @@ -1506,32 +1509,32 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 15 0] -89.0180 [1.000] -89.0154 [1.000] -87.4921 [1.000] -87.4904 [1.000] -49.9813 [1.000] -[kpt 1 15 1] -49.9813 [1.000] -49.9758 [1.000] -49.9724 [1.000] -49.9658 [1.000] -49.9658 [1.000] -[kpt 1 15 2] -48.1611 [1.000] -48.1611 [1.000] -48.1543 [1.000] -48.1535 [1.000] -48.1443 [1.000] -[kpt 1 15 3] -48.1443 [1.000] -3.6079 [1.000] -3.1768 [1.000] -3.1508 [1.000] -2.0897 [1.000] -[kpt 1 15 4] 6.7350 [1.000] 7.0035 [1.000] 7.6652 [1.000] 7.6652 [1.000] 8.0662 [1.000] -[kpt 1 15 5] 8.2135 [1.000] 8.2135 [1.000] 8.3403 [1.000] 8.8531 [1.000] 8.8531 [1.000] -[kpt 1 15 6] 9.1469 [1.000] 9.3522 [1.000] 9.7519 [1.000] 9.7656 [1.000] 9.8102 [1.000] +[kpt 1 15 0] -89.0183 [1.000] -89.0157 [1.000] -87.4923 [1.000] -87.4907 [1.000] -49.9814 [1.000] +[kpt 1 15 1] -49.9814 [1.000] -49.9760 [1.000] -49.9726 [1.000] -49.9660 [1.000] -49.9660 [1.000] +[kpt 1 15 2] -48.1612 [1.000] -48.1612 [1.000] -48.1544 [1.000] -48.1536 [1.000] -48.1444 [1.000] +[kpt 1 15 3] -48.1444 [1.000] -3.6080 [1.000] -3.1769 [1.000] -3.1508 [1.000] -2.0898 [1.000] +[kpt 1 15 4] 6.7352 [1.000] 7.0036 [1.000] 7.6652 [1.000] 7.6652 [1.000] 8.0662 [1.000] +[kpt 1 15 5] 8.2135 [1.000] 8.2135 [1.000] 8.3406 [1.000] 8.8531 [1.000] 8.8531 [1.000] +[kpt 1 15 6] 9.1469 [1.000] 9.3525 [1.000] 9.7519 [1.000] 9.7656 [1.000] 9.8102 [1.000] [kpt 1 15 7] 9.8102 [1.000] 10.5431 [1.000] 10.9984 [1.000] 11.3569 [1.000] 11.3569 [1.000] -[kpt 1 15 8] 11.7393 [1.000] 11.7393 [1.000] 12.1015 [1.000] 12.7090 [1.000] 12.8487 [1.000] -[kpt 1 15 9] 12.8487 [1.000] 12.8510 [1.000] 12.8510 [1.000] 15.7820 [0.000] 16.3727 [0.000] -[kpt 1 15 10] 16.5614 [0.000] 16.8597 [0.000] 20.8996 [0.000] 21.2801 [0.000] 23.6663 [0.000] +[kpt 1 15 8] 11.7393 [1.000] 11.7393 [1.000] 12.1016 [1.000] 12.7091 [1.000] 12.8487 [1.000] +[kpt 1 15 9] 12.8487 [1.000] 12.8510 [1.000] 12.8510 [1.000] 15.7823 [0.000] 16.3731 [0.000] +[kpt 1 15 10] 16.5617 [0.000] 16.8600 [0.000] 20.8996 [0.000] 21.2802 [0.000] 23.6663 [0.000] [kpt 1 15 11] 24.1214 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 15 0] -89.0180 [1.000] -89.0154 [1.000] -87.4921 [1.000] -87.4904 [1.000] -49.9813 [1.000] -[kpt 1 15 1] -49.9813 [1.000] -49.9758 [1.000] -49.9724 [1.000] -49.9658 [1.000] -49.9658 [1.000] -[kpt 1 15 2] -48.1611 [1.000] -48.1611 [1.000] -48.1543 [1.000] -48.1535 [1.000] -48.1443 [1.000] -[kpt 1 15 3] -48.1443 [1.000] -3.6079 [1.000] -3.1768 [1.000] -3.1508 [1.000] -2.0897 [1.000] -[kpt 1 15 4] 6.7350 [1.000] 7.0035 [1.000] 7.6652 [1.000] 7.6652 [1.000] 8.0662 [1.000] -[kpt 1 15 5] 8.2135 [1.000] 8.2135 [1.000] 8.3403 [1.000] 8.8531 [1.000] 8.8531 [1.000] -[kpt 1 15 6] 9.1469 [1.000] 9.3522 [1.000] 9.7519 [1.000] 9.7656 [1.000] 9.8102 [1.000] +[kpt 1 15 0] -89.0183 [1.000] -89.0157 [1.000] -87.4923 [1.000] -87.4907 [1.000] -49.9814 [1.000] +[kpt 1 15 1] -49.9814 [1.000] -49.9760 [1.000] -49.9726 [1.000] -49.9660 [1.000] -49.9660 [1.000] +[kpt 1 15 2] -48.1612 [1.000] -48.1612 [1.000] -48.1544 [1.000] -48.1536 [1.000] -48.1444 [1.000] +[kpt 1 15 3] -48.1444 [1.000] -3.6080 [1.000] -3.1769 [1.000] -3.1508 [1.000] -2.0898 [1.000] +[kpt 1 15 4] 6.7352 [1.000] 7.0036 [1.000] 7.6652 [1.000] 7.6652 [1.000] 8.0662 [1.000] +[kpt 1 15 5] 8.2135 [1.000] 8.2135 [1.000] 8.3406 [1.000] 8.8531 [1.000] 8.8531 [1.000] +[kpt 1 15 6] 9.1469 [1.000] 9.3525 [1.000] 9.7519 [1.000] 9.7656 [1.000] 9.8102 [1.000] [kpt 1 15 7] 9.8102 [1.000] 10.5431 [1.000] 10.9984 [1.000] 11.3569 [1.000] 11.3569 [1.000] -[kpt 1 15 8] 11.7393 [1.000] 11.7393 [1.000] 12.1015 [1.000] 12.7090 [1.000] 12.8487 [1.000] -[kpt 1 15 9] 12.8487 [1.000] 12.8510 [1.000] 12.8510 [1.000] 15.7820 [0.000] 16.3727 [0.000] -[kpt 1 15 10] 16.5614 [0.000] 16.8597 [0.000] 20.8996 [0.000] 21.2801 [0.000] 23.6663 [0.000] +[kpt 1 15 8] 11.7393 [1.000] 11.7393 [1.000] 12.1016 [1.000] 12.7091 [1.000] 12.8487 [1.000] +[kpt 1 15 9] 12.8487 [1.000] 12.8510 [1.000] 12.8510 [1.000] 15.7823 [0.000] 16.3731 [0.000] +[kpt 1 15 10] 16.5617 [0.000] 16.8600 [0.000] 20.8996 [0.000] 21.2802 [0.000] 23.6663 [0.000] [kpt 1 15 11] 24.1214 [0.000] @@ -1542,32 +1545,32 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 2 15 0] -89.0154 [1.000] -89.0154 [1.000] -87.4925 [1.000] -87.4925 [1.000] -49.9758 [1.000] -[kpt 2 15 1] -49.9758 [1.000] -49.9736 [1.000] -49.9736 [1.000] -49.9726 [1.000] -49.9726 [1.000] -[kpt 2 15 2] -48.1541 [1.000] -48.1541 [1.000] -48.1526 [1.000] -48.1526 [1.000] -48.1517 [1.000] -[kpt 2 15 3] -48.1517 [1.000] -3.3981 [1.000] -3.3981 [1.000] -2.6320 [1.000] -2.6320 [1.000] -[kpt 2 15 4] 6.8478 [1.000] 6.8478 [1.000] 7.8493 [1.000] 7.8493 [1.000] 7.8609 [1.000] -[kpt 2 15 5] 7.8609 [1.000] 8.4369 [1.000] 8.4369 [1.000] 8.8383 [1.000] 8.8383 [1.000] -[kpt 2 15 6] 9.3903 [1.000] 9.3904 [1.000] 9.4228 [1.000] 9.4229 [1.000] 10.1735 [1.000] -[kpt 2 15 7] 10.1735 [1.000] 10.5480 [1.000] 10.5480 [1.000] 11.5214 [1.000] 11.5214 [1.000] -[kpt 2 15 8] 11.5651 [1.000] 11.5651 [1.000] 12.4060 [1.000] 12.4060 [1.000] 12.8522 [1.000] -[kpt 2 15 9] 12.8522 [1.000] 12.8786 [1.000] 12.8786 [1.000] 16.1011 [0.000] 16.1011 [0.000] -[kpt 2 15 10] 16.7030 [0.000] 16.7030 [0.000] 21.0793 [0.000] 21.0793 [0.000] 23.9069 [0.000] +[kpt 2 15 0] -89.0157 [1.000] -89.0157 [1.000] -87.4928 [1.000] -87.4928 [1.000] -49.9760 [1.000] +[kpt 2 15 1] -49.9760 [1.000] -49.9737 [1.000] -49.9737 [1.000] -49.9728 [1.000] -49.9728 [1.000] +[kpt 2 15 2] -48.1542 [1.000] -48.1542 [1.000] -48.1528 [1.000] -48.1528 [1.000] -48.1519 [1.000] +[kpt 2 15 3] -48.1519 [1.000] -3.3981 [1.000] -3.3981 [1.000] -2.6321 [1.000] -2.6321 [1.000] +[kpt 2 15 4] 6.8479 [1.000] 6.8479 [1.000] 7.8493 [1.000] 7.8493 [1.000] 7.8609 [1.000] +[kpt 2 15 5] 7.8609 [1.000] 8.4369 [1.000] 8.4369 [1.000] 8.8386 [1.000] 8.8386 [1.000] +[kpt 2 15 6] 9.3904 [1.000] 9.3904 [1.000] 9.4229 [1.000] 9.4229 [1.000] 10.1735 [1.000] +[kpt 2 15 7] 10.1735 [1.000] 10.5480 [1.000] 10.5480 [1.000] 11.5215 [1.000] 11.5215 [1.000] +[kpt 2 15 8] 11.5651 [1.000] 11.5651 [1.000] 12.4061 [1.000] 12.4062 [1.000] 12.8522 [1.000] +[kpt 2 15 9] 12.8522 [1.000] 12.8786 [1.000] 12.8786 [1.000] 16.1015 [0.000] 16.1015 [0.000] +[kpt 2 15 10] 16.7033 [0.000] 16.7033 [0.000] 21.0793 [0.000] 21.0793 [0.000] 23.9069 [0.000] [kpt 2 15 11] 23.9069 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 15 0] -89.0154 [1.000] -89.0154 [1.000] -87.4925 [1.000] -87.4925 [1.000] -49.9758 [1.000] -[kpt 2 15 1] -49.9758 [1.000] -49.9736 [1.000] -49.9736 [1.000] -49.9726 [1.000] -49.9726 [1.000] -[kpt 2 15 2] -48.1541 [1.000] -48.1541 [1.000] -48.1526 [1.000] -48.1526 [1.000] -48.1517 [1.000] -[kpt 2 15 3] -48.1517 [1.000] -3.3981 [1.000] -3.3981 [1.000] -2.6320 [1.000] -2.6320 [1.000] -[kpt 2 15 4] 6.8478 [1.000] 6.8478 [1.000] 7.8493 [1.000] 7.8493 [1.000] 7.8609 [1.000] -[kpt 2 15 5] 7.8609 [1.000] 8.4369 [1.000] 8.4369 [1.000] 8.8383 [1.000] 8.8383 [1.000] -[kpt 2 15 6] 9.3903 [1.000] 9.3904 [1.000] 9.4228 [1.000] 9.4229 [1.000] 10.1735 [1.000] -[kpt 2 15 7] 10.1735 [1.000] 10.5480 [1.000] 10.5480 [1.000] 11.5214 [1.000] 11.5214 [1.000] -[kpt 2 15 8] 11.5651 [1.000] 11.5651 [1.000] 12.4060 [1.000] 12.4060 [1.000] 12.8522 [1.000] -[kpt 2 15 9] 12.8522 [1.000] 12.8786 [1.000] 12.8786 [1.000] 16.1011 [0.000] 16.1011 [0.000] -[kpt 2 15 10] 16.7030 [0.000] 16.7030 [0.000] 21.0793 [0.000] 21.0793 [0.000] 23.9069 [0.000] +[kpt 2 15 0] -89.0157 [1.000] -89.0157 [1.000] -87.4928 [1.000] -87.4928 [1.000] -49.9760 [1.000] +[kpt 2 15 1] -49.9760 [1.000] -49.9737 [1.000] -49.9737 [1.000] -49.9728 [1.000] -49.9728 [1.000] +[kpt 2 15 2] -48.1542 [1.000] -48.1542 [1.000] -48.1528 [1.000] -48.1528 [1.000] -48.1519 [1.000] +[kpt 2 15 3] -48.1519 [1.000] -3.3981 [1.000] -3.3981 [1.000] -2.6321 [1.000] -2.6321 [1.000] +[kpt 2 15 4] 6.8479 [1.000] 6.8479 [1.000] 7.8493 [1.000] 7.8493 [1.000] 7.8609 [1.000] +[kpt 2 15 5] 7.8609 [1.000] 8.4369 [1.000] 8.4369 [1.000] 8.8386 [1.000] 8.8386 [1.000] +[kpt 2 15 6] 9.3904 [1.000] 9.3904 [1.000] 9.4229 [1.000] 9.4229 [1.000] 10.1735 [1.000] +[kpt 2 15 7] 10.1735 [1.000] 10.5480 [1.000] 10.5480 [1.000] 11.5215 [1.000] 11.5215 [1.000] +[kpt 2 15 8] 11.5651 [1.000] 11.5651 [1.000] 12.4061 [1.000] 12.4062 [1.000] 12.8522 [1.000] +[kpt 2 15 9] 12.8522 [1.000] 12.8786 [1.000] 12.8786 [1.000] 16.1015 [0.000] 16.1015 [0.000] +[kpt 2 15 10] 16.7033 [0.000] 16.7033 [0.000] 21.0793 [0.000] 21.0793 [0.000] 23.9069 [0.000] [kpt 2 15 11] 23.9069 [0.000] @@ -1578,32 +1581,32 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 3 15 0] -89.0182 [1.000] -89.0182 [1.000] -87.4941 [1.000] -87.4941 [1.000] -49.9746 [1.000] -[kpt 3 15 1] -49.9746 [1.000] -49.9744 [1.000] -49.9744 [1.000] -49.9731 [1.000] -49.9731 [1.000] -[kpt 3 15 2] -48.1536 [1.000] -48.1536 [1.000] -48.1535 [1.000] -48.1535 [1.000] -48.1513 [1.000] -[kpt 3 15 3] -48.1513 [1.000] -3.0520 [1.000] -3.0520 [1.000] -2.6212 [1.000] -2.6212 [1.000] -[kpt 3 15 4] 6.5658 [1.000] 6.5658 [1.000] 6.7002 [1.000] 6.7002 [1.000] 7.2973 [1.000] +[kpt 3 15 0] -89.0185 [1.000] -89.0185 [1.000] -87.4944 [1.000] -87.4944 [1.000] -49.9747 [1.000] +[kpt 3 15 1] -49.9747 [1.000] -49.9746 [1.000] -49.9746 [1.000] -49.9733 [1.000] -49.9733 [1.000] +[kpt 3 15 2] -48.1537 [1.000] -48.1537 [1.000] -48.1537 [1.000] -48.1537 [1.000] -48.1515 [1.000] +[kpt 3 15 3] -48.1515 [1.000] -3.0520 [1.000] -3.0520 [1.000] -2.6212 [1.000] -2.6212 [1.000] +[kpt 3 15 4] 6.5659 [1.000] 6.5659 [1.000] 6.7003 [1.000] 6.7003 [1.000] 7.2973 [1.000] [kpt 3 15 5] 7.2973 [1.000] 7.8778 [1.000] 7.8778 [1.000] 7.9322 [1.000] 7.9322 [1.000] -[kpt 3 15 6] 9.6382 [1.000] 9.6382 [1.000] 9.8982 [1.000] 9.8982 [1.000] 9.9115 [1.000] -[kpt 3 15 7] 9.9116 [1.000] 11.0803 [1.000] 11.0803 [1.000] 11.3568 [1.000] 11.3568 [1.000] -[kpt 3 15 8] 12.1144 [1.000] 12.1144 [1.000] 12.5614 [1.000] 12.5614 [1.000] 12.7235 [1.000] -[kpt 3 15 9] 12.7235 [1.000] 14.7271 [1.000] 14.7271 [1.000] 16.3195 [0.000] 16.3195 [0.000] -[kpt 3 15 10] 17.9576 [0.000] 17.9576 [0.000] 22.5282 [0.000] 22.5282 [0.000] 22.6897 [0.000] +[kpt 3 15 6] 9.6383 [1.000] 9.6383 [1.000] 9.8982 [1.000] 9.8982 [1.000] 9.9116 [1.000] +[kpt 3 15 7] 9.9116 [1.000] 11.0803 [1.000] 11.0803 [1.000] 11.3569 [1.000] 11.3569 [1.000] +[kpt 3 15 8] 12.1144 [1.000] 12.1144 [1.000] 12.5614 [1.000] 12.5614 [1.000] 12.7236 [1.000] +[kpt 3 15 9] 12.7236 [1.000] 14.7272 [1.000] 14.7272 [1.000] 16.3198 [0.000] 16.3198 [0.000] +[kpt 3 15 10] 17.9579 [0.000] 17.9579 [0.000] 22.5283 [0.000] 22.5283 [0.000] 22.6898 [0.000] [kpt 3 15 11] 22.6898 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 15 0] -89.0182 [1.000] -89.0182 [1.000] -87.4941 [1.000] -87.4941 [1.000] -49.9746 [1.000] -[kpt 3 15 1] -49.9746 [1.000] -49.9744 [1.000] -49.9744 [1.000] -49.9731 [1.000] -49.9731 [1.000] -[kpt 3 15 2] -48.1536 [1.000] -48.1536 [1.000] -48.1535 [1.000] -48.1535 [1.000] -48.1513 [1.000] -[kpt 3 15 3] -48.1513 [1.000] -3.0520 [1.000] -3.0520 [1.000] -2.6212 [1.000] -2.6212 [1.000] -[kpt 3 15 4] 6.5658 [1.000] 6.5658 [1.000] 6.7002 [1.000] 6.7002 [1.000] 7.2973 [1.000] +[kpt 3 15 0] -89.0185 [1.000] -89.0185 [1.000] -87.4944 [1.000] -87.4944 [1.000] -49.9747 [1.000] +[kpt 3 15 1] -49.9747 [1.000] -49.9746 [1.000] -49.9746 [1.000] -49.9733 [1.000] -49.9733 [1.000] +[kpt 3 15 2] -48.1537 [1.000] -48.1537 [1.000] -48.1537 [1.000] -48.1537 [1.000] -48.1515 [1.000] +[kpt 3 15 3] -48.1515 [1.000] -3.0520 [1.000] -3.0520 [1.000] -2.6212 [1.000] -2.6212 [1.000] +[kpt 3 15 4] 6.5659 [1.000] 6.5659 [1.000] 6.7003 [1.000] 6.7003 [1.000] 7.2973 [1.000] [kpt 3 15 5] 7.2973 [1.000] 7.8778 [1.000] 7.8778 [1.000] 7.9322 [1.000] 7.9322 [1.000] -[kpt 3 15 6] 9.6382 [1.000] 9.6382 [1.000] 9.8982 [1.000] 9.8982 [1.000] 9.9115 [1.000] -[kpt 3 15 7] 9.9116 [1.000] 11.0803 [1.000] 11.0803 [1.000] 11.3568 [1.000] 11.3568 [1.000] -[kpt 3 15 8] 12.1144 [1.000] 12.1144 [1.000] 12.5614 [1.000] 12.5614 [1.000] 12.7235 [1.000] -[kpt 3 15 9] 12.7235 [1.000] 14.7271 [1.000] 14.7271 [1.000] 16.3195 [0.000] 16.3195 [0.000] -[kpt 3 15 10] 17.9576 [0.000] 17.9576 [0.000] 22.5282 [0.000] 22.5282 [0.000] 22.6897 [0.000] +[kpt 3 15 6] 9.6383 [1.000] 9.6383 [1.000] 9.8982 [1.000] 9.8982 [1.000] 9.9116 [1.000] +[kpt 3 15 7] 9.9116 [1.000] 11.0803 [1.000] 11.0803 [1.000] 11.3569 [1.000] 11.3569 [1.000] +[kpt 3 15 8] 12.1144 [1.000] 12.1144 [1.000] 12.5614 [1.000] 12.5614 [1.000] 12.7236 [1.000] +[kpt 3 15 9] 12.7236 [1.000] 14.7272 [1.000] 14.7272 [1.000] 16.3198 [0.000] 16.3198 [0.000] +[kpt 3 15 10] 17.9579 [0.000] 17.9579 [0.000] 22.5283 [0.000] 22.5283 [0.000] 22.6898 [0.000] [kpt 3 15 11] 22.6898 [0.000] @@ -1614,33 +1617,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 4 15 0] -89.0182 [1.000] -89.0182 [1.000] -87.4941 [1.000] -87.4941 [1.000] -49.9811 [1.000] -[kpt 4 15 1] -49.9811 [1.000] -49.9767 [1.000] -49.9767 [1.000] -49.9635 [1.000] -49.9635 [1.000] -[kpt 4 15 2] -48.1622 [1.000] -48.1622 [1.000] -48.1550 [1.000] -48.1550 [1.000] -48.1421 [1.000] -[kpt 4 15 3] -48.1421 [1.000] -2.9226 [1.000] -2.9226 [1.000] -2.7524 [1.000] -2.7524 [1.000] -[kpt 4 15 4] 6.3617 [1.000] 6.3617 [1.000] 6.6792 [1.000] 6.6792 [1.000] 7.6450 [1.000] -[kpt 4 15 5] 7.6450 [1.000] 7.7633 [1.000] 7.7633 [1.000] 8.3571 [1.000] 8.3571 [1.000] -[kpt 4 15 6] 9.1676 [1.000] 9.1676 [1.000] 9.2406 [1.000] 9.2406 [1.000] 10.4280 [1.000] -[kpt 4 15 7] 10.4280 [1.000] 11.3852 [1.000] 11.3852 [1.000] 11.5959 [1.000] 11.5959 [1.000] -[kpt 4 15 8] 11.8310 [1.000] 11.8310 [1.000] 12.4324 [1.000] 12.4324 [1.000] 12.7982 [1.000] -[kpt 4 15 9] 12.7982 [1.000] 14.6899 [1.000] 14.6899 [1.000] 16.3131 [0.000] 16.3131 [0.000] -[kpt 4 15 10] 17.9753 [0.000] 17.9753 [0.000] 22.5628 [0.000] 22.5628 [0.000] 22.6493 [0.000] -[kpt 4 15 11] 22.6493 [0.000] +[kpt 4 15 0] -89.0185 [1.000] -89.0185 [1.000] -87.4944 [1.000] -87.4944 [1.000] -49.9812 [1.000] +[kpt 4 15 1] -49.9812 [1.000] -49.9768 [1.000] -49.9768 [1.000] -49.9636 [1.000] -49.9636 [1.000] +[kpt 4 15 2] -48.1624 [1.000] -48.1624 [1.000] -48.1551 [1.000] -48.1551 [1.000] -48.1423 [1.000] +[kpt 4 15 3] -48.1423 [1.000] -2.9227 [1.000] -2.9227 [1.000] -2.7525 [1.000] -2.7525 [1.000] +[kpt 4 15 4] 6.3617 [1.000] 6.3617 [1.000] 6.6793 [1.000] 6.6793 [1.000] 7.6450 [1.000] +[kpt 4 15 5] 7.6450 [1.000] 7.7633 [1.000] 7.7633 [1.000] 8.3572 [1.000] 8.3572 [1.000] +[kpt 4 15 6] 9.1677 [1.000] 9.1677 [1.000] 9.2406 [1.000] 9.2406 [1.000] 10.4280 [1.000] +[kpt 4 15 7] 10.4280 [1.000] 11.3853 [1.000] 11.3853 [1.000] 11.5959 [1.000] 11.5959 [1.000] +[kpt 4 15 8] 11.8310 [1.000] 11.8310 [1.000] 12.4324 [1.000] 12.4324 [1.000] 12.7983 [1.000] +[kpt 4 15 9] 12.7983 [1.000] 14.6901 [1.000] 14.6901 [1.000] 16.3134 [0.000] 16.3134 [0.000] +[kpt 4 15 10] 17.9755 [0.000] 17.9755 [0.000] 22.5628 [0.000] 22.5628 [0.000] 22.6494 [0.000] +[kpt 4 15 11] 22.6494 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 15 0] -89.0182 [1.000] -89.0182 [1.000] -87.4941 [1.000] -87.4941 [1.000] -49.9811 [1.000] -[kpt 4 15 1] -49.9811 [1.000] -49.9767 [1.000] -49.9767 [1.000] -49.9635 [1.000] -49.9635 [1.000] -[kpt 4 15 2] -48.1622 [1.000] -48.1622 [1.000] -48.1550 [1.000] -48.1550 [1.000] -48.1421 [1.000] -[kpt 4 15 3] -48.1421 [1.000] -2.9226 [1.000] -2.9226 [1.000] -2.7524 [1.000] -2.7524 [1.000] -[kpt 4 15 4] 6.3617 [1.000] 6.3617 [1.000] 6.6792 [1.000] 6.6792 [1.000] 7.6450 [1.000] -[kpt 4 15 5] 7.6450 [1.000] 7.7633 [1.000] 7.7633 [1.000] 8.3571 [1.000] 8.3571 [1.000] -[kpt 4 15 6] 9.1676 [1.000] 9.1676 [1.000] 9.2406 [1.000] 9.2406 [1.000] 10.4280 [1.000] -[kpt 4 15 7] 10.4280 [1.000] 11.3852 [1.000] 11.3852 [1.000] 11.5959 [1.000] 11.5959 [1.000] -[kpt 4 15 8] 11.8310 [1.000] 11.8310 [1.000] 12.4324 [1.000] 12.4324 [1.000] 12.7982 [1.000] -[kpt 4 15 9] 12.7982 [1.000] 14.6899 [1.000] 14.6899 [1.000] 16.3131 [0.000] 16.3131 [0.000] -[kpt 4 15 10] 17.9753 [0.000] 17.9753 [0.000] 22.5628 [0.000] 22.5628 [0.000] 22.6493 [0.000] -[kpt 4 15 11] 22.6493 [0.000] +[kpt 4 15 0] -89.0185 [1.000] -89.0185 [1.000] -87.4944 [1.000] -87.4944 [1.000] -49.9812 [1.000] +[kpt 4 15 1] -49.9812 [1.000] -49.9768 [1.000] -49.9768 [1.000] -49.9636 [1.000] -49.9636 [1.000] +[kpt 4 15 2] -48.1624 [1.000] -48.1624 [1.000] -48.1551 [1.000] -48.1551 [1.000] -48.1423 [1.000] +[kpt 4 15 3] -48.1423 [1.000] -2.9227 [1.000] -2.9227 [1.000] -2.7525 [1.000] -2.7525 [1.000] +[kpt 4 15 4] 6.3617 [1.000] 6.3617 [1.000] 6.6793 [1.000] 6.6793 [1.000] 7.6450 [1.000] +[kpt 4 15 5] 7.6450 [1.000] 7.7633 [1.000] 7.7633 [1.000] 8.3572 [1.000] 8.3572 [1.000] +[kpt 4 15 6] 9.1677 [1.000] 9.1677 [1.000] 9.2406 [1.000] 9.2406 [1.000] 10.4280 [1.000] +[kpt 4 15 7] 10.4280 [1.000] 11.3853 [1.000] 11.3853 [1.000] 11.5959 [1.000] 11.5959 [1.000] +[kpt 4 15 8] 11.8310 [1.000] 11.8310 [1.000] 12.4324 [1.000] 12.4324 [1.000] 12.7983 [1.000] +[kpt 4 15 9] 12.7983 [1.000] 14.6901 [1.000] 14.6901 [1.000] 16.3134 [0.000] 16.3134 [0.000] +[kpt 4 15 10] 17.9755 [0.000] 17.9755 [0.000] 22.5628 [0.000] 22.5628 [0.000] 22.6494 [0.000] +[kpt 4 15 11] 22.6494 [0.000] @@ -1650,47 +1653,47 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 5 15 0] -89.0226 [1.000] -89.0226 [1.000] -87.4985 [1.000] -87.4985 [1.000] -49.9813 [1.000] -[kpt 5 15 1] -49.9813 [1.000] -49.9747 [1.000] -49.9747 [1.000] -49.9636 [1.000] -49.9636 [1.000] -[kpt 5 15 2] -48.1610 [1.000] -48.1610 [1.000] -48.1528 [1.000] -48.1528 [1.000] -48.1419 [1.000] -[kpt 5 15 3] -48.1419 [1.000] -2.6711 [1.000] -2.6711 [1.000] -2.5368 [1.000] -2.5368 [1.000] -[kpt 5 15 4] 5.7733 [1.000] 5.7733 [1.000] 5.7857 [1.000] 5.7857 [1.000] 6.5326 [1.000] -[kpt 5 15 5] 6.5326 [1.000] 6.5483 [1.000] 6.5483 [1.000] 8.8999 [1.000] 8.8999 [1.000] +[kpt 5 15 0] -89.0229 [1.000] -89.0229 [1.000] -87.4988 [1.000] -87.4988 [1.000] -49.9814 [1.000] +[kpt 5 15 1] -49.9814 [1.000] -49.9749 [1.000] -49.9749 [1.000] -49.9638 [1.000] -49.9638 [1.000] +[kpt 5 15 2] -48.1611 [1.000] -48.1611 [1.000] -48.1530 [1.000] -48.1530 [1.000] -48.1420 [1.000] +[kpt 5 15 3] -48.1420 [1.000] -2.6711 [1.000] -2.6711 [1.000] -2.5368 [1.000] -2.5368 [1.000] +[kpt 5 15 4] 5.7733 [1.000] 5.7733 [1.000] 5.7857 [1.000] 5.7857 [1.000] 6.5327 [1.000] +[kpt 5 15 5] 6.5327 [1.000] 6.5484 [1.000] 6.5484 [1.000] 8.8999 [1.000] 8.8999 [1.000] [kpt 5 15 6] 9.4864 [1.000] 9.4864 [1.000] 9.7301 [1.000] 9.7301 [1.000] 10.5348 [1.000] [kpt 5 15 7] 10.5348 [1.000] 11.6403 [1.000] 11.6403 [1.000] 11.8856 [1.000] 11.8856 [1.000] -[kpt 5 15 8] 11.9908 [1.000] 11.9908 [1.000] 12.1825 [1.000] 12.1825 [1.000] 14.9098 [1.000] -[kpt 5 15 9] 14.9098 [1.000] 14.9307 [1.000] 14.9307 [1.000] 17.9895 [0.000] 17.9895 [0.000] -[kpt 5 15 10] 18.0038 [0.000] 18.0038 [0.000] 20.9276 [0.000] 20.9276 [0.000] 21.0050 [0.000] +[kpt 5 15 8] 11.9908 [1.000] 11.9908 [1.000] 12.1826 [1.000] 12.1826 [1.000] 14.9099 [1.000] +[kpt 5 15 9] 14.9099 [1.000] 14.9309 [1.000] 14.9309 [1.000] 17.9898 [0.000] 17.9898 [0.000] +[kpt 5 15 10] 18.0040 [0.000] 18.0040 [0.000] 20.9276 [0.000] 20.9276 [0.000] 21.0050 [0.000] [kpt 5 15 11] 21.0050 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 15 0] -89.0226 [1.000] -89.0226 [1.000] -87.4985 [1.000] -87.4985 [1.000] -49.9813 [1.000] -[kpt 5 15 1] -49.9813 [1.000] -49.9747 [1.000] -49.9747 [1.000] -49.9636 [1.000] -49.9636 [1.000] -[kpt 5 15 2] -48.1610 [1.000] -48.1610 [1.000] -48.1528 [1.000] -48.1528 [1.000] -48.1419 [1.000] -[kpt 5 15 3] -48.1419 [1.000] -2.6711 [1.000] -2.6711 [1.000] -2.5368 [1.000] -2.5368 [1.000] -[kpt 5 15 4] 5.7733 [1.000] 5.7733 [1.000] 5.7857 [1.000] 5.7857 [1.000] 6.5326 [1.000] -[kpt 5 15 5] 6.5326 [1.000] 6.5483 [1.000] 6.5483 [1.000] 8.8999 [1.000] 8.8999 [1.000] +[kpt 5 15 0] -89.0229 [1.000] -89.0229 [1.000] -87.4988 [1.000] -87.4988 [1.000] -49.9814 [1.000] +[kpt 5 15 1] -49.9814 [1.000] -49.9749 [1.000] -49.9749 [1.000] -49.9638 [1.000] -49.9638 [1.000] +[kpt 5 15 2] -48.1611 [1.000] -48.1611 [1.000] -48.1530 [1.000] -48.1530 [1.000] -48.1420 [1.000] +[kpt 5 15 3] -48.1420 [1.000] -2.6711 [1.000] -2.6711 [1.000] -2.5368 [1.000] -2.5368 [1.000] +[kpt 5 15 4] 5.7733 [1.000] 5.7733 [1.000] 5.7857 [1.000] 5.7857 [1.000] 6.5327 [1.000] +[kpt 5 15 5] 6.5327 [1.000] 6.5484 [1.000] 6.5484 [1.000] 8.8999 [1.000] 8.8999 [1.000] [kpt 5 15 6] 9.4864 [1.000] 9.4864 [1.000] 9.7301 [1.000] 9.7301 [1.000] 10.5348 [1.000] [kpt 5 15 7] 10.5348 [1.000] 11.6403 [1.000] 11.6403 [1.000] 11.8856 [1.000] 11.8856 [1.000] -[kpt 5 15 8] 11.9908 [1.000] 11.9908 [1.000] 12.1825 [1.000] 12.1825 [1.000] 14.9098 [1.000] -[kpt 5 15 9] 14.9098 [1.000] 14.9307 [1.000] 14.9307 [1.000] 17.9895 [0.000] 17.9895 [0.000] -[kpt 5 15 10] 18.0038 [0.000] 18.0038 [0.000] 20.9276 [0.000] 20.9276 [0.000] 21.0050 [0.000] +[kpt 5 15 8] 11.9908 [1.000] 11.9908 [1.000] 12.1826 [1.000] 12.1826 [1.000] 14.9099 [1.000] +[kpt 5 15 9] 14.9099 [1.000] 14.9309 [1.000] 14.9309 [1.000] 17.9898 [0.000] 17.9898 [0.000] +[kpt 5 15 10] 18.0040 [0.000] 18.0041 [0.000] 20.9276 [0.000] 20.9276 [0.000] 21.0050 [0.000] [kpt 5 15 11] 21.0050 [0.000] Total charge in supercell = 96.00000000 - quench: [md: 0/100 scf: 15/100 step time: 3.13 scf time: 41.73 secs RMS[dV]: 1.86e-05 RMS[+U_occ]: 1.67e-06] + quench: [md: 0/100 scf: 15/100 step time: 2.89 scf time: 42.71 secs RMS[dV]: 1.93e-05 RMS[+U_occ]: 1.69e-06] - Convergence criterion reached: Energy variation (7.68e-10) is lower than threshold (1.00e-09) + Convergence criterion reached: Energy variation (7.94e-10) is lower than threshold (1.00e-09) potential convergence has been achieved. stopping ... -[ 0 16 16 44 ] common_prototypes1.h: -final total energy from eig sum = -677.73681646 Ha +[ 0 16 16 46 ] common_prototypes1.h: +final total energy from eig sum = -677.73632487 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 @@ -1698,32 +1701,32 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 16 0] -89.0171 [1.000] -89.0144 [1.000] -87.4930 [1.000] -87.4925 [1.000] -49.9795 [1.000] -[kpt 0 16 1] -49.9795 [1.000] -49.9760 [1.000] -49.9735 [1.000] -49.9654 [1.000] -49.9654 [1.000] -[kpt 0 16 2] -48.1592 [1.000] -48.1592 [1.000] -48.1541 [1.000] -48.1516 [1.000] -48.1438 [1.000] -[kpt 0 16 3] -48.1438 [1.000] -4.1901 [1.000] -3.1975 [1.000] -2.8364 [1.000] -2.4578 [1.000] -[kpt 0 16 4] 7.8499 [1.000] 7.9455 [1.000] 7.9455 [1.000] 8.3414 [1.000] 8.7231 [1.000] -[kpt 0 16 5] 8.7231 [1.000] 8.7266 [1.000] 8.8209 [1.000] 8.8729 [1.000] 8.9128 [1.000] -[kpt 0 16 6] 8.9128 [1.000] 9.3436 [1.000] 9.3738 [1.000] 9.7661 [1.000] 10.5059 [1.000] -[kpt 0 16 7] 10.5059 [1.000] 10.6173 [1.000] 10.6173 [1.000] 10.9988 [1.000] 11.5341 [1.000] -[kpt 0 16 8] 11.5644 [1.000] 11.5644 [1.000] 11.5778 [1.000] 11.5778 [1.000] 11.6128 [1.000] -[kpt 0 16 9] 13.0010 [1.000] 13.0101 [1.000] 13.0101 [1.000] 15.7855 [0.000] 16.0904 [0.000] -[kpt 0 16 10] 16.1094 [0.000] 16.3792 [0.000] 17.1387 [0.000] 21.1698 [0.000] 21.3875 [0.000] +[kpt 0 16 0] -89.0174 [1.000] -89.0147 [1.000] -87.4933 [1.000] -87.4927 [1.000] -49.9797 [1.000] +[kpt 0 16 1] -49.9797 [1.000] -49.9761 [1.000] -49.9736 [1.000] -49.9655 [1.000] -49.9655 [1.000] +[kpt 0 16 2] -48.1593 [1.000] -48.1593 [1.000] -48.1542 [1.000] -48.1517 [1.000] -48.1439 [1.000] +[kpt 0 16 3] -48.1439 [1.000] -4.1902 [1.000] -3.1975 [1.000] -2.8364 [1.000] -2.4578 [1.000] +[kpt 0 16 4] 7.8499 [1.000] 7.9455 [1.000] 7.9455 [1.000] 8.3417 [1.000] 8.7232 [1.000] +[kpt 0 16 5] 8.7232 [1.000] 8.7266 [1.000] 8.8212 [1.000] 8.8732 [1.000] 8.9128 [1.000] +[kpt 0 16 6] 8.9128 [1.000] 9.3439 [1.000] 9.3738 [1.000] 9.7661 [1.000] 10.5059 [1.000] +[kpt 0 16 7] 10.5059 [1.000] 10.6173 [1.000] 10.6173 [1.000] 10.9989 [1.000] 11.5341 [1.000] +[kpt 0 16 8] 11.5644 [1.000] 11.5644 [1.000] 11.5778 [1.000] 11.5778 [1.000] 11.6129 [1.000] +[kpt 0 16 9] 13.0011 [1.000] 13.0102 [1.000] 13.0102 [1.000] 15.7858 [0.000] 16.0908 [0.000] +[kpt 0 16 10] 16.1097 [0.000] 16.3796 [0.000] 17.1387 [0.000] 21.1697 [0.000] 21.3875 [0.000] [kpt 0 16 11] 21.5946 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 16 0] -89.0171 [1.000] -89.0144 [1.000] -87.4930 [1.000] -87.4925 [1.000] -49.9795 [1.000] -[kpt 0 16 1] -49.9795 [1.000] -49.9760 [1.000] -49.9735 [1.000] -49.9654 [1.000] -49.9654 [1.000] -[kpt 0 16 2] -48.1592 [1.000] -48.1592 [1.000] -48.1541 [1.000] -48.1516 [1.000] -48.1438 [1.000] -[kpt 0 16 3] -48.1438 [1.000] -4.1901 [1.000] -3.1975 [1.000] -2.8364 [1.000] -2.4578 [1.000] -[kpt 0 16 4] 7.8499 [1.000] 7.9455 [1.000] 7.9455 [1.000] 8.3414 [1.000] 8.7231 [1.000] -[kpt 0 16 5] 8.7231 [1.000] 8.7266 [1.000] 8.8209 [1.000] 8.8729 [1.000] 8.9128 [1.000] -[kpt 0 16 6] 8.9128 [1.000] 9.3436 [1.000] 9.3738 [1.000] 9.7661 [1.000] 10.5059 [1.000] -[kpt 0 16 7] 10.5059 [1.000] 10.6173 [1.000] 10.6173 [1.000] 10.9988 [1.000] 11.5341 [1.000] -[kpt 0 16 8] 11.5644 [1.000] 11.5644 [1.000] 11.5778 [1.000] 11.5778 [1.000] 11.6128 [1.000] -[kpt 0 16 9] 13.0010 [1.000] 13.0101 [1.000] 13.0101 [1.000] 15.7855 [0.000] 16.0904 [0.000] -[kpt 0 16 10] 16.1094 [0.000] 16.3792 [0.000] 17.1387 [0.000] 21.1698 [0.000] 21.3875 [0.000] +[kpt 0 16 0] -89.0174 [1.000] -89.0147 [1.000] -87.4933 [1.000] -87.4927 [1.000] -49.9797 [1.000] +[kpt 0 16 1] -49.9797 [1.000] -49.9761 [1.000] -49.9736 [1.000] -49.9655 [1.000] -49.9655 [1.000] +[kpt 0 16 2] -48.1593 [1.000] -48.1593 [1.000] -48.1542 [1.000] -48.1517 [1.000] -48.1439 [1.000] +[kpt 0 16 3] -48.1439 [1.000] -4.1902 [1.000] -3.1975 [1.000] -2.8364 [1.000] -2.4578 [1.000] +[kpt 0 16 4] 7.8499 [1.000] 7.9455 [1.000] 7.9455 [1.000] 8.3417 [1.000] 8.7232 [1.000] +[kpt 0 16 5] 8.7232 [1.000] 8.7266 [1.000] 8.8212 [1.000] 8.8732 [1.000] 8.9128 [1.000] +[kpt 0 16 6] 8.9128 [1.000] 9.3439 [1.000] 9.3738 [1.000] 9.7661 [1.000] 10.5059 [1.000] +[kpt 0 16 7] 10.5059 [1.000] 10.6173 [1.000] 10.6173 [1.000] 10.9989 [1.000] 11.5341 [1.000] +[kpt 0 16 8] 11.5644 [1.000] 11.5644 [1.000] 11.5778 [1.000] 11.5778 [1.000] 11.6129 [1.000] +[kpt 0 16 9] 13.0011 [1.000] 13.0102 [1.000] 13.0102 [1.000] 15.7858 [0.000] 16.0908 [0.000] +[kpt 0 16 10] 16.1097 [0.000] 16.3796 [0.000] 17.1387 [0.000] 21.1697 [0.000] 21.3875 [0.000] [kpt 0 16 11] 21.5946 [0.000] @@ -1734,32 +1737,32 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 16 0] -89.0180 [1.000] -89.0154 [1.000] -87.4921 [1.000] -87.4904 [1.000] -49.9813 [1.000] -[kpt 1 16 1] -49.9813 [1.000] -49.9758 [1.000] -49.9724 [1.000] -49.9658 [1.000] -49.9658 [1.000] -[kpt 1 16 2] -48.1611 [1.000] -48.1611 [1.000] -48.1543 [1.000] -48.1535 [1.000] -48.1443 [1.000] -[kpt 1 16 3] -48.1443 [1.000] -3.6079 [1.000] -3.1768 [1.000] -3.1508 [1.000] -2.0897 [1.000] -[kpt 1 16 4] 6.7350 [1.000] 7.0035 [1.000] 7.6652 [1.000] 7.6652 [1.000] 8.0662 [1.000] -[kpt 1 16 5] 8.2135 [1.000] 8.2135 [1.000] 8.3403 [1.000] 8.8531 [1.000] 8.8531 [1.000] -[kpt 1 16 6] 9.1469 [1.000] 9.3522 [1.000] 9.7519 [1.000] 9.7656 [1.000] 9.8102 [1.000] +[kpt 1 16 0] -89.0183 [1.000] -89.0157 [1.000] -87.4923 [1.000] -87.4907 [1.000] -49.9814 [1.000] +[kpt 1 16 1] -49.9814 [1.000] -49.9760 [1.000] -49.9726 [1.000] -49.9660 [1.000] -49.9660 [1.000] +[kpt 1 16 2] -48.1612 [1.000] -48.1612 [1.000] -48.1544 [1.000] -48.1536 [1.000] -48.1444 [1.000] +[kpt 1 16 3] -48.1444 [1.000] -3.6080 [1.000] -3.1769 [1.000] -3.1508 [1.000] -2.0898 [1.000] +[kpt 1 16 4] 6.7352 [1.000] 7.0036 [1.000] 7.6652 [1.000] 7.6652 [1.000] 8.0662 [1.000] +[kpt 1 16 5] 8.2135 [1.000] 8.2135 [1.000] 8.3406 [1.000] 8.8531 [1.000] 8.8531 [1.000] +[kpt 1 16 6] 9.1469 [1.000] 9.3525 [1.000] 9.7519 [1.000] 9.7656 [1.000] 9.8102 [1.000] [kpt 1 16 7] 9.8102 [1.000] 10.5431 [1.000] 10.9984 [1.000] 11.3569 [1.000] 11.3569 [1.000] -[kpt 1 16 8] 11.7393 [1.000] 11.7393 [1.000] 12.1015 [1.000] 12.7090 [1.000] 12.8487 [1.000] -[kpt 1 16 9] 12.8487 [1.000] 12.8510 [1.000] 12.8510 [1.000] 15.7820 [0.000] 16.3727 [0.000] -[kpt 1 16 10] 16.5614 [0.000] 16.8597 [0.000] 20.8996 [0.000] 21.2801 [0.000] 23.6663 [0.000] +[kpt 1 16 8] 11.7393 [1.000] 11.7393 [1.000] 12.1016 [1.000] 12.7091 [1.000] 12.8487 [1.000] +[kpt 1 16 9] 12.8487 [1.000] 12.8510 [1.000] 12.8510 [1.000] 15.7823 [0.000] 16.3731 [0.000] +[kpt 1 16 10] 16.5617 [0.000] 16.8600 [0.000] 20.8996 [0.000] 21.2802 [0.000] 23.6663 [0.000] [kpt 1 16 11] 24.1214 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 16 0] -89.0180 [1.000] -89.0154 [1.000] -87.4921 [1.000] -87.4904 [1.000] -49.9813 [1.000] -[kpt 1 16 1] -49.9813 [1.000] -49.9758 [1.000] -49.9724 [1.000] -49.9658 [1.000] -49.9658 [1.000] -[kpt 1 16 2] -48.1611 [1.000] -48.1611 [1.000] -48.1543 [1.000] -48.1535 [1.000] -48.1443 [1.000] -[kpt 1 16 3] -48.1443 [1.000] -3.6079 [1.000] -3.1768 [1.000] -3.1508 [1.000] -2.0897 [1.000] -[kpt 1 16 4] 6.7350 [1.000] 7.0035 [1.000] 7.6652 [1.000] 7.6652 [1.000] 8.0662 [1.000] -[kpt 1 16 5] 8.2135 [1.000] 8.2135 [1.000] 8.3403 [1.000] 8.8531 [1.000] 8.8531 [1.000] -[kpt 1 16 6] 9.1469 [1.000] 9.3522 [1.000] 9.7519 [1.000] 9.7656 [1.000] 9.8102 [1.000] +[kpt 1 16 0] -89.0183 [1.000] -89.0157 [1.000] -87.4923 [1.000] -87.4907 [1.000] -49.9814 [1.000] +[kpt 1 16 1] -49.9814 [1.000] -49.9760 [1.000] -49.9726 [1.000] -49.9660 [1.000] -49.9660 [1.000] +[kpt 1 16 2] -48.1612 [1.000] -48.1612 [1.000] -48.1544 [1.000] -48.1536 [1.000] -48.1444 [1.000] +[kpt 1 16 3] -48.1444 [1.000] -3.6080 [1.000] -3.1769 [1.000] -3.1508 [1.000] -2.0898 [1.000] +[kpt 1 16 4] 6.7352 [1.000] 7.0036 [1.000] 7.6652 [1.000] 7.6652 [1.000] 8.0662 [1.000] +[kpt 1 16 5] 8.2135 [1.000] 8.2135 [1.000] 8.3406 [1.000] 8.8531 [1.000] 8.8531 [1.000] +[kpt 1 16 6] 9.1469 [1.000] 9.3525 [1.000] 9.7519 [1.000] 9.7656 [1.000] 9.8102 [1.000] [kpt 1 16 7] 9.8102 [1.000] 10.5431 [1.000] 10.9984 [1.000] 11.3569 [1.000] 11.3569 [1.000] -[kpt 1 16 8] 11.7393 [1.000] 11.7393 [1.000] 12.1015 [1.000] 12.7090 [1.000] 12.8487 [1.000] -[kpt 1 16 9] 12.8487 [1.000] 12.8510 [1.000] 12.8510 [1.000] 15.7820 [0.000] 16.3727 [0.000] -[kpt 1 16 10] 16.5614 [0.000] 16.8597 [0.000] 20.8996 [0.000] 21.2801 [0.000] 23.6663 [0.000] +[kpt 1 16 8] 11.7393 [1.000] 11.7393 [1.000] 12.1016 [1.000] 12.7091 [1.000] 12.8487 [1.000] +[kpt 1 16 9] 12.8487 [1.000] 12.8510 [1.000] 12.8510 [1.000] 15.7823 [0.000] 16.3731 [0.000] +[kpt 1 16 10] 16.5617 [0.000] 16.8600 [0.000] 20.8996 [0.000] 21.2802 [0.000] 23.6663 [0.000] [kpt 1 16 11] 24.1214 [0.000] @@ -1770,32 +1773,32 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 2 16 0] -89.0154 [1.000] -89.0154 [1.000] -87.4925 [1.000] -87.4925 [1.000] -49.9758 [1.000] -[kpt 2 16 1] -49.9758 [1.000] -49.9736 [1.000] -49.9736 [1.000] -49.9726 [1.000] -49.9726 [1.000] -[kpt 2 16 2] -48.1541 [1.000] -48.1541 [1.000] -48.1526 [1.000] -48.1526 [1.000] -48.1517 [1.000] -[kpt 2 16 3] -48.1517 [1.000] -3.3981 [1.000] -3.3981 [1.000] -2.6320 [1.000] -2.6320 [1.000] -[kpt 2 16 4] 6.8478 [1.000] 6.8478 [1.000] 7.8493 [1.000] 7.8493 [1.000] 7.8609 [1.000] -[kpt 2 16 5] 7.8609 [1.000] 8.4369 [1.000] 8.4369 [1.000] 8.8383 [1.000] 8.8383 [1.000] -[kpt 2 16 6] 9.3903 [1.000] 9.3904 [1.000] 9.4228 [1.000] 9.4229 [1.000] 10.1735 [1.000] -[kpt 2 16 7] 10.1735 [1.000] 10.5480 [1.000] 10.5480 [1.000] 11.5214 [1.000] 11.5214 [1.000] -[kpt 2 16 8] 11.5651 [1.000] 11.5651 [1.000] 12.4060 [1.000] 12.4060 [1.000] 12.8522 [1.000] -[kpt 2 16 9] 12.8522 [1.000] 12.8786 [1.000] 12.8786 [1.000] 16.1011 [0.000] 16.1011 [0.000] -[kpt 2 16 10] 16.7030 [0.000] 16.7030 [0.000] 21.0793 [0.000] 21.0793 [0.000] 23.9069 [0.000] +[kpt 2 16 0] -89.0157 [1.000] -89.0157 [1.000] -87.4928 [1.000] -87.4928 [1.000] -49.9760 [1.000] +[kpt 2 16 1] -49.9760 [1.000] -49.9737 [1.000] -49.9737 [1.000] -49.9728 [1.000] -49.9728 [1.000] +[kpt 2 16 2] -48.1542 [1.000] -48.1542 [1.000] -48.1528 [1.000] -48.1528 [1.000] -48.1519 [1.000] +[kpt 2 16 3] -48.1519 [1.000] -3.3981 [1.000] -3.3981 [1.000] -2.6321 [1.000] -2.6321 [1.000] +[kpt 2 16 4] 6.8479 [1.000] 6.8479 [1.000] 7.8493 [1.000] 7.8493 [1.000] 7.8609 [1.000] +[kpt 2 16 5] 7.8609 [1.000] 8.4369 [1.000] 8.4369 [1.000] 8.8386 [1.000] 8.8386 [1.000] +[kpt 2 16 6] 9.3904 [1.000] 9.3904 [1.000] 9.4229 [1.000] 9.4229 [1.000] 10.1735 [1.000] +[kpt 2 16 7] 10.1735 [1.000] 10.5480 [1.000] 10.5480 [1.000] 11.5215 [1.000] 11.5215 [1.000] +[kpt 2 16 8] 11.5651 [1.000] 11.5651 [1.000] 12.4061 [1.000] 12.4062 [1.000] 12.8522 [1.000] +[kpt 2 16 9] 12.8522 [1.000] 12.8786 [1.000] 12.8786 [1.000] 16.1015 [0.000] 16.1015 [0.000] +[kpt 2 16 10] 16.7033 [0.000] 16.7033 [0.000] 21.0793 [0.000] 21.0793 [0.000] 23.9069 [0.000] [kpt 2 16 11] 23.9069 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 16 0] -89.0154 [1.000] -89.0154 [1.000] -87.4925 [1.000] -87.4925 [1.000] -49.9758 [1.000] -[kpt 2 16 1] -49.9758 [1.000] -49.9736 [1.000] -49.9736 [1.000] -49.9726 [1.000] -49.9726 [1.000] -[kpt 2 16 2] -48.1541 [1.000] -48.1541 [1.000] -48.1526 [1.000] -48.1526 [1.000] -48.1517 [1.000] -[kpt 2 16 3] -48.1517 [1.000] -3.3981 [1.000] -3.3981 [1.000] -2.6320 [1.000] -2.6320 [1.000] -[kpt 2 16 4] 6.8478 [1.000] 6.8478 [1.000] 7.8493 [1.000] 7.8493 [1.000] 7.8609 [1.000] -[kpt 2 16 5] 7.8609 [1.000] 8.4369 [1.000] 8.4369 [1.000] 8.8383 [1.000] 8.8383 [1.000] -[kpt 2 16 6] 9.3903 [1.000] 9.3904 [1.000] 9.4228 [1.000] 9.4229 [1.000] 10.1735 [1.000] -[kpt 2 16 7] 10.1735 [1.000] 10.5480 [1.000] 10.5480 [1.000] 11.5214 [1.000] 11.5214 [1.000] -[kpt 2 16 8] 11.5651 [1.000] 11.5651 [1.000] 12.4060 [1.000] 12.4060 [1.000] 12.8522 [1.000] -[kpt 2 16 9] 12.8522 [1.000] 12.8786 [1.000] 12.8786 [1.000] 16.1011 [0.000] 16.1011 [0.000] -[kpt 2 16 10] 16.7030 [0.000] 16.7030 [0.000] 21.0793 [0.000] 21.0793 [0.000] 23.9069 [0.000] +[kpt 2 16 0] -89.0157 [1.000] -89.0157 [1.000] -87.4928 [1.000] -87.4928 [1.000] -49.9760 [1.000] +[kpt 2 16 1] -49.9760 [1.000] -49.9737 [1.000] -49.9737 [1.000] -49.9728 [1.000] -49.9728 [1.000] +[kpt 2 16 2] -48.1542 [1.000] -48.1542 [1.000] -48.1528 [1.000] -48.1528 [1.000] -48.1519 [1.000] +[kpt 2 16 3] -48.1519 [1.000] -3.3981 [1.000] -3.3981 [1.000] -2.6321 [1.000] -2.6321 [1.000] +[kpt 2 16 4] 6.8479 [1.000] 6.8479 [1.000] 7.8493 [1.000] 7.8493 [1.000] 7.8609 [1.000] +[kpt 2 16 5] 7.8609 [1.000] 8.4369 [1.000] 8.4369 [1.000] 8.8386 [1.000] 8.8386 [1.000] +[kpt 2 16 6] 9.3904 [1.000] 9.3904 [1.000] 9.4229 [1.000] 9.4229 [1.000] 10.1735 [1.000] +[kpt 2 16 7] 10.1735 [1.000] 10.5480 [1.000] 10.5480 [1.000] 11.5215 [1.000] 11.5215 [1.000] +[kpt 2 16 8] 11.5651 [1.000] 11.5651 [1.000] 12.4061 [1.000] 12.4062 [1.000] 12.8522 [1.000] +[kpt 2 16 9] 12.8522 [1.000] 12.8786 [1.000] 12.8786 [1.000] 16.1015 [0.000] 16.1015 [0.000] +[kpt 2 16 10] 16.7033 [0.000] 16.7033 [0.000] 21.0793 [0.000] 21.0793 [0.000] 23.9069 [0.000] [kpt 2 16 11] 23.9069 [0.000] @@ -1806,32 +1809,32 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 3 16 0] -89.0182 [1.000] -89.0182 [1.000] -87.4941 [1.000] -87.4941 [1.000] -49.9746 [1.000] -[kpt 3 16 1] -49.9746 [1.000] -49.9744 [1.000] -49.9744 [1.000] -49.9731 [1.000] -49.9731 [1.000] -[kpt 3 16 2] -48.1536 [1.000] -48.1536 [1.000] -48.1535 [1.000] -48.1535 [1.000] -48.1513 [1.000] -[kpt 3 16 3] -48.1513 [1.000] -3.0520 [1.000] -3.0520 [1.000] -2.6212 [1.000] -2.6212 [1.000] -[kpt 3 16 4] 6.5658 [1.000] 6.5658 [1.000] 6.7002 [1.000] 6.7002 [1.000] 7.2973 [1.000] +[kpt 3 16 0] -89.0185 [1.000] -89.0185 [1.000] -87.4944 [1.000] -87.4944 [1.000] -49.9747 [1.000] +[kpt 3 16 1] -49.9747 [1.000] -49.9746 [1.000] -49.9746 [1.000] -49.9733 [1.000] -49.9733 [1.000] +[kpt 3 16 2] -48.1537 [1.000] -48.1537 [1.000] -48.1537 [1.000] -48.1537 [1.000] -48.1515 [1.000] +[kpt 3 16 3] -48.1515 [1.000] -3.0520 [1.000] -3.0520 [1.000] -2.6212 [1.000] -2.6212 [1.000] +[kpt 3 16 4] 6.5659 [1.000] 6.5659 [1.000] 6.7003 [1.000] 6.7003 [1.000] 7.2973 [1.000] [kpt 3 16 5] 7.2973 [1.000] 7.8778 [1.000] 7.8778 [1.000] 7.9322 [1.000] 7.9322 [1.000] -[kpt 3 16 6] 9.6382 [1.000] 9.6382 [1.000] 9.8982 [1.000] 9.8982 [1.000] 9.9115 [1.000] -[kpt 3 16 7] 9.9116 [1.000] 11.0803 [1.000] 11.0803 [1.000] 11.3568 [1.000] 11.3568 [1.000] -[kpt 3 16 8] 12.1144 [1.000] 12.1144 [1.000] 12.5614 [1.000] 12.5614 [1.000] 12.7235 [1.000] -[kpt 3 16 9] 12.7235 [1.000] 14.7271 [1.000] 14.7271 [1.000] 16.3195 [0.000] 16.3195 [0.000] -[kpt 3 16 10] 17.9576 [0.000] 17.9576 [0.000] 22.5282 [0.000] 22.5282 [0.000] 22.6897 [0.000] +[kpt 3 16 6] 9.6383 [1.000] 9.6383 [1.000] 9.8982 [1.000] 9.8982 [1.000] 9.9116 [1.000] +[kpt 3 16 7] 9.9116 [1.000] 11.0803 [1.000] 11.0803 [1.000] 11.3569 [1.000] 11.3569 [1.000] +[kpt 3 16 8] 12.1144 [1.000] 12.1144 [1.000] 12.5614 [1.000] 12.5614 [1.000] 12.7236 [1.000] +[kpt 3 16 9] 12.7236 [1.000] 14.7272 [1.000] 14.7272 [1.000] 16.3198 [0.000] 16.3198 [0.000] +[kpt 3 16 10] 17.9579 [0.000] 17.9579 [0.000] 22.5283 [0.000] 22.5283 [0.000] 22.6898 [0.000] [kpt 3 16 11] 22.6898 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 16 0] -89.0182 [1.000] -89.0182 [1.000] -87.4941 [1.000] -87.4941 [1.000] -49.9746 [1.000] -[kpt 3 16 1] -49.9746 [1.000] -49.9744 [1.000] -49.9744 [1.000] -49.9731 [1.000] -49.9731 [1.000] -[kpt 3 16 2] -48.1536 [1.000] -48.1536 [1.000] -48.1535 [1.000] -48.1535 [1.000] -48.1513 [1.000] -[kpt 3 16 3] -48.1513 [1.000] -3.0520 [1.000] -3.0520 [1.000] -2.6212 [1.000] -2.6212 [1.000] -[kpt 3 16 4] 6.5658 [1.000] 6.5658 [1.000] 6.7002 [1.000] 6.7002 [1.000] 7.2973 [1.000] +[kpt 3 16 0] -89.0185 [1.000] -89.0185 [1.000] -87.4944 [1.000] -87.4944 [1.000] -49.9747 [1.000] +[kpt 3 16 1] -49.9747 [1.000] -49.9746 [1.000] -49.9746 [1.000] -49.9733 [1.000] -49.9733 [1.000] +[kpt 3 16 2] -48.1537 [1.000] -48.1537 [1.000] -48.1537 [1.000] -48.1537 [1.000] -48.1515 [1.000] +[kpt 3 16 3] -48.1515 [1.000] -3.0520 [1.000] -3.0520 [1.000] -2.6212 [1.000] -2.6212 [1.000] +[kpt 3 16 4] 6.5659 [1.000] 6.5659 [1.000] 6.7003 [1.000] 6.7003 [1.000] 7.2973 [1.000] [kpt 3 16 5] 7.2973 [1.000] 7.8778 [1.000] 7.8778 [1.000] 7.9322 [1.000] 7.9322 [1.000] -[kpt 3 16 6] 9.6382 [1.000] 9.6382 [1.000] 9.8982 [1.000] 9.8982 [1.000] 9.9115 [1.000] -[kpt 3 16 7] 9.9116 [1.000] 11.0803 [1.000] 11.0803 [1.000] 11.3568 [1.000] 11.3568 [1.000] -[kpt 3 16 8] 12.1144 [1.000] 12.1144 [1.000] 12.5614 [1.000] 12.5614 [1.000] 12.7235 [1.000] -[kpt 3 16 9] 12.7235 [1.000] 14.7271 [1.000] 14.7271 [1.000] 16.3195 [0.000] 16.3195 [0.000] -[kpt 3 16 10] 17.9576 [0.000] 17.9576 [0.000] 22.5282 [0.000] 22.5282 [0.000] 22.6897 [0.000] +[kpt 3 16 6] 9.6383 [1.000] 9.6383 [1.000] 9.8982 [1.000] 9.8982 [1.000] 9.9116 [1.000] +[kpt 3 16 7] 9.9116 [1.000] 11.0803 [1.000] 11.0803 [1.000] 11.3569 [1.000] 11.3569 [1.000] +[kpt 3 16 8] 12.1144 [1.000] 12.1144 [1.000] 12.5614 [1.000] 12.5614 [1.000] 12.7236 [1.000] +[kpt 3 16 9] 12.7236 [1.000] 14.7272 [1.000] 14.7272 [1.000] 16.3198 [0.000] 16.3198 [0.000] +[kpt 3 16 10] 17.9579 [0.000] 17.9579 [0.000] 22.5283 [0.000] 22.5283 [0.000] 22.6898 [0.000] [kpt 3 16 11] 22.6898 [0.000] @@ -1842,33 +1845,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 4 16 0] -89.0182 [1.000] -89.0182 [1.000] -87.4941 [1.000] -87.4941 [1.000] -49.9811 [1.000] -[kpt 4 16 1] -49.9811 [1.000] -49.9767 [1.000] -49.9767 [1.000] -49.9635 [1.000] -49.9635 [1.000] -[kpt 4 16 2] -48.1622 [1.000] -48.1622 [1.000] -48.1550 [1.000] -48.1550 [1.000] -48.1421 [1.000] -[kpt 4 16 3] -48.1421 [1.000] -2.9226 [1.000] -2.9226 [1.000] -2.7524 [1.000] -2.7524 [1.000] -[kpt 4 16 4] 6.3617 [1.000] 6.3617 [1.000] 6.6792 [1.000] 6.6792 [1.000] 7.6450 [1.000] -[kpt 4 16 5] 7.6450 [1.000] 7.7633 [1.000] 7.7633 [1.000] 8.3571 [1.000] 8.3571 [1.000] -[kpt 4 16 6] 9.1676 [1.000] 9.1676 [1.000] 9.2406 [1.000] 9.2406 [1.000] 10.4280 [1.000] -[kpt 4 16 7] 10.4280 [1.000] 11.3852 [1.000] 11.3852 [1.000] 11.5959 [1.000] 11.5959 [1.000] -[kpt 4 16 8] 11.8310 [1.000] 11.8310 [1.000] 12.4324 [1.000] 12.4324 [1.000] 12.7982 [1.000] -[kpt 4 16 9] 12.7982 [1.000] 14.6899 [1.000] 14.6899 [1.000] 16.3131 [0.000] 16.3131 [0.000] -[kpt 4 16 10] 17.9753 [0.000] 17.9753 [0.000] 22.5628 [0.000] 22.5628 [0.000] 22.6493 [0.000] -[kpt 4 16 11] 22.6493 [0.000] +[kpt 4 16 0] -89.0185 [1.000] -89.0185 [1.000] -87.4944 [1.000] -87.4944 [1.000] -49.9812 [1.000] +[kpt 4 16 1] -49.9812 [1.000] -49.9768 [1.000] -49.9768 [1.000] -49.9636 [1.000] -49.9636 [1.000] +[kpt 4 16 2] -48.1624 [1.000] -48.1624 [1.000] -48.1551 [1.000] -48.1551 [1.000] -48.1423 [1.000] +[kpt 4 16 3] -48.1423 [1.000] -2.9227 [1.000] -2.9227 [1.000] -2.7525 [1.000] -2.7525 [1.000] +[kpt 4 16 4] 6.3617 [1.000] 6.3617 [1.000] 6.6793 [1.000] 6.6793 [1.000] 7.6450 [1.000] +[kpt 4 16 5] 7.6450 [1.000] 7.7633 [1.000] 7.7633 [1.000] 8.3572 [1.000] 8.3572 [1.000] +[kpt 4 16 6] 9.1677 [1.000] 9.1677 [1.000] 9.2406 [1.000] 9.2406 [1.000] 10.4280 [1.000] +[kpt 4 16 7] 10.4280 [1.000] 11.3853 [1.000] 11.3853 [1.000] 11.5959 [1.000] 11.5959 [1.000] +[kpt 4 16 8] 11.8310 [1.000] 11.8310 [1.000] 12.4324 [1.000] 12.4324 [1.000] 12.7983 [1.000] +[kpt 4 16 9] 12.7983 [1.000] 14.6901 [1.000] 14.6901 [1.000] 16.3134 [0.000] 16.3134 [0.000] +[kpt 4 16 10] 17.9755 [0.000] 17.9755 [0.000] 22.5628 [0.000] 22.5628 [0.000] 22.6494 [0.000] +[kpt 4 16 11] 22.6494 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 16 0] -89.0182 [1.000] -89.0182 [1.000] -87.4941 [1.000] -87.4941 [1.000] -49.9811 [1.000] -[kpt 4 16 1] -49.9811 [1.000] -49.9767 [1.000] -49.9767 [1.000] -49.9635 [1.000] -49.9635 [1.000] -[kpt 4 16 2] -48.1622 [1.000] -48.1622 [1.000] -48.1550 [1.000] -48.1550 [1.000] -48.1421 [1.000] -[kpt 4 16 3] -48.1421 [1.000] -2.9226 [1.000] -2.9226 [1.000] -2.7524 [1.000] -2.7524 [1.000] -[kpt 4 16 4] 6.3617 [1.000] 6.3617 [1.000] 6.6792 [1.000] 6.6792 [1.000] 7.6450 [1.000] -[kpt 4 16 5] 7.6450 [1.000] 7.7633 [1.000] 7.7633 [1.000] 8.3571 [1.000] 8.3571 [1.000] -[kpt 4 16 6] 9.1676 [1.000] 9.1676 [1.000] 9.2406 [1.000] 9.2406 [1.000] 10.4280 [1.000] -[kpt 4 16 7] 10.4280 [1.000] 11.3852 [1.000] 11.3852 [1.000] 11.5959 [1.000] 11.5959 [1.000] -[kpt 4 16 8] 11.8310 [1.000] 11.8310 [1.000] 12.4324 [1.000] 12.4324 [1.000] 12.7982 [1.000] -[kpt 4 16 9] 12.7982 [1.000] 14.6899 [1.000] 14.6899 [1.000] 16.3131 [0.000] 16.3131 [0.000] -[kpt 4 16 10] 17.9753 [0.000] 17.9753 [0.000] 22.5628 [0.000] 22.5628 [0.000] 22.6493 [0.000] -[kpt 4 16 11] 22.6493 [0.000] +[kpt 4 16 0] -89.0185 [1.000] -89.0185 [1.000] -87.4944 [1.000] -87.4944 [1.000] -49.9812 [1.000] +[kpt 4 16 1] -49.9812 [1.000] -49.9768 [1.000] -49.9768 [1.000] -49.9636 [1.000] -49.9636 [1.000] +[kpt 4 16 2] -48.1624 [1.000] -48.1624 [1.000] -48.1551 [1.000] -48.1551 [1.000] -48.1423 [1.000] +[kpt 4 16 3] -48.1423 [1.000] -2.9227 [1.000] -2.9227 [1.000] -2.7525 [1.000] -2.7525 [1.000] +[kpt 4 16 4] 6.3617 [1.000] 6.3617 [1.000] 6.6793 [1.000] 6.6793 [1.000] 7.6450 [1.000] +[kpt 4 16 5] 7.6450 [1.000] 7.7633 [1.000] 7.7633 [1.000] 8.3572 [1.000] 8.3572 [1.000] +[kpt 4 16 6] 9.1677 [1.000] 9.1677 [1.000] 9.2406 [1.000] 9.2406 [1.000] 10.4280 [1.000] +[kpt 4 16 7] 10.4280 [1.000] 11.3853 [1.000] 11.3853 [1.000] 11.5959 [1.000] 11.5959 [1.000] +[kpt 4 16 8] 11.8310 [1.000] 11.8310 [1.000] 12.4324 [1.000] 12.4324 [1.000] 12.7983 [1.000] +[kpt 4 16 9] 12.7983 [1.000] 14.6901 [1.000] 14.6901 [1.000] 16.3134 [0.000] 16.3134 [0.000] +[kpt 4 16 10] 17.9755 [0.000] 17.9755 [0.000] 22.5628 [0.000] 22.5628 [0.000] 22.6494 [0.000] +[kpt 4 16 11] 22.6494 [0.000] @@ -1878,38 +1881,38 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 5 16 0] -89.0226 [1.000] -89.0226 [1.000] -87.4985 [1.000] -87.4985 [1.000] -49.9813 [1.000] -[kpt 5 16 1] -49.9813 [1.000] -49.9747 [1.000] -49.9747 [1.000] -49.9636 [1.000] -49.9636 [1.000] -[kpt 5 16 2] -48.1610 [1.000] -48.1610 [1.000] -48.1528 [1.000] -48.1528 [1.000] -48.1419 [1.000] -[kpt 5 16 3] -48.1419 [1.000] -2.6711 [1.000] -2.6711 [1.000] -2.5368 [1.000] -2.5368 [1.000] -[kpt 5 16 4] 5.7733 [1.000] 5.7733 [1.000] 5.7857 [1.000] 5.7857 [1.000] 6.5326 [1.000] -[kpt 5 16 5] 6.5326 [1.000] 6.5483 [1.000] 6.5483 [1.000] 8.8999 [1.000] 8.8999 [1.000] +[kpt 5 16 0] -89.0229 [1.000] -89.0229 [1.000] -87.4988 [1.000] -87.4988 [1.000] -49.9814 [1.000] +[kpt 5 16 1] -49.9814 [1.000] -49.9749 [1.000] -49.9749 [1.000] -49.9638 [1.000] -49.9638 [1.000] +[kpt 5 16 2] -48.1611 [1.000] -48.1611 [1.000] -48.1530 [1.000] -48.1530 [1.000] -48.1420 [1.000] +[kpt 5 16 3] -48.1420 [1.000] -2.6711 [1.000] -2.6711 [1.000] -2.5368 [1.000] -2.5368 [1.000] +[kpt 5 16 4] 5.7733 [1.000] 5.7733 [1.000] 5.7857 [1.000] 5.7857 [1.000] 6.5327 [1.000] +[kpt 5 16 5] 6.5327 [1.000] 6.5484 [1.000] 6.5484 [1.000] 8.8999 [1.000] 8.8999 [1.000] [kpt 5 16 6] 9.4864 [1.000] 9.4864 [1.000] 9.7301 [1.000] 9.7301 [1.000] 10.5348 [1.000] [kpt 5 16 7] 10.5348 [1.000] 11.6403 [1.000] 11.6403 [1.000] 11.8856 [1.000] 11.8856 [1.000] -[kpt 5 16 8] 11.9908 [1.000] 11.9908 [1.000] 12.1825 [1.000] 12.1825 [1.000] 14.9098 [1.000] -[kpt 5 16 9] 14.9098 [1.000] 14.9307 [1.000] 14.9307 [1.000] 17.9895 [0.000] 17.9895 [0.000] -[kpt 5 16 10] 18.0038 [0.000] 18.0038 [0.000] 20.9276 [0.000] 20.9276 [0.000] 21.0050 [0.000] +[kpt 5 16 8] 11.9908 [1.000] 11.9908 [1.000] 12.1826 [1.000] 12.1826 [1.000] 14.9099 [1.000] +[kpt 5 16 9] 14.9099 [1.000] 14.9309 [1.000] 14.9309 [1.000] 17.9898 [0.000] 17.9898 [0.000] +[kpt 5 16 10] 18.0040 [0.000] 18.0040 [0.000] 20.9276 [0.000] 20.9276 [0.000] 21.0050 [0.000] [kpt 5 16 11] 21.0050 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 16 0] -89.0226 [1.000] -89.0226 [1.000] -87.4985 [1.000] -87.4985 [1.000] -49.9813 [1.000] -[kpt 5 16 1] -49.9813 [1.000] -49.9747 [1.000] -49.9747 [1.000] -49.9636 [1.000] -49.9636 [1.000] -[kpt 5 16 2] -48.1610 [1.000] -48.1610 [1.000] -48.1528 [1.000] -48.1528 [1.000] -48.1419 [1.000] -[kpt 5 16 3] -48.1419 [1.000] -2.6711 [1.000] -2.6711 [1.000] -2.5368 [1.000] -2.5368 [1.000] -[kpt 5 16 4] 5.7733 [1.000] 5.7733 [1.000] 5.7857 [1.000] 5.7857 [1.000] 6.5326 [1.000] -[kpt 5 16 5] 6.5326 [1.000] 6.5483 [1.000] 6.5483 [1.000] 8.8999 [1.000] 8.8999 [1.000] +[kpt 5 16 0] -89.0229 [1.000] -89.0229 [1.000] -87.4988 [1.000] -87.4988 [1.000] -49.9814 [1.000] +[kpt 5 16 1] -49.9814 [1.000] -49.9749 [1.000] -49.9749 [1.000] -49.9638 [1.000] -49.9638 [1.000] +[kpt 5 16 2] -48.1611 [1.000] -48.1611 [1.000] -48.1530 [1.000] -48.1530 [1.000] -48.1420 [1.000] +[kpt 5 16 3] -48.1420 [1.000] -2.6711 [1.000] -2.6711 [1.000] -2.5368 [1.000] -2.5368 [1.000] +[kpt 5 16 4] 5.7733 [1.000] 5.7733 [1.000] 5.7857 [1.000] 5.7857 [1.000] 6.5327 [1.000] +[kpt 5 16 5] 6.5327 [1.000] 6.5484 [1.000] 6.5484 [1.000] 8.8999 [1.000] 8.8999 [1.000] [kpt 5 16 6] 9.4864 [1.000] 9.4864 [1.000] 9.7301 [1.000] 9.7301 [1.000] 10.5348 [1.000] [kpt 5 16 7] 10.5348 [1.000] 11.6403 [1.000] 11.6403 [1.000] 11.8856 [1.000] 11.8856 [1.000] -[kpt 5 16 8] 11.9908 [1.000] 11.9908 [1.000] 12.1825 [1.000] 12.1825 [1.000] 14.9098 [1.000] -[kpt 5 16 9] 14.9098 [1.000] 14.9307 [1.000] 14.9307 [1.000] 17.9895 [0.000] 17.9895 [0.000] -[kpt 5 16 10] 18.0038 [0.000] 18.0038 [0.000] 20.9276 [0.000] 20.9276 [0.000] 21.0050 [0.000] +[kpt 5 16 8] 11.9908 [1.000] 11.9908 [1.000] 12.1826 [1.000] 12.1826 [1.000] 14.9099 [1.000] +[kpt 5 16 9] 14.9099 [1.000] 14.9309 [1.000] 14.9309 [1.000] 17.9898 [0.000] 17.9898 [0.000] +[kpt 5 16 10] 18.0040 [0.000] 18.0041 [0.000] 20.9276 [0.000] 20.9276 [0.000] 21.0050 [0.000] [kpt 5 16 11] 21.0050 [0.000] Total charge in supercell = 96.00000000 - volume and energy per atom = 9.06721526 -2305.26963780 eV + volume and energy per atom = 9.06721526 -2305.26796571 eV @ION Ion Species Magnetization(Voronoi) @ION 1 O -0.084 @@ -1921,11 +1924,11 @@ Total charge in supercell = 96.00000000 @ION 7 Ni -1.762 @ION 8 Ni -1.762 - Vdd took 0.000405 seconds + Vdd took 0.000406 seconds WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 4 files = 12.9 Mb -WriteData: writing took 0.1 seconds, writing speed 92.336 Mbps -WriteRestart: writing took 0.3 seconds +WriteData: writing took 0.1 seconds, writing speed 93.058 Mbps +WriteRestart: writing took 0.2 seconds @@ -1933,7 +1936,7 @@ WriteRestart: writing took 0.3 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 O 0.0000000 0.0000000 3.9405500 -0.240 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 1 O 0.0000000 0.0000000 3.9405500 -0.241 0.0000000 0.0000000 0.0000000 1 1 1 @ION 2 O 0.0000000 3.9405500 0.0000000 -0.242 0.0000000 0.0000000 0.0000000 1 1 1 @ION 3 O 3.9405500 0.0000000 0.0000000 -0.243 0.0000000 0.0000000 0.0000000 1 1 1 @ION 4 O 3.9405500 3.9405500 3.9405500 -0.244 0.0000000 0.0000000 0.0000000 1 1 1 @@ -1954,31 +1957,31 @@ WriteRestart: writing took 0.3 seconds WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 4 files = 12.9 Mb -WriteData: writing took 0.1 seconds, writing speed 92.338 Mbps +WriteData: writing took 0.1 seconds, writing speed 93.457 Mbps WriteRestart: writing took 0.2 seconds --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 45.79 2.86 +1-TOTAL 47.18 2.95 ----------------------------------------------------------------------------- - 1-TOTAL: Init 2.50 0.16 - 1-TOTAL: run 43.30 2.71 + 1-TOTAL: Init 2.86 0.18 + 1-TOTAL: run 44.32 2.77 --------------------------------------------------------------------------- 1-TOTAL: run: Force 0.92 0.06 - 1-TOTAL: run: Scf steps 40.77 2.55 + 1-TOTAL: run: Scf steps 41.77 2.61 2-Force 0.92 0.06 ----------------------------------------------------------------------------- 2-Force: LDA+U 0.21 0.01 --------------------------------------------------------------------------- - 2-Force: LDAU: non-local-betaxpsi 0.03 0.00 + 2-Force: LDAU: non-local-betaxpsi 0.02 0.00 2-Force: LDAU: non-local-partial 0.00 0.00 2-Force: core correction 0.00 0.00 2-Force: corrections 0.24 0.02 - 2-Force: ion-ion 0.03 0.00 - 2-Force: local 0.04 0.00 + 2-Force: ion-ion 0.04 0.00 + 2-Force: local 0.03 0.00 2-Force: non-local 0.39 0.02 2-Force: non-local-betaxpsi 0.15 0.01 2-Force: non-local-get gamma 0.00 0.00 @@ -1989,26 +1992,26 @@ WriteRestart: writing took 0.2 seconds 2-Force: non-local-veff grad 0.01 0.00 2-Force: symmetrization 0.00 0.00 -2-Init 2.50 0.16 +2-Init 2.86 0.18 ----------------------------------------------------------------------------- - 2-Init: KpointClass 0.57 0.04 + 2-Init: KpointClass 0.56 0.03 2-Init: LcaoGetPsi 0.07 0.00 - 2-Init: LcaoGetRho 0.22 0.01 + 2-Init: LcaoGetRho 0.23 0.01 2-Init: ReinitIonicPotentials 0.20 0.01 - 2-Init: betaxpsi 0.18 0.01 + 2-Init: betaxpsi 0.13 0.01 2-Init: exchange/correlation 0.03 0.00 2-Init: hartree 0.01 0.00 2-Init: normalization 0.01 0.00 - 2-Init: radial potentials 0.29 0.02 - 2-Init: subdiag 0.32 0.02 + 2-Init: radial potentials 0.31 0.02 + 2-Init: subdiag 0.26 0.02 2-Init: weights 0.04 0.00 -2-Scf steps 40.77 2.55 +2-Scf steps 41.77 2.61 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 32.48 2.03 - 2-Scf steps: GetNewRho 3.61 0.23 + 2-Scf steps: Davidson 32.43 2.03 + 2-Scf steps: GetNewRho 4.85 0.30 2-Scf steps: Hartree 0.30 0.02 - 2-Scf steps: MixRho 0.18 0.01 + 2-Scf steps: MixRho 0.17 0.01 2-Scf steps: exchange/correlation 0.37 0.02 3-MgridSubspace: ldaUop x psi 0.00 0.00 @@ -2018,15 +2021,15 @@ WriteRestart: writing took 0.2 seconds 3-ReinitIonicPotentials: GetWeight 0.16 0.01 3-ReinitIonicPotentials: get_QI 0.00 0.00 3-ReinitIonicPotentials: get_qqq 0.00 0.00 - 3-ReinitIonicPotentials: init_nuc 0.01 0.00 + 3-ReinitIonicPotentials: init_nuc 0.02 0.00 -4-Diagonalization 0.32 0.02 +4-Diagonalization 0.26 0.02 ----------------------------------------------------------------------------- - 4-Diagonalization: Eigensolver 0.03 0.00 + 4-Diagonalization: Eigensolver 0.00 0.00 4-Diagonalization: Hpsi 0.18 0.01 - 4-Diagonalization: Update orbitals 0.05 0.00 - 4-Diagonalization: dsygvx/zhegvx/folded 0.03 0.00 - 4-Diagonalization: lapack 0.03 0.00 + 4-Diagonalization: Update orbitals 0.02 0.00 + 4-Diagonalization: dsygvx/zhegvx/folded 0.00 0.00 + 4-Diagonalization: lapack 0.00 0.00 4-Diagonalization: matrix setup/reduce 0.05 0.00 5-Functional 0.39 0.02 @@ -2036,47 +2039,47 @@ WriteRestart: writing took 0.2 seconds 5-Functional: vxc local 0.22 0.01 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 32.48 2.03 +6-Davidson 32.43 2.03 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 4.58 0.29 - 6-Davidson: apply hamiltonian 7.52 0.47 - 6-Davidson: diagonalization 2.55 0.16 - 6-Davidson: generate residuals 3.04 0.19 - 6-Davidson: ldaUop x psi 0.53 0.03 - 6-Davidson: matrix setup/reduce 4.54 0.28 + 6-Davidson: Betaxpsi 4.29 0.27 + 6-Davidson: apply hamiltonian 7.49 0.47 + 6-Davidson: diagonalization 2.95 0.18 + 6-Davidson: generate residuals 3.24 0.20 + 6-Davidson: ldaUop x psi 0.52 0.03 + 6-Davidson: matrix setup/reduce 4.33 0.27 6-Davidson: normalization 0.11 0.01 - 6-Davidson: precondition 6.74 0.42 - 6-Davidson: refresh h_psi and s_psi 0.19 0.01 + 6-Davidson: precondition 6.55 0.41 + 6-Davidson: refresh h_psi and s_psi 0.22 0.01 6-Davidson: reset hr,sr,vr 0.00 0.00 - 6-Davidson: rotate orbitals 1.51 0.09 + 6-Davidson: rotate orbitals 1.55 0.10 -AppNls 3.96 0.25 +AppNls 3.93 0.25 ----------------------------------------------------------------------------- AppNls: data_rearrange 0.01 0.00 --------------------------------------------------------------------------- - AppNls: data_rearrange: alloc and zeros 0.00 0.00 + AppNls: data_rearrange: alloc and zeros 0.01 0.00 AppNls: data_rearrange: dnm 0.00 0.00 AppNls: data_rearrange: sint 0.00 0.00 - AppNls: ldaU 0.51 0.03 - AppNls: nv 3.03 0.19 + AppNls: ldaU 0.50 0.03 + AppNls: nv 2.99 0.19 AppNls: nv_work 0.00 0.00 Compute Hpsi 0.18 0.01 ----------------------------------------------------------------------------- - Compute Hpsi: AppNls 0.10 0.01 - Compute Hpsi: Threaded Apply H 0.08 0.00 + Compute Hpsi: AppNls 0.09 0.01 + Compute Hpsi: Threaded Apply H 0.09 0.01 -GlobalSums 0.19 0.01 +GlobalSums 0.20 0.01 -Init 1.93 0.12 +Init 2.30 0.14 -Init Voronoi 0.24 0.02 +Init Voronoi 0.25 0.02 Mix LdaU 0.00 0.00 ----------------------------------------------------------------------------- Mix LdaU: Linear 0.00 0.00 -Mix rho 0.18 0.01 +Mix rho 0.17 0.01 ----------------------------------------------------------------------------- Mix rho: Broyden 0.16 0.01 @@ -2089,11 +2092,11 @@ VhPfft 0.15 0.01 Weight 0.02 0.00 -radial beta 0.22 0.01 +radial beta 0.23 0.01 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 0.28 0.28 0.28 +GlobalSums 0.38 0.38 0.38 ----------------------------------------------------------------------------- diff --git a/tests/RMG/Ni_Semilocal/input b/tests/RMG/Ni_Semilocal/input index 6ffc1a8bd..fa19324d9 100644 --- a/tests/RMG/Ni_Semilocal/input +++ b/tests/RMG/Ni_Semilocal/input @@ -1,7 +1,7 @@ # Description of run. description="Nickel atom test using semi-local potential" use_bessel_projectors = "true" -test_energy = "-113.34192292" +test_energy = "-113.34187864" # Wavefunction grid wavefunction_grid="96 96 96" diff --git a/tests/RMG/Ni_Semilocal/input.00.log b/tests/RMG/Ni_Semilocal/input.00.log index a61e13311..95f9f9150 100644 --- a/tests/RMG/Ni_Semilocal/input.00.log +++ b/tests/RMG/Ni_Semilocal/input.00.log @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: v5.3.0_46_gd7d714f1 -Build Date: Jun 6 2023 13:39:29 -Start time: Tue Jun 6 14:11:00 2023 +Code Revision: 6.1.0-develop-97c024da +Build Date: Jun 20 2024 17:43:18 +Start time: Thu Jun 20 17:54:52 2024 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -35,8 +35,8 @@ Processor Topology X direction: 4 Y direction: 2 Z direction: 2 - MG Threads/PE: 2 - OMP Threads/PE: 2 + MG Threads/PE: 1 + OMP Threads/PE: 1 Grid Points (Linear Anisotropy: 1.000) X: Total: 96 Per PE: 24 Spacing:0.188 a0 @@ -84,11 +84,14 @@ SCF Cycle Settings Hartree Solver: PFFT Interpolation type: FFT +Adaptive Interpolation + On: cmix 0.196956836 + Finite Difference parameters Kohn Sham FD Order: 8 Force Gradient Order: 8 Adaptive Finite Differencing: On - Adaptive CFAC: 0.132681943 + Adaptive CFAC: 0.140374382 Subspace Diagonalization Options Frequency: every 1 SCF step(s) @@ -152,216 +155,193 @@ Diagonalization using scalapack for step=0 count=0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 -1 0] -70.9213 [2.000] -70.9213 [2.000] -70.9213 [2.000] -8.4236 [1.600] -8.4236 [1.600] -[kpt 0 -1 1] -8.4231 [1.600] -8.4231 [1.600] -8.4231 [1.600] -5.2535 [2.000] 813.6329 [0.000] -[kpt 0 -1 2] 1632.0840 [0.000] 1694.4729 [0.000] 1755.0309 [0.000] 1854.6561 [0.000] 1913.9101 [0.000] -[kpt 0 -1 3] 1922.5032 [0.000] - - -Charge density mixing: Linear with a constant of 0.50 +[kpt 0 -1 0] -70.9212 [2.000] -70.9212 [2.000] -70.9212 [2.000] -8.4234 [1.600] -8.4234 [1.600] +[kpt 0 -1 1] -8.4230 [1.600] -8.4230 [1.600] -8.4230 [1.600] -5.2544 [2.000] 0.1970 [0.000] +[kpt 0 -1 2] 1.1758 [0.000] 1.1758 [0.000] 1.1758 [0.000] 1.5594 [0.000] 1.5594 [0.000] +[kpt 0 -1 3] 2.6883 [0.000] -Diagonalization using scalapack for step=0 count=1 +Davidson converged in 2 steps -FERMI ENERGY = -5.26921662 eV -@@ EIGENVALUE SUM = -18.529490 Ha +FERMI ENERGY = -5.25776316 eV +@@ EIGENVALUE SUM = -18.500657 Ha @@ ION_ION = -20.176338 Ha -@@ ELECTROSTATIC = -78.289090 Ha -@@ VXC = -15.795244 Ha -@@ EXC = -12.144936 Ha -@@ TOTAL ENERGY = -113.344610 Ha +@@ ELECTROSTATIC = -78.316401 Ha +@@ VXC = -15.799128 Ha +@@ EXC = -12.147598 Ha +@@ TOTAL ENERGY = -113.341866 Ha @@ estimated error = **************** -Charge density mixing: Linear with a constant of 0.50 +Charge density mixing: Broyden + + charge density is NEGATIVE after interpolation, minimum is -5.045950e-08 + minimum charge density with core charge added is -5.045950e-08 WriteRestart: Output file given as /dev/null, no restart data written ... KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -70.9837 [2.000] -70.9836 [2.000] -70.9836 [2.000] -8.4719 [1.600] -8.4719 [1.600] -[kpt 0 0 1] -8.4714 [1.600] -8.4714 [1.600] -8.4714 [1.600] -5.2692 [2.000] 0.4791 [0.000] -[kpt 0 0 2] 8.6559 [0.000] 11.0683 [0.000] 14.6764 [0.000] 17.7647 [0.000] 21.3960 [0.000] -[kpt 0 0 3] 24.1817 [0.000] +[kpt 0 0 0] -70.9212 [2.000] -70.9212 [2.000] -70.9212 [2.000] -8.4235 [1.600] -8.4235 [1.600] +[kpt 0 0 1] -8.4230 [1.600] -8.4230 [1.600] -8.4230 [1.600] -5.2578 [2.000] 0.0942 [0.000] +[kpt 0 0 2] 0.0942 [0.000] 0.0942 [0.000] 0.1065 [0.000] 1.3825 [0.000] 1.3825 [0.000] +[kpt 0 0 3] 2.1796 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 0/100 scf: 0/100 step time: 1.63 scf time: 1.66 secs RMS[dV]: 3.86e-03 ] - - -average potential = -1.97e-15 + quench: [md: 0/100 scf: 0/100 step time: 1.33 scf time: 1.35 secs RMS[dV]: ******** ] -Diagonalization using scalapack for step=1 count=2 +average potential = -1.09e-14 +Davidson converged in 3 steps -FERMI ENERGY = -5.29444200 eV -@@ EIGENVALUE SUM = -18.558769 Ha +FERMI ENERGY = -5.29326701 eV +@@ EIGENVALUE SUM = -18.561429 Ha @@ ION_ION = -20.176338 Ha -@@ ELECTROSTATIC = -78.254731 Ha -@@ VXC = -15.791148 Ha -@@ EXC = -12.141907 Ha -@@ TOTAL ENERGY = -113.340597 Ha -@@ estimated error = 1.62e-05 Ha -Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 1.55 scf time: 3.21 secs RMS[dV]: 3.26e-03 ] - +@@ ELECTROSTATIC = -78.253332 Ha +@@ VXC = -15.790832 Ha +@@ EXC = -12.141582 Ha +@@ TOTAL ENERGY = -113.341848 Ha +@@ estimated error = 5.84e-05 Ha +Charge density mixing: Broyden -average potential = -1.43e-15 + charge density is NEGATIVE after interpolation, minimum is -4.698874e-08 + minimum charge density with core charge added is -4.698874e-08 + quench: [md: 0/100 scf: 1/100 step time: 1.43 scf time: 2.79 secs RMS[dV]: 3.82e-03 ] -Diagonalization using scalapack for step=2 count=3 +average potential = -6.22e-15 +Davidson converged in 2 steps -FERMI ENERGY = -5.30625541 eV -@@ EIGENVALUE SUM = -18.573548 Ha +FERMI ENERGY = -5.30111813 eV +@@ EIGENVALUE SUM = -18.570154 Ha @@ ION_ION = -20.176338 Ha -@@ ELECTROSTATIC = -78.239308 Ha -@@ VXC = -15.789379 Ha -@@ EXC = -12.140588 Ha -@@ TOTAL ENERGY = -113.340403 Ha -@@ estimated error = 3.39e-06 Ha -Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 2/100 step time: 1.68 scf time: 4.89 secs RMS[dV]: 1.09e-03 ] - +@@ ELECTROSTATIC = -78.244306 Ha +@@ VXC = -15.789906 Ha +@@ EXC = -12.140973 Ha +@@ TOTAL ENERGY = -113.341865 Ha +@@ estimated error = 2.10e-06 Ha +Charge density mixing: Broyden -average potential = 4.11e-16 + charge density is NEGATIVE after interpolation, minimum is -6.024801e-04 + minimum charge density with core charge added is -6.024801e-04 + quench: [md: 0/100 scf: 2/100 step time: 1.38 scf time: 4.16 secs RMS[dV]: 2.49e-03 ] -Diagonalization using scalapack for step=3 count=4 +average potential = -7.76e-15 +Davidson converged in 2 steps -FERMI ENERGY = -5.30982137 eV -@@ EIGENVALUE SUM = -18.577875 Ha +FERMI ENERGY = -5.30600111 eV +@@ EIGENVALUE SUM = -18.570969 Ha @@ ION_ION = -20.176338 Ha -@@ ELECTROSTATIC = -78.235508 Ha -@@ VXC = -15.789013 Ha -@@ EXC = -12.140337 Ha -@@ TOTAL ENERGY = -113.341044 Ha -@@ estimated error = 3.44e-07 Ha -Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 3/100 step time: 1.66 scf time: 6.55 secs RMS[dV]: 5.62e-04 ] +@@ ELECTROSTATIC = -78.243533 Ha +@@ VXC = -15.790182 Ha +@@ EXC = -12.141222 Ha +@@ TOTAL ENERGY = -113.341880 Ha +@@ estimated error = 4.75e-07 Ha +Charge density mixing: Broyden + + charge density is NEGATIVE after interpolation, minimum is -2.109983e-04 + minimum charge density with core charge added is -2.109983e-04 + quench: [md: 0/100 scf: 3/100 step time: 1.32 scf time: 5.49 secs RMS[dV]: 2.81e-03 ] -average potential = 1.37e-15 -Davidson incomplete convergence steps = 8 +average potential = 4.79e-15 +Davidson converged in 3 steps -FERMI ENERGY = -5.30991237 eV -@@ EIGENVALUE SUM = -18.577919 Ha +FERMI ENERGY = -5.30646184 eV +@@ EIGENVALUE SUM = -18.572112 Ha @@ ION_ION = -20.176338 Ha -@@ ELECTROSTATIC = -78.236326 Ha -@@ VXC = -15.789151 Ha -@@ EXC = -12.140492 Ha -@@ TOTAL ENERGY = -113.341924 Ha -@@ estimated error = 1.03e-07 Ha +@@ ELECTROSTATIC = -78.242346 Ha +@@ VXC = -15.789991 Ha +@@ EXC = -12.141075 Ha +@@ TOTAL ENERGY = -113.341880 Ha +@@ estimated error = 2.93e-08 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 4/100 step time: 2.78 scf time: 9.33 secs RMS[dV]: 3.31e-04 ] + charge density is NEGATIVE after interpolation, minimum is -1.750323e-09 + minimum charge density with core charge added is -1.750323e-09 + quench: [md: 0/100 scf: 4/100 step time: 1.52 scf time: 7.01 secs RMS[dV]: 7.10e-04 ] -average potential = 2.24e-15 -Davidson converged in 6 steps -FERMI ENERGY = -5.30682899 eV -@@ EIGENVALUE SUM = -18.572659 Ha +average potential = -2.29e-15 +Davidson converged in 3 steps + +FERMI ENERGY = -5.30658083 eV +@@ EIGENVALUE SUM = -18.572298 Ha @@ ION_ION = -20.176338 Ha -@@ ELECTROSTATIC = -78.241834 Ha -@@ VXC = -15.789936 Ha -@@ EXC = -12.141028 Ha -@@ TOTAL ENERGY = -113.341922 Ha -@@ estimated error = 5.83e-07 Ha +@@ ELECTROSTATIC = -78.242152 Ha +@@ VXC = -15.789954 Ha +@@ EXC = -12.141047 Ha +@@ TOTAL ENERGY = -113.341879 Ha +@@ estimated error = 1.89e-09 Ha Charge density mixing: Broyden KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 5 0] -71.0649 [2.000] -71.0649 [2.000] -71.0649 [2.000] -8.5484 [1.600] -8.5484 [1.600] -[kpt 0 5 1] -8.5479 [1.600] -8.5479 [1.600] -8.5479 [1.600] -5.3068 [2.000] -0.0969 [0.000] -[kpt 0 5 2] -0.0914 [0.000] -0.0913 [0.000] -0.0912 [0.000] 1.1564 [0.000] 1.1567 [0.000] -[kpt 0 5 3] 1.9999 [0.000] +[kpt 0 5 0] -71.0643 [2.000] -71.0643 [2.000] -71.0643 [2.000] -8.5477 [1.600] -8.5477 [1.600] +[kpt 0 5 1] -8.5472 [1.600] -8.5472 [1.600] -8.5472 [1.600] -5.3066 [2.000] -0.0990 [0.000] +[kpt 0 5 2] -0.0920 [0.000] -0.0920 [0.000] -0.0920 [0.000] 1.1517 [0.000] 1.1517 [0.000] +[kpt 0 5 3] 2.0073 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 0/100 scf: 5/100 step time: 2.48 scf time: 11.81 secs RMS[dV]: 3.30e-04 ] - - -average potential = -1.32e-16 -Davidson converged in 3 steps - -FERMI ENERGY = -5.30645522 eV -@@ EIGENVALUE SUM = -18.572168 Ha -@@ ION_ION = -20.176338 Ha -@@ ELECTROSTATIC = -78.242335 Ha -@@ VXC = -15.789986 Ha -@@ EXC = -12.141068 Ha -@@ TOTAL ENERGY = -113.341922 Ha -@@ estimated error = 1.88e-08 Ha -Charge density mixing: Broyden - quench: [md: 0/100 scf: 6/100 step time: 1.78 scf time: 13.60 secs RMS[dV]: 1.43e-04 ] - - -average potential = -2.35e-15 -Davidson converged in 3 steps + quench: [md: 0/100 scf: 5/100 step time: 1.38 scf time: 8.39 secs RMS[dV]: 8.82e-04 ] -FERMI ENERGY = -5.30651480 eV -@@ EIGENVALUE SUM = -18.572475 Ha -@@ ION_ION = -20.176338 Ha -@@ ELECTROSTATIC = -78.242013 Ha -@@ VXC = -15.789929 Ha -@@ EXC = -12.141026 Ha -@@ TOTAL ENERGY = -113.341923 Ha -@@ estimated error = 3.90e-09 Ha -Charge density mixing: Broyden - quench: [md: 0/100 scf: 7/100 step time: 1.64 scf time: 15.24 secs RMS[dV]: 1.12e-04 ] +average potential = 1.97e-15 +Davidson converged in 5 steps -average potential = -6.91e-16 -Davidson converged in 2 steps - -FERMI ENERGY = -5.30647206 eV -@@ EIGENVALUE SUM = -18.572348 Ha +FERMI ENERGY = -5.30652791 eV +@@ EIGENVALUE SUM = -18.572289 Ha @@ ION_ION = -20.176338 Ha -@@ ELECTROSTATIC = -78.242144 Ha +@@ ELECTROSTATIC = -78.242159 Ha @@ VXC = -15.789950 Ha -@@ EXC = -12.141042 Ha -@@ TOTAL ENERGY = -113.341923 Ha -@@ estimated error = 5.64e-10 Ha +@@ EXC = -12.141043 Ha +@@ TOTAL ENERGY = -113.341879 Ha +@@ estimated error = 7.78e-11 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 8/100 step time: 1.48 scf time: 16.72 secs RMS[dV]: 1.29e-05 ] + quench: [md: 0/100 scf: 6/100 step time: 1.54 scf time: 9.93 secs RMS[dV]: 2.04e-04 ] -average potential = -1.63e-15 -Davidson converged in 4 steps +average potential = -1.33e-15 +Davidson converged in 2 steps -FERMI ENERGY = -5.30649454 eV -@@ EIGENVALUE SUM = -18.572337 Ha +FERMI ENERGY = -5.30651259 eV +@@ EIGENVALUE SUM = -18.572265 Ha @@ ION_ION = -20.176338 Ha -@@ ELECTROSTATIC = -78.242157 Ha -@@ VXC = -15.789955 Ha +@@ ELECTROSTATIC = -78.242185 Ha +@@ VXC = -15.789954 Ha @@ EXC = -12.141046 Ha -@@ TOTAL ENERGY = -113.341923 Ha -@@ estimated error = 3.55e-11 Ha +@@ TOTAL ENERGY = -113.341879 Ha +@@ estimated error = 1.14e-11 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 9/100 step time: 2.23 scf time: 18.95 secs RMS[dV]: 8.29e-06 ] + quench: [md: 0/100 scf: 7/100 step time: 1.64 scf time: 11.57 secs RMS[dV]: 8.05e-05 ] - Convergence criterion reached: Energy variation (2.56e-12) is lower than threshold (1.00e-11) + Convergence criterion reached: Energy variation (6.87e-13) is lower than threshold (1.00e-11) potential convergence has been achieved. stopping ... -[ 0 10 10 21 ] Quench.cpp: final total energy from eig sum = -113.34192289 Ha +[ 0 8 8 29 ] common_prototypes1.h: +final total energy from eig sum = -113.34187864 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 10 0] -71.0644 [2.000] -71.0644 [2.000] -71.0644 [2.000] -8.5478 [1.600] -8.5478 [1.600] -[kpt 0 10 1] -8.5472 [1.600] -8.5472 [1.600] -8.5472 [1.600] -5.3065 [2.000] -0.1012 [0.000] -[kpt 0 10 2] -0.0920 [0.000] -0.0920 [0.000] -0.0920 [0.000] 1.1512 [0.000] 1.1512 [0.000] -[kpt 0 10 3] 1.9983 [0.000] +[kpt 0 8 0] -71.0642 [2.000] -71.0642 [2.000] -71.0642 [2.000] -8.5476 [1.600] -8.5476 [1.600] +[kpt 0 8 1] -8.5471 [1.600] -8.5471 [1.600] -8.5471 [1.600] -5.3065 [2.000] -0.1010 [0.000] +[kpt 0 8 2] -0.0920 [0.000] -0.0920 [0.000] -0.0920 [0.000] 1.1512 [0.000] 1.1512 [0.000] +[kpt 0 8 3] 1.9972 [0.000] Total charge in supercell = 16.00000000 - volume and energy per atom = 864.21323680 -3084.19064381 eV + volume and energy per atom = 864.21323680 -3084.18943972 eV - Vdd took 0.001476 seconds + Vdd took 0.001374 seconds WriteRestart: Output file given as /dev/null, no restart data written ... @@ -388,152 +368,135 @@ WriteRestart: Output file given as /dev/null, no restart data written ... --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 21.63 2.16 +1-TOTAL 29.14 3.64 ----------------------------------------------------------------------------- - 1-TOTAL: Init 2.42 0.24 - 1-TOTAL: run 19.21 1.92 + 1-TOTAL: Init 17.01 2.13 + 1-TOTAL: run 12.12 1.52 --------------------------------------------------------------------------- - 1-TOTAL: run: Force 0.17 0.02 - 1-TOTAL: run: Scf steps 18.92 1.89 + 1-TOTAL: run: Force 0.13 0.02 + 1-TOTAL: run: Scf steps 11.54 1.44 -2-Force 0.17 0.02 +2-Force 0.13 0.02 ----------------------------------------------------------------------------- 2-Force: core correction 0.00 0.00 - 2-Force: corrections 0.04 0.00 + 2-Force: corrections 0.03 0.00 2-Force: ion-ion 0.02 0.00 2-Force: local 0.05 0.01 - 2-Force: non-local 0.06 0.01 - 2-Force: non-local-betaxpsi 0.03 0.00 + 2-Force: non-local 0.04 0.01 + 2-Force: non-local-betaxpsi 0.02 0.00 2-Force: non-local-get gamma 0.00 0.00 2-Force: non-local-nlforce_par_Q 0.01 0.00 2-Force: non-local-nlforce_par_gamma 0.00 0.00 2-Force: non-local-nlforce_par_omega 0.00 0.00 2-Force: non-local-partial gamma 0.00 0.00 - 2-Force: non-local-veff grad 0.01 0.00 + 2-Force: non-local-veff grad 0.00 0.00 -2-Init 2.42 0.24 +2-Init 17.01 2.13 ----------------------------------------------------------------------------- - 2-Init: GetNewRho 0.15 0.01 - 2-Init: KpointClass 0.37 0.04 - 2-Init: LcaoGetPsi 0.04 0.00 - 2-Init: LcaoGetRho 0.03 0.00 - 2-Init: ReinitIonicPotentials 0.44 0.04 - 2-Init: betaxpsi 0.03 0.00 - 2-Init: exchange/correlation 0.28 0.03 - 2-Init: hartree 0.28 0.03 + 2-Init: KpointClass 0.34 0.04 + 2-Init: LcaoGetPsi 13.82 1.73 + 2-Init: LcaoGetRho 0.02 0.00 + 2-Init: ReinitIonicPotentials 0.30 0.04 + 2-Init: betaxpsi 0.02 0.00 + 2-Init: exchange/correlation 0.23 0.03 + 2-Init: hartree 0.22 0.03 2-Init: normalization 0.00 0.00 - 2-Init: radial potentials 0.17 0.02 - 2-Init: subdiag 0.12 0.01 - 2-Init: weights 0.22 0.02 + 2-Init: radial potentials 0.15 0.02 + 2-Init: subdiag 0.04 0.01 + 2-Init: weights 0.18 0.02 -2-Scf steps 18.92 1.89 ------------------------------------------------------------------------------ - 2-Scf steps: Davidson 7.08 0.71 - 2-Scf steps: GetNewRho 1.66 0.17 - 2-Scf steps: Hartree 3.76 0.38 - 2-Scf steps: MgridSubspace 2.97 0.30 - 2-Scf steps: MixRho 0.21 0.02 - 2-Scf steps: exchange/correlation 2.05 0.21 - -3-MgridSubspace 2.97 0.30 +2-Scf steps 11.54 1.44 ----------------------------------------------------------------------------- - 3-MgridSubspace: AppNls 0.18 0.02 - 3-MgridSubspace: Beta x psi 0.32 0.03 - 3-MgridSubspace: Diagonalization 0.38 0.04 - 3-MgridSubspace: Mg_eig 0.00 0.00 + 2-Scf steps: Davidson 2.54 0.32 + 2-Scf steps: GetNewRho 3.58 0.45 + 2-Scf steps: Hartree 2.34 0.29 + 2-Scf steps: MixRho 0.83 0.10 + 2-Scf steps: exchange/correlation 1.51 0.19 -3-ReinitIonicPotentials 0.44 0.04 +3-ReinitIonicPotentials 0.30 0.04 ----------------------------------------------------------------------------- - 3-ReinitIonicPotentials: GetNlop 0.02 0.00 - 3-ReinitIonicPotentials: GetWeight 0.32 0.03 + 3-ReinitIonicPotentials: GetNlop 0.01 0.00 + 3-ReinitIonicPotentials: GetWeight 0.21 0.03 3-ReinitIonicPotentials: get_QI 0.00 0.00 3-ReinitIonicPotentials: get_qqq 0.00 0.00 - 3-ReinitIonicPotentials: init_nuc 0.10 0.01 + 3-ReinitIonicPotentials: init_nuc 0.08 0.01 -4-Diagonalization 0.50 0.05 +4-Diagonalization 0.04 0.01 ----------------------------------------------------------------------------- - 4-Diagonalization: ELPA/PDSYGVX/PZHEGVX 0.01 0.00 - 4-Diagonalization: Hpsi 0.29 0.03 + 4-Diagonalization: ELPA/PDSYGVX/PZHEGVX 0.00 0.00 + 4-Diagonalization: Hpsi 0.03 0.00 4-Diagonalization: MPI_Bcast 0.00 0.00 - 4-Diagonalization: Update orbitals 0.04 0.00 + 4-Diagonalization: Update orbitals 0.00 0.00 --------------------------------------------------------------------------- 4-Diagonalization: Update orbitals: gather 0.00 0.00 - 4-Diagonalization: Update orbitals: gemm 0.03 0.00 - 4-Diagonalization: matrix 0.15 0.02 + 4-Diagonalization: Update orbitals: gemm 0.00 0.00 + 4-Diagonalization: matrix 0.00 0.00 --------------------------------------------------------------------------- - 4-Diagonalization: matrix: Allreduce 0.08 0.01 - 4-Diagonalization: matrix: Gemm 0.07 0.01 + 4-Diagonalization: matrix: Allreduce 0.00 0.00 + 4-Diagonalization: matrix: Gemm 0.00 0.00 -5-Functional 2.25 0.22 +5-Functional 1.68 0.21 ----------------------------------------------------------------------------- - 5-Functional: apply gradient 0.27 0.03 - 5-Functional: apply laplacian 0.09 0.01 - 5-Functional: libxc 0.33 0.03 - 5-Functional: vxc 2.22 0.22 - 5-Functional: vxc grad 0.82 0.08 - 5-Functional: vxc local 0.24 0.02 + 5-Functional: apply gradient 0.13 0.02 + 5-Functional: apply laplacian 0.03 0.00 + 5-Functional: libxc 0.45 0.06 + 5-Functional: vxc 1.66 0.21 + 5-Functional: vxc grad 0.71 0.09 + 5-Functional: vxc local 0.24 0.03 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 7.08 0.71 +6-Davidson 2.54 0.32 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 0.68 0.07 - 6-Davidson: apply hamiltonian 1.85 0.19 - 6-Davidson: diagonalization 0.06 0.01 - 6-Davidson: generate residuals 0.22 0.02 - 6-Davidson: matrix setup/reduce 0.67 0.07 - 6-Davidson: normalization 0.29 0.03 - 6-Davidson: precondition 3.23 0.32 - 6-Davidson: refresh h_psi and s_psi 0.01 0.00 - 6-Davidson: reset hr,sr,vr 0.00 0.00 + 6-Davidson: Betaxpsi 0.40 0.05 + 6-Davidson: apply hamiltonian 0.52 0.07 + 6-Davidson: diagonalization 0.02 0.00 + 6-Davidson: generate residuals 0.12 0.01 + 6-Davidson: matrix setup/reduce 0.18 0.02 + 6-Davidson: normalization 0.25 0.03 + 6-Davidson: precondition 0.99 0.12 6-Davidson: rotate orbitals 0.06 0.01 -AppNls 0.54 0.05 +AppNls 0.25 0.03 ----------------------------------------------------------------------------- AppNls: data_rearrange 0.00 0.00 --------------------------------------------------------------------------- AppNls: data_rearrange: alloc and zeros 0.00 0.00 AppNls: data_rearrange: dnm 0.00 0.00 AppNls: data_rearrange: sint 0.00 0.00 - AppNls: nv 0.50 0.05 + AppNls: nv 0.23 0.03 AppNls: nv_work 0.00 0.00 -App_gradient 0.31 0.03 +App_gradient 0.16 0.02 -Compute Hpsi 0.29 0.03 +Compute Hpsi 0.03 0.00 ----------------------------------------------------------------------------- - Compute Hpsi: AppNls 0.06 0.01 - Compute Hpsi: Threaded Apply H 0.23 0.02 + Compute Hpsi: AppNls 0.01 0.00 + Compute Hpsi: Threaded Apply H 0.02 0.00 -GlobalSums 0.10 0.01 +GlobalSums 0.07 0.01 -Init 2.05 0.21 +Init 16.67 2.08 -Init Voronoi 0.03 0.00 +Init Voronoi 0.02 0.00 -Mix rho 0.22 0.02 +Mix rho 0.83 0.10 ----------------------------------------------------------------------------- - Mix rho: Broyden 0.16 0.02 - Mix rho: Linear 0.01 0.00 + Mix rho: Broyden 0.78 0.10 -Orbital 0.02 0.00 +Orbital 0.03 0.00 ----------------------------------------------------------------------------- - Orbital: phase and set 0.02 0.00 - Orbital: proj cal 0.02 0.00 + Orbital: phase and set 0.03 0.00 + Orbital: proj cal 0.03 0.00 -VhPfft 1.97 0.20 +VhPfft 1.20 0.15 -Weight 0.20 0.02 +Weight 0.15 0.02 -radial beta 0.09 0.01 +radial beta 0.07 0.01 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 1.84 1.84 0.92 ------------------------------------------------------------------------------ - -Mg_eig 2.06 2.06 1.03 +GlobalSums 0.66 0.66 0.66 ----------------------------------------------------------------------------- - Mg_eig: apply hamiltonian 0.68 0.68 0.34 - Mg_eig: mgrid_solv 0.38 0.38 0.19 diff --git a/tests/RMG/Re_2atom/input b/tests/RMG/Re_2atom/input index 86748b511..8b9888a7c 100644 --- a/tests/RMG/Re_2atom/input +++ b/tests/RMG/Re_2atom/input @@ -1,6 +1,6 @@ # Rhenium test cell. Structure is HCP with gamma=60 # -test_energy = "-159.84989649" +test_energy = "-159.84989784" test_steps = "13" test_steps_tolerance = "1" diff --git a/tests/RMG/Re_2atom/input.ref.log b/tests/RMG/Re_2atom/input.ref.log index 4f6641127..76a1fe70c 100644 --- a/tests/RMG/Re_2atom/input.ref.log +++ b/tests/RMG/Re_2atom/input.ref.log @@ -1,4 +1,4 @@ -RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thread level 2. +RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thread level 2. * * * * * * * * * * @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: 5.4.0-develop-2062dcfa -Build Date: Aug 23 2023 10:41:36 -Start time: Wed Aug 23 10:46:29 2023 +Code Revision: 6.1.0-develop-97c024da +Build Date: Jun 20 2024 17:43:18 +Start time: Thu Jun 20 17:48:33 2024 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -31,15 +31,15 @@ Run Setup System charge: Neutral Processor Topology - Total PEs: 6 - X direction: 3 + Total PEs: 4 + X direction: 2 Y direction: 2 Z direction: 1 MG Threads/PE: 1 OMP Threads/PE: 1 Grid Points (Linear Anisotropy: 1.239) - X: Total: 24 Per PE: 8 Spacing:0.218 a0 + X: Total: 24 Per PE: 12 Spacing:0.218 a0 Y: Total: 24 Per PE: 12 Spacing:0.218 a0 Z: Total: 48 Per PE: 48 Spacing:0.176 a0 @@ -152,11 +152,14 @@ SCF Cycle Settings Hartree Solver: PFFT Interpolation type: FFT +Adaptive Interpolation + On: cmix 0.247546025 + Finite Difference parameters Kohn Sham FD Order: 8 Force Gradient Order: 8 Adaptive Finite Differencing: On - Adaptive CFAC: 0.108061147 + Adaptive CFAC: 0.106013750 Subspace Diagonalization Options Frequency: every 1 SCF step(s) @@ -200,8 +203,8 @@ Pseudopotential generation information: Memory usage (Mbytes): Min Max Total - wave functions 58.98 58.98 1415.60 - beta-functions 151.06 151.06 906.36 + wave functions 88.47 88.47 1415.59 + beta-functions 226.56 226.56 906.23 @@ -243,11 +246,11 @@ Diagonalization using lapack for step=0 count=8 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.071429 0.071429 0.125000 -[kpt 0 -1 0] -54.9589 [2.000] -54.8493 [2.000] -17.5548 [2.000] -16.6094 [2.000] -16.5786 [2.000] -[kpt 0 -1 1] -16.4801 [2.000] -16.4134 [2.000] -16.4116 [2.000] 14.3181 [2.000] 17.5568 [2.000] -[kpt 0 -1 2] 22.1854 [2.000] 22.7593 [2.000] 22.8385 [2.000] 23.2236 [2.000] 23.6084 [2.000] -[kpt 0 -1 3] 24.6139 [2.000] 24.6567 [2.000] 26.6254 [0.000] 27.8517 [0.000] 31.0110 [0.000] -[kpt 0 -1 4] 1611.5981 [0.000] 1774.1333 [0.000] 1948.5594 [0.000] 2100.9367 [0.000] 2145.4428 [0.000] +[kpt 0 -1 0] -54.9594 [2.000] -54.8496 [2.000] -17.5817 [2.000] -16.6112 [2.000] -16.5794 [2.000] +[kpt 0 -1 1] -16.4807 [2.000] -16.4136 [2.000] -16.4120 [2.000] 14.2992 [2.000] 17.5472 [2.000] +[kpt 0 -1 2] 22.1552 [2.000] 22.7306 [2.000] 22.8241 [2.000] 22.9725 [2.000] 23.5991 [2.000] +[kpt 0 -1 3] 23.6991 [2.000] 24.6504 [0.000] 24.6684 [0.000] 27.8516 [0.000] 28.3868 [0.000] +[kpt 0 -1 4] 35.0232 [0.000] 46.0472 [0.000] 50.2844 [0.000] 67.2797 [0.000] 72.0706 [0.000] @@ -255,11 +258,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.071429 0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.071429 0.071429 0.375000 -[kpt 1 -1 0] -54.9269 [2.000] -54.8815 [2.000] -17.2621 [2.000] -16.8080 [2.000] -16.5559 [2.000] -[kpt 1 -1 1] -16.5301 [2.000] -16.4793 [2.000] -16.4609 [2.000] 15.6261 [2.000] 17.2048 [2.000] -[kpt 1 -1 2] 21.9263 [2.000] 22.0621 [2.000] 22.3150 [2.000] 22.5629 [2.000] 22.9627 [2.000] -[kpt 1 -1 3] 23.2275 [2.000] 26.1172 [0.000] 26.1913 [0.000] 27.4087 [0.000] 27.6430 [0.000] -[kpt 1 -1 4] 1612.5081 [0.000] 1754.2410 [0.000] 1846.9778 [0.000] 1901.6057 [0.000] 2053.0654 [0.000] +[kpt 1 -1 0] -54.9274 [2.000] -54.8819 [2.000] -17.2699 [2.000] -16.8097 [2.000] -16.5573 [2.000] +[kpt 1 -1 1] -16.5307 [2.000] -16.4800 [2.000] -16.4614 [2.000] 15.6240 [2.000] 17.1817 [2.000] +[kpt 1 -1 2] 21.5976 [2.000] 21.8938 [2.000] 22.2826 [2.000] 22.5468 [2.000] 22.9137 [2.000] +[kpt 1 -1 3] 22.9571 [2.000] 26.1055 [0.000] 26.1690 [0.000] 27.4064 [0.000] 27.5689 [0.000] +[kpt 1 -1 4] 39.0729 [0.000] 45.5704 [0.000] 50.0491 [0.000] 54.0106 [0.000] 69.5168 [0.000] @@ -267,11 +270,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.071429 0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.071429 0.214286 0.125000 -[kpt 2 -1 0] -54.9325 [2.000] -54.8373 [2.000] -17.4626 [2.000] -16.8296 [2.000] -16.7523 [2.000] -[kpt 2 -1 1] -16.6318 [2.000] -16.4656 [2.000] -16.4528 [2.000] 15.4477 [2.000] 18.6185 [2.000] -[kpt 2 -1 2] 21.3149 [2.000] 21.9367 [2.000] 22.7697 [2.000] 23.3256 [2.000] 24.0181 [2.000] -[kpt 2 -1 3] 24.2694 [2.000] 24.9920 [0.000] 25.1482 [0.000] 28.1023 [0.000] 32.5312 [0.000] -[kpt 2 -1 4] 1410.9969 [0.000] 1648.9338 [0.000] 1783.2516 [0.000] 2069.1054 [0.000] 2150.5627 [0.000] +[kpt 2 -1 0] -54.9330 [2.000] -54.8375 [2.000] -17.4825 [2.000] -16.8346 [2.000] -16.7544 [2.000] +[kpt 2 -1 1] -16.6329 [2.000] -16.4660 [2.000] -16.4529 [2.000] 15.4433 [2.000] 18.5748 [2.000] +[kpt 2 -1 2] 21.2647 [2.000] 21.3343 [2.000] 22.7345 [2.000] 23.1625 [2.000] 23.6338 [2.000] +[kpt 2 -1 3] 24.2208 [2.000] 24.6430 [0.000] 24.9869 [0.000] 28.1011 [0.000] 30.6143 [0.000] +[kpt 2 -1 4] 34.9375 [0.000] 45.9219 [0.000] 48.8110 [0.000] 51.7241 [0.000] 59.1847 [0.000] @@ -279,11 +282,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.071429 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.071429 0.214286 0.375000 -[kpt 3 -1 0] -54.9047 [2.000] -54.8652 [2.000] -17.2596 [2.000] -16.9539 [2.000] -16.7207 [2.000] -[kpt 3 -1 1] -16.6199 [2.000] -16.5502 [2.000] -16.5197 [2.000] 16.6162 [2.000] 18.2913 [2.000] -[kpt 3 -1 2] 20.6851 [2.000] 21.4282 [2.000] 21.9463 [2.000] 22.9949 [2.000] 23.4456 [2.000] -[kpt 3 -1 3] 23.9325 [2.000] 26.0046 [0.000] 26.4391 [0.000] 27.3907 [0.000] 28.7140 [0.000] -[kpt 3 -1 4] 1574.4190 [0.000] 1651.7689 [0.000] 1775.6408 [0.000] 1852.7346 [0.000] 1934.9442 [0.000] +[kpt 3 -1 0] -54.9051 [2.000] -54.8656 [2.000] -17.2669 [2.000] -16.9565 [2.000] -16.7248 [2.000] +[kpt 3 -1 1] -16.6210 [2.000] -16.5505 [2.000] -16.5203 [2.000] 16.6084 [2.000] 18.2221 [2.000] +[kpt 3 -1 2] 20.4938 [2.000] 21.4121 [2.000] 21.9248 [2.000] 22.7834 [2.000] 23.3732 [2.000] +[kpt 3 -1 3] 23.8833 [2.000] 25.9523 [0.000] 26.3946 [0.000] 27.3857 [0.000] 28.4046 [0.000] +[kpt 3 -1 4] 39.0418 [0.000] 46.8693 [0.000] 48.9010 [0.000] 50.4131 [0.000] 54.2931 [0.000] @@ -291,11 +294,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.071429 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.071429 0.357143 0.125000 -[kpt 4 -1 0] -54.8868 [2.000] -54.8211 [2.000] -17.3408 [2.000] -17.1534 [2.000] -17.0638 [2.000] -[kpt 4 -1 1] -16.7734 [2.000] -16.5628 [2.000] -16.5334 [2.000] 17.2859 [2.000] 18.9817 [2.000] -[kpt 4 -1 2] 20.0386 [2.000] 21.4405 [2.000] 22.5944 [2.000] 22.9729 [2.000] 23.9997 [2.000] -[kpt 4 -1 3] 25.8704 [0.000] 26.7782 [0.000] 27.2978 [0.000] 28.3986 [0.000] 33.5787 [0.000] -[kpt 4 -1 4] 1624.8676 [0.000] 1678.7193 [0.000] 1839.3805 [0.000] 2044.6312 [0.000] 2277.1734 [0.000] +[kpt 4 -1 0] -54.8872 [2.000] -54.8212 [2.000] -17.3563 [2.000] -17.1601 [2.000] -17.0727 [2.000] +[kpt 4 -1 1] -16.7767 [2.000] -16.5629 [2.000] -16.5335 [2.000] 17.2588 [2.000] 18.9524 [2.000] +[kpt 4 -1 2] 19.7761 [2.000] 21.1210 [2.000] 22.3557 [2.000] 22.9197 [2.000] 23.4625 [2.000] +[kpt 4 -1 3] 25.8188 [0.000] 26.5349 [0.000] 27.1379 [0.000] 28.3890 [0.000] 32.6218 [0.000] +[kpt 4 -1 4] 35.3582 [0.000] 38.4843 [0.000] 44.4316 [0.000] 50.6116 [0.000] 53.7863 [0.000] @@ -303,11 +306,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.071429 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.071429 0.357143 0.375000 -[kpt 5 -1 0] -54.8675 [2.000] -54.8403 [2.000] -17.3847 [2.000] -17.2687 [2.000] -16.8404 [2.000] -[kpt 5 -1 1] -16.7182 [2.000] -16.6360 [2.000] -16.5809 [2.000] 17.6653 [2.000] 18.7026 [2.000] -[kpt 5 -1 2] 20.0936 [2.000] 21.0771 [2.000] 22.9444 [2.000] 23.5386 [2.000] 24.1839 [2.000] -[kpt 5 -1 3] 25.4252 [0.000] 27.0525 [0.000] 27.5069 [0.000] 27.9792 [0.000] 30.3423 [0.000] -[kpt 5 -1 4] 1429.6190 [0.000] 1716.6705 [0.000] 1822.2093 [0.000] 1892.4628 [0.000] 2261.0440 [0.000] +[kpt 5 -1 0] -54.8679 [2.000] -54.8406 [2.000] -17.3983 [2.000] -17.2766 [2.000] -16.8464 [2.000] +[kpt 5 -1 1] -16.7207 [2.000] -16.6365 [2.000] -16.5810 [2.000] 17.6343 [2.000] 18.6279 [2.000] +[kpt 5 -1 2] 19.9931 [2.000] 20.9628 [2.000] 22.3811 [2.000] 23.1612 [2.000] 23.8787 [2.000] +[kpt 5 -1 3] 25.2776 [0.000] 27.0024 [0.000] 27.2296 [0.000] 27.9364 [0.000] 29.4430 [0.000] +[kpt 5 -1 4] 38.0163 [0.000] 41.1816 [0.000] 42.6038 [0.000] 50.4604 [0.000] 53.1845 [0.000] @@ -315,11 +318,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.071429 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.071429 0.500000 0.125000 -[kpt 6 -1 0] -54.8531 [2.000] -54.8161 [2.000] -17.4778 [2.000] -17.2891 [2.000] -17.0381 [2.000] -[kpt 6 -1 1] -16.8465 [2.000] -16.6763 [2.000] -16.5851 [2.000] 17.9032 [2.000] 18.3783 [2.000] -[kpt 6 -1 2] 19.5587 [2.000] 21.6028 [2.000] 22.3584 [2.000] 23.9956 [2.000] 25.5805 [0.000] -[kpt 6 -1 3] 28.0436 [0.000] 28.3752 [0.000] 28.4514 [0.000] 31.2997 [0.000] 34.0249 [0.000] -[kpt 6 -1 4] 1522.7334 [0.000] 1642.4058 [0.000] 1892.8498 [0.000] 1945.5846 [0.000] 2073.6419 [0.000] +[kpt 6 -1 0] -54.8532 [2.000] -54.8163 [2.000] -17.4997 [2.000] -17.3063 [2.000] -17.0457 [2.000] +[kpt 6 -1 1] -16.8516 [2.000] -16.6768 [2.000] -16.5852 [2.000] 17.8841 [2.000] 18.3664 [2.000] +[kpt 6 -1 2] 19.4351 [2.000] 21.1489 [2.000] 22.3370 [2.000] 23.5999 [2.000] 23.7649 [2.000] +[kpt 6 -1 3] 27.9973 [0.000] 28.2785 [0.000] 28.3403 [0.000] 29.8539 [0.000] 31.9654 [0.000] +[kpt 6 -1 4] 34.5632 [0.000] 37.2982 [0.000] 39.7045 [0.000] 47.8263 [0.000] 58.0039 [0.000] @@ -327,11 +330,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.071429 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.071429 0.500000 0.375000 -[kpt 7 -1 0] -54.8423 [2.000] -54.8270 [2.000] -17.5340 [2.000] -17.4556 [2.000] -16.8449 [2.000] -[kpt 7 -1 1] -16.7344 [2.000] -16.7069 [2.000] -16.6110 [2.000] 17.5921 [2.000] 18.3281 [2.000] -[kpt 7 -1 2] 19.9456 [2.000] 20.6111 [2.000] 23.2826 [2.000] 25.7094 [0.000] 25.8326 [0.000] -[kpt 7 -1 3] 27.7345 [0.000] 28.1905 [0.000] 28.7013 [0.000] 32.2989 [0.000] 34.9348 [0.000] -[kpt 7 -1 4] 1310.9133 [0.000] 1547.5955 [0.000] 1855.2545 [0.000] 1917.1797 [0.000] 1997.7033 [0.000] +[kpt 7 -1 0] -54.8424 [2.000] -54.8271 [2.000] -17.5662 [2.000] -17.4790 [2.000] -16.8490 [2.000] +[kpt 7 -1 1] -16.7385 [2.000] -16.7072 [2.000] -16.6116 [2.000] 17.5854 [2.000] 18.3040 [2.000] +[kpt 7 -1 2] 19.8655 [2.000] 20.5093 [2.000] 22.9766 [2.000] 24.5010 [0.000] 24.8468 [0.000] +[kpt 7 -1 3] 26.0830 [0.000] 28.0688 [0.000] 28.6770 [0.000] 29.0919 [0.000] 30.4147 [0.000] +[kpt 7 -1 4] 34.8215 [0.000] 35.7065 [0.000] 42.6883 [0.000] 49.5223 [0.000] 57.8632 [0.000] @@ -339,11 +342,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.071429 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.071429 -0.357143 0.125000 -[kpt 8 -1 0] -54.8661 [2.000] -54.8170 [2.000] -17.4107 [2.000] -17.2305 [2.000] -17.0878 [2.000] -[kpt 8 -1 1] -16.8227 [2.000] -16.6249 [2.000] -16.5670 [2.000] 17.7896 [2.000] 18.6218 [2.000] -[kpt 8 -1 2] 19.6605 [2.000] 21.4639 [2.000] 22.5791 [2.000] 23.6415 [2.000] 24.5627 [2.000] -[kpt 8 -1 3] 27.2034 [0.000] 27.8130 [0.000] 28.1599 [0.000] 29.1232 [0.000] 34.4242 [0.000] -[kpt 8 -1 4] 1585.0944 [0.000] 1780.1422 [0.000] 1948.9969 [0.000] 2104.6480 [0.000] 2151.9880 [0.000] +[kpt 8 -1 0] -54.8664 [2.000] -54.8171 [2.000] -17.4294 [2.000] -17.2414 [2.000] -17.0977 [2.000] +[kpt 8 -1 1] -16.8271 [2.000] -16.6251 [2.000] -16.5670 [2.000] 17.7575 [2.000] 18.6065 [2.000] +[kpt 8 -1 2] 19.4846 [2.000] 21.1029 [2.000] 22.4836 [2.000] 23.2284 [2.000] 23.5163 [2.000] +[kpt 8 -1 3] 27.0612 [0.000] 27.6316 [0.000] 27.9969 [0.000] 28.8339 [0.000] 33.1237 [0.000] +[kpt 8 -1 4] 34.4126 [0.000] 37.5967 [0.000] 41.1709 [0.000] 48.9694 [0.000] 55.6593 [0.000] @@ -351,11 +354,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.071429 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.071429 -0.357143 0.375000 -[kpt 9 -1 0] -54.8517 [2.000] -54.8313 [2.000] -17.4790 [2.000] -17.3925 [2.000] -16.8429 [2.000] -[kpt 9 -1 1] -16.7412 [2.000] -16.6760 [2.000] -16.5993 [2.000] 17.6742 [2.000] 18.4706 [2.000] -[kpt 9 -1 2] 19.9926 [2.000] 20.7900 [2.000] 23.3603 [2.000] 24.7683 [2.000] 25.7426 [0.000] -[kpt 9 -1 3] 26.1442 [0.000] 27.5289 [0.000] 28.5084 [0.000] 29.2140 [0.000] 32.2917 [0.000] -[kpt 9 -1 4] 1593.3763 [0.000] 1735.0595 [0.000] 1827.2723 [0.000] 1895.3709 [0.000] 2040.3932 [0.000] +[kpt 9 -1 0] -54.8519 [2.000] -54.8315 [2.000] -17.5015 [2.000] -17.4074 [2.000] -16.8480 [2.000] +[kpt 9 -1 1] -16.7448 [2.000] -16.6764 [2.000] -16.5995 [2.000] 17.6563 [2.000] 18.4300 [2.000] +[kpt 9 -1 2] 19.9002 [2.000] 20.6845 [2.000] 22.9416 [2.000] 23.8949 [2.000] 24.3202 [1.960] +[kpt 9 -1 3] 25.7181 [0.000] 27.4575 [0.000] 28.2771 [0.000] 28.5724 [0.000] 29.8987 [0.000] +[kpt 9 -1 4] 36.0699 [0.000] 38.2380 [0.000] 41.9765 [0.000] 49.8639 [0.000] 55.4343 [0.000] @@ -363,11 +366,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.071429 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.071429 -0.214286 0.125000 -[kpt 10 -1 0] -54.9103 [2.000] -54.8285 [2.000] -17.3860 [2.000] -17.0085 [2.000] -16.9164 [2.000] -[kpt 10 -1 1] -16.7065 [2.000] -16.5096 [2.000] -16.4911 [2.000] 16.3891 [2.000] 19.1268 [2.000] -[kpt 10 -1 2] 20.8429 [2.000] 21.2389 [2.000] 22.2962 [2.000] 23.1205 [2.000] 24.1260 [2.000] -[kpt 10 -1 3] 24.8959 [0.500] 25.5797 [0.000] 26.0469 [0.000] 28.2417 [0.000] 33.0112 [0.000] -[kpt 10 -1 4] 1403.6437 [0.000] 1649.3872 [0.000] 1783.0653 [0.000] 2063.3925 [0.000] 2150.0688 [0.000] +[kpt 10 -1 0] -54.9108 [2.000] -54.8287 [2.000] -17.4024 [2.000] -17.0152 [2.000] -16.9205 [2.000] +[kpt 10 -1 1] -16.7087 [2.000] -16.5098 [2.000] -16.4911 [2.000] 16.3813 [2.000] 19.0643 [2.000] +[kpt 10 -1 2] 20.4335 [2.000] 21.0330 [2.000] 22.2925 [2.000] 23.0456 [2.000] 23.6361 [2.000] +[kpt 10 -1 3] 24.8516 [0.000] 25.3513 [0.000] 25.9835 [0.000] 28.2394 [0.000] 31.8198 [0.000] +[kpt 10 -1 4] 35.0374 [0.000] 41.9041 [0.000] 47.5073 [0.000] 50.6802 [0.000] 54.8832 [0.000] @@ -375,11 +378,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.071429 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.071429 -0.214286 0.375000 -[kpt 11 -1 0] -54.8864 [2.000] -54.8524 [2.000] -17.2982 [2.000] -17.1081 [2.000] -16.8065 [2.000] -[kpt 11 -1 1] -16.6734 [2.000] -16.5919 [2.000] -16.5554 [2.000] 17.2885 [2.000] 18.8023 [2.000] -[kpt 11 -1 2] 20.2532 [2.000] 21.2627 [2.000] 21.9607 [2.000] 22.9707 [2.000] 23.8134 [2.000] -[kpt 11 -1 3] 24.7428 [2.000] 26.4149 [0.000] 26.7555 [0.000] 27.4956 [0.000] 29.4306 [0.000] -[kpt 11 -1 4] 1575.6172 [0.000] 1656.3306 [0.000] 1773.9173 [0.000] 1852.7530 [0.000] 1936.6413 [0.000] +[kpt 11 -1 0] -54.8868 [2.000] -54.8528 [2.000] -17.3069 [2.000] -17.1124 [2.000] -16.8122 [2.000] +[kpt 11 -1 1] -16.6749 [2.000] -16.5925 [2.000] -16.5556 [2.000] 17.2639 [2.000] 18.6931 [2.000] +[kpt 11 -1 2] 20.1313 [2.000] 21.1714 [2.000] 21.8512 [2.000] 22.7656 [2.000] 23.7430 [2.000] +[kpt 11 -1 3] 24.6262 [0.000] 26.2954 [0.000] 26.7048 [0.000] 27.4901 [0.000] 28.9613 [0.000] +[kpt 11 -1 4] 38.9069 [0.000] 44.2265 [0.000] 45.6975 [0.000] 50.4102 [0.000] 52.1710 [0.000] @@ -387,11 +390,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.071429 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.071429 -0.071429 0.125000 -[kpt 12 -1 0] -54.9496 [2.000] -54.8449 [2.000] -17.5229 [2.000] -16.6877 [2.000] -16.6252 [2.000] -[kpt 12 -1 1] -16.5526 [2.000] -16.4305 [2.000] -16.4266 [2.000] 14.7139 [2.000] 17.9486 [2.000] -[kpt 12 -1 2] 21.8031 [2.000] 22.7883 [2.000] 22.9573 [2.000] 23.1348 [2.000] 23.9271 [2.000] -[kpt 12 -1 3] 24.2146 [2.000] 24.5311 [2.000] 25.6667 [0.000] 27.9594 [0.000] 31.8295 [0.000] -[kpt 12 -1 4] 1613.0625 [0.000] 1684.8638 [0.000] 1836.9713 [0.000] 2036.2081 [0.000] 2286.4620 [0.000] +[kpt 12 -1 0] -54.9501 [2.000] -54.8452 [2.000] -17.5469 [2.000] -16.6907 [2.000] -16.6268 [2.000] +[kpt 12 -1 1] -16.5530 [2.000] -16.4311 [2.000] -16.4266 [2.000] 14.7014 [2.000] 17.9321 [2.000] +[kpt 12 -1 2] 21.7749 [2.000] 22.2757 [2.000] 22.9535 [2.000] 23.0777 [2.000] 23.4252 [2.000] +[kpt 12 -1 3] 23.9067 [2.000] 24.5235 [0.000] 24.6093 [0.000] 27.9590 [0.000] 29.3182 [0.000] +[kpt 12 -1 4] 34.9845 [0.000] 46.5017 [0.000] 49.7992 [0.000] 59.1687 [0.000] 65.0608 [0.000] @@ -399,11 +402,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.071429 -0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.071429 -0.071429 0.375000 -[kpt 13 -1 0] -54.9190 [2.000] -54.8756 [2.000] -17.2568 [2.000] -16.8508 [2.000] -16.6203 [2.000] -[kpt 13 -1 1] -16.5636 [2.000] -16.5123 [2.000] -16.4829 [2.000] 15.9869 [2.000] 17.6063 [2.000] -[kpt 13 -1 2] 21.4127 [2.000] 21.7283 [2.000] 22.1575 [2.000] 22.8755 [2.000] 23.2398 [2.000] -[kpt 13 -1 3] 23.2958 [2.000] 26.0288 [0.000] 26.2496 [0.000] 27.3999 [0.000] 28.0635 [0.000] -[kpt 13 -1 4] 1420.0597 [0.000] 1717.9442 [0.000] 1835.5377 [0.000] 1892.1270 [0.000] 2256.0551 [0.000] +[kpt 13 -1 0] -54.9195 [2.000] -54.8761 [2.000] -17.2643 [2.000] -16.8528 [2.000] -16.6227 [2.000] +[kpt 13 -1 1] -16.5645 [2.000] -16.5126 [2.000] -16.4836 [2.000] 15.9847 [2.000] 17.5738 [2.000] +[kpt 13 -1 2] 21.0927 [2.000] 21.7157 [2.000] 22.1322 [2.000] 22.8171 [2.000] 22.9645 [2.000] +[kpt 13 -1 3] 23.2811 [2.000] 26.0019 [0.000] 26.2181 [0.000] 27.3957 [0.000] 27.8839 [0.000] +[kpt 13 -1 4] 39.0645 [0.000] 46.2449 [0.000] 49.8817 [0.000] 53.0015 [0.000] 61.2911 [0.000] @@ -411,11 +414,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.071429 -0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.214286 0.214286 0.125000 -[kpt 14 -1 0] -54.9247 [2.000] -54.8341 [2.000] -17.4353 [2.000] -16.9132 [2.000] -16.7917 [2.000] -[kpt 14 -1 1] -16.6725 [2.000] -16.4709 [2.000] -16.4628 [2.000] 15.7678 [2.000] 18.7714 [2.000] -[kpt 14 -1 2] 21.3692 [2.000] 21.5414 [2.000] 22.4555 [2.000] 23.4107 [2.000] 24.1965 [2.000] -[kpt 14 -1 3] 24.6368 [2.000] 25.0199 [0.000] 25.1142 [0.000] 28.2198 [0.000] 32.7079 [0.000] -[kpt 14 -1 4] 1585.6125 [0.000] 1637.1267 [0.000] 1932.9314 [0.000] 1946.2445 [0.000] 2107.3066 [0.000] +[kpt 14 -1 0] -54.9252 [2.000] -54.8343 [2.000] -17.4539 [2.000] -16.9185 [2.000] -16.7939 [2.000] +[kpt 14 -1 1] -16.6739 [2.000] -16.4710 [2.000] -16.4630 [2.000] 15.7626 [2.000] 18.7234 [2.000] +[kpt 14 -1 2] 20.9687 [2.000] 21.2542 [2.000] 22.4405 [2.000] 23.4068 [2.000] 23.5637 [2.000] +[kpt 14 -1 3] 24.5788 [0.000] 24.8470 [0.000] 25.1036 [0.000] 28.2194 [0.000] 31.0540 [0.000] +[kpt 14 -1 4] 34.9329 [0.000] 44.6280 [0.000] 48.5743 [0.000] 54.4849 [0.000] 58.5190 [0.000] @@ -423,11 +426,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.214286 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.214286 0.214286 0.375000 -[kpt 15 -1 0] -54.8982 [2.000] -54.8606 [2.000] -17.2710 [2.000] -17.0113 [2.000] -16.7658 [2.000] -[kpt 15 -1 1] -16.6121 [2.000] -16.5853 [2.000] -16.5252 [2.000] 16.8475 [2.000] 18.4677 [2.000] -[kpt 15 -1 2] 20.4968 [2.000] 21.3564 [2.000] 22.0036 [2.000] 23.1118 [2.000] 23.5395 [2.000] -[kpt 15 -1 3] 24.2133 [2.000] 26.0408 [0.000] 26.4937 [0.000] 27.4389 [0.000] 28.9273 [0.000] -[kpt 15 -1 4] 1371.0583 [0.000] 1695.5581 [0.000] 1838.2366 [0.000] 1931.2025 [0.000] 1998.5131 [0.000] +[kpt 15 -1 0] -54.8987 [2.000] -54.8610 [2.000] -17.2787 [2.000] -17.0145 [2.000] -16.7704 [2.000] +[kpt 15 -1 1] -16.6131 [2.000] -16.5855 [2.000] -16.5255 [2.000] 16.8350 [2.000] 18.3878 [2.000] +[kpt 15 -1 2] 20.3236 [2.000] 21.3009 [2.000] 21.9317 [2.000] 22.8673 [2.000] 23.5290 [2.000] +[kpt 15 -1 3] 24.1885 [2.000] 26.0156 [0.000] 26.4333 [0.000] 27.4367 [0.000] 28.5676 [0.000] +[kpt 15 -1 4] 39.0249 [0.000] 45.9736 [0.000] 48.6753 [0.000] 49.0602 [0.000] 57.3987 [0.000] @@ -435,11 +438,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.214286 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.214286 0.357143 0.125000 -[kpt 16 -1 0] -54.8916 [2.000] -54.8224 [2.000] -17.3285 [2.000] -17.1044 [2.000] -17.0335 [2.000] -[kpt 16 -1 1] -16.7694 [2.000] -16.5845 [2.000] -16.5328 [2.000] 17.2584 [2.000] 19.6591 [2.000] -[kpt 16 -1 2] 20.1704 [2.000] 20.8290 [2.000] 22.2640 [2.000] 22.7751 [2.000] 23.9041 [2.000] -[kpt 16 -1 3] 25.0850 [0.000] 26.8511 [0.000] 27.2729 [0.000] 28.2819 [0.000] 33.4675 [0.000] -[kpt 16 -1 4] 1602.5937 [0.000] 1776.9583 [0.000] 1951.2164 [0.000] 2104.8677 [0.000] 2148.3012 [0.000] +[kpt 16 -1 0] -54.8920 [2.000] -54.8226 [2.000] -17.3433 [2.000] -17.1103 [2.000] -17.0428 [2.000] +[kpt 16 -1 1] -16.7705 [2.000] -16.5849 [2.000] -16.5328 [2.000] 17.2302 [2.000] 19.5652 [2.000] +[kpt 16 -1 2] 19.8940 [2.000] 20.6263 [2.000] 22.2329 [2.000] 22.7283 [2.000] 23.4985 [2.000] +[kpt 16 -1 3] 25.0681 [0.000] 26.4994 [0.000] 27.1003 [0.000] 28.2618 [0.000] 32.5988 [0.000] +[kpt 16 -1 4] 35.4492 [0.000] 39.2976 [0.000] 43.6801 [0.000] 51.7212 [0.000] 58.6284 [0.000] @@ -447,11 +450,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.214286 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.214286 0.357143 0.375000 -[kpt 17 -1 0] -54.8713 [2.000] -54.8426 [2.000] -17.3387 [2.000] -17.2172 [2.000] -16.8280 [2.000] -[kpt 17 -1 1] -16.7662 [2.000] -16.6392 [2.000] -16.5683 [2.000] 17.8667 [2.000] 19.0386 [2.000] -[kpt 17 -1 2] 20.3634 [2.000] 21.2041 [2.000] 21.9140 [2.000] 22.6257 [2.000] 23.6880 [2.000] -[kpt 17 -1 3] 25.2162 [0.000] 27.0491 [0.000] 27.5803 [0.000] 28.0699 [0.000] 30.2718 [0.000] -[kpt 17 -1 4] 1612.6044 [0.000] 1742.5774 [0.000] 1845.3357 [0.000] 1899.9494 [0.000] 2046.7599 [0.000] +[kpt 17 -1 0] -54.8718 [2.000] -54.8430 [2.000] -17.3499 [2.000] -17.2238 [2.000] -16.8336 [2.000] +[kpt 17 -1 1] -16.7677 [2.000] -16.6399 [2.000] -16.5684 [2.000] 17.8207 [2.000] 18.9148 [2.000] +[kpt 17 -1 2] 20.2572 [2.000] 21.0535 [2.000] 21.7833 [2.000] 22.4625 [2.000] 23.6095 [2.000] +[kpt 17 -1 3] 24.9773 [0.000] 26.9840 [0.000] 27.2887 [0.000] 28.0016 [0.000] 29.4715 [0.000] +[kpt 17 -1 4] 38.6080 [0.000] 41.9010 [0.000] 42.7513 [0.000] 51.1671 [0.000] 57.5713 [0.000] @@ -459,11 +462,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.214286 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.214286 0.500000 0.125000 -[kpt 18 -1 0] -54.8531 [2.000] -54.8161 [2.000] -17.3280 [2.000] -17.2524 [2.000] -17.0184 [2.000] -[kpt 18 -1 1] -16.9469 [2.000] -16.7502 [2.000] -16.6497 [2.000] 18.8244 [2.000] 19.3794 [2.000] -[kpt 18 -1 2] 19.9725 [2.000] 20.9125 [2.000] 22.2770 [2.000] 23.1176 [2.000] 23.7020 [2.000] -[kpt 18 -1 3] 26.2760 [0.000] 27.6648 [0.000] 28.3706 [0.000] 30.4804 [0.000] 34.1577 [0.000] -[kpt 18 -1 4] 1375.1254 [0.000] 1650.5770 [0.000] 1772.2224 [0.000] 2039.5177 [0.000] 2147.5674 [0.000] +[kpt 18 -1 0] -54.8535 [2.000] -54.8161 [2.000] -17.3426 [2.000] -17.2661 [2.000] -17.0260 [2.000] +[kpt 18 -1 1] -16.9496 [2.000] -16.7506 [2.000] -16.6497 [2.000] 18.7532 [2.000] 19.2659 [2.000] +[kpt 18 -1 2] 19.8322 [2.000] 20.6151 [2.000] 22.0941 [2.000] 22.7570 [2.000] 23.4861 [2.000] +[kpt 18 -1 3] 26.2623 [0.000] 27.5971 [0.000] 28.2467 [0.000] 30.0331 [0.000] 33.3207 [0.000] +[kpt 18 -1 4] 34.5064 [0.000] 37.3410 [0.000] 38.8175 [0.000] 53.5950 [0.000] 59.7773 [0.000] @@ -471,11 +474,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.214286 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.214286 0.500000 0.375000 -[kpt 19 -1 0] -54.8423 [2.000] -54.8269 [2.000] -17.4133 [2.000] -17.3696 [2.000] -16.9778 [2.000] -[kpt 19 -1 1] -16.8866 [2.000] -16.6925 [2.000] -16.5875 [2.000] 18.6313 [2.000] 19.1041 [2.000] -[kpt 19 -1 2] 20.5237 [2.000] 21.6493 [2.000] 21.9465 [2.000] 23.1137 [2.000] 23.9925 [2.000] -[kpt 19 -1 3] 25.2073 [0.000] 27.6058 [0.000] 28.8455 [0.000] 31.3059 [0.000] 33.9983 [0.000] -[kpt 19 -1 4] 1560.6171 [0.000] 1642.4101 [0.000] 1730.3349 [0.000] 1852.1278 [0.000] 1921.4502 [0.000] +[kpt 19 -1 0] -54.8425 [2.000] -54.8271 [2.000] -17.4328 [2.000] -17.3838 [2.000] -16.9799 [2.000] +[kpt 19 -1 1] -16.8900 [2.000] -16.6953 [2.000] -16.5876 [2.000] 18.5824 [2.000] 19.0189 [2.000] +[kpt 19 -1 2] 20.4765 [2.000] 21.4496 [2.000] 21.6154 [2.000] 22.3736 [2.000] 23.7134 [2.000] +[kpt 19 -1 3] 25.1308 [0.000] 27.4467 [0.000] 28.8367 [0.000] 30.3451 [0.000] 31.3393 [0.000] +[kpt 19 -1 4] 35.5199 [0.000] 37.8033 [0.000] 41.9265 [0.000] 52.9930 [0.000] 58.7370 [0.000] @@ -483,11 +486,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.214286 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.214286 -0.357143 0.125000 -[kpt 20 -1 0] -54.8407 [2.000] -54.8175 [2.000] -17.3776 [2.000] -17.2255 [2.000] -17.0673 [2.000] -[kpt 20 -1 1] -16.9125 [2.000] -16.8056 [2.000] -16.7011 [2.000] 18.7369 [2.000] 19.6564 [2.000] -[kpt 20 -1 2] 19.8000 [2.000] 21.2154 [2.000] 22.1247 [2.000] 23.4940 [2.000] 24.3224 [2.000] -[kpt 20 -1 3] 27.1785 [0.000] 27.6009 [0.000] 28.2612 [0.000] 31.5337 [0.000] 33.0468 [0.000] -[kpt 20 -1 4] 1576.6270 [0.000] 1642.3534 [0.000] 1839.6928 [0.000] 2023.7529 [0.000] 2222.5618 [0.000] +[kpt 20 -1 0] -54.8409 [2.000] -54.8176 [2.000] -17.3940 [2.000] -17.2385 [2.000] -17.0716 [2.000] +[kpt 20 -1 1] -16.9180 [2.000] -16.8065 [2.000] -16.7013 [2.000] 18.7016 [2.000] 19.6189 [2.000] +[kpt 20 -1 2] 19.6360 [2.000] 20.8028 [2.000] 22.0379 [2.000] 22.7340 [2.000] 23.9735 [2.000] +[kpt 20 -1 3] 27.1162 [0.000] 27.5383 [0.000] 28.2333 [0.000] 30.8847 [0.000] 31.7264 [0.000] +[kpt 20 -1 4] 35.6947 [0.000] 36.3222 [0.000] 40.1301 [0.000] 53.1294 [0.000] 60.8696 [0.000] @@ -495,11 +498,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.214286 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.214286 -0.357143 0.375000 -[kpt 21 -1 0] -54.8339 [2.000] -54.8243 [2.000] -17.4389 [2.000] -17.3844 [2.000] -17.0415 [2.000] -[kpt 21 -1 1] -16.9204 [2.000] -16.6778 [2.000] -16.6009 [2.000] 18.5804 [2.000] 19.3799 [2.000] -[kpt 21 -1 2] 20.3910 [2.000] 21.2858 [2.000] 21.8853 [2.000] 23.9208 [2.000] 25.0098 [0.000] -[kpt 21 -1 3] 25.4817 [0.000] 27.6786 [0.000] 28.4788 [0.000] 33.0961 [0.000] 34.9058 [0.000] -[kpt 21 -1 4] 1396.6773 [0.000] 1615.1424 [0.000] 1780.7431 [0.000] 1886.5497 [0.000] 2241.8916 [0.000] +[kpt 21 -1 0] -54.8340 [2.000] -54.8244 [2.000] -17.4606 [2.000] -17.4014 [2.000] -17.0448 [2.000] +[kpt 21 -1 1] -16.9226 [2.000] -16.6807 [2.000] -16.6013 [2.000] 18.5589 [2.000] 19.2958 [2.000] +[kpt 21 -1 2] 20.3374 [2.000] 21.1466 [2.000] 21.5953 [2.000] 22.7319 [2.000] 24.3472 [1.536] +[kpt 21 -1 3] 25.3742 [0.000] 27.6248 [0.000] 28.4180 [0.000] 31.6369 [0.000] 32.3866 [0.000] +[kpt 21 -1 4] 34.6983 [0.000] 36.1732 [0.000] 42.9981 [0.000] 52.8518 [0.000] 60.1420 [0.000] @@ -507,11 +510,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.214286 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.214286 -0.214286 0.125000 -[kpt 22 -1 0] -54.8715 [2.000] -54.8177 [2.000] -17.2895 [2.000] -17.2195 [2.000] -17.0543 [2.000] -[kpt 22 -1 1] -16.8601 [2.000] -16.6732 [2.000] -16.5871 [2.000] 18.2336 [2.000] 19.5251 [2.000] -[kpt 22 -1 2] 20.2985 [2.000] 20.4398 [2.000] 22.2108 [2.000] 22.9617 [2.000] 23.4771 [2.000] -[kpt 22 -1 3] 25.5518 [0.000] 27.7197 [0.000] 27.9416 [0.000] 29.2004 [0.000] 34.0773 [0.000] -[kpt 22 -1 4] 1565.4153 [0.000] 1639.0817 [0.000] 1923.2888 [0.000] 1945.6142 [0.000] 2098.1022 [0.000] +[kpt 22 -1 0] -54.8719 [2.000] -54.8178 [2.000] -17.3049 [2.000] -17.2278 [2.000] -17.0646 [2.000] +[kpt 22 -1 1] -16.8611 [2.000] -16.6736 [2.000] -16.5872 [2.000] 18.1633 [2.000] 19.3824 [2.000] +[kpt 22 -1 2] 20.1664 [2.000] 20.2000 [2.000] 22.1228 [2.000] 22.8883 [2.000] 23.1486 [2.000] +[kpt 22 -1 3] 25.5366 [0.000] 27.5896 [0.000] 27.6474 [0.000] 28.9339 [0.000] 33.3650 [0.000] +[kpt 22 -1 4] 35.2403 [0.000] 37.9222 [0.000] 39.9443 [0.000] 52.9039 [0.000] 59.2360 [0.000] @@ -519,11 +522,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.214286 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.214286 -0.214286 0.375000 -[kpt 23 -1 0] -54.8557 [2.000] -54.8334 [2.000] -17.3791 [2.000] -17.3124 [2.000] -16.8785 [2.000] -[kpt 23 -1 1] -16.8441 [2.000] -16.6872 [2.000] -16.5753 [2.000] 18.4269 [2.000] 18.9714 [2.000] -[kpt 23 -1 2] 20.7505 [2.000] 21.3082 [2.000] 22.2004 [2.000] 22.3829 [2.000] 23.3870 [2.000] -[kpt 23 -1 3] 25.2847 [0.000] 27.3754 [0.000] 28.6234 [0.000] 29.4662 [0.000] 31.8985 [0.000] -[kpt 23 -1 4] 1359.1504 [0.000] 1669.5684 [0.000] 1839.0479 [0.000] 1929.3070 [0.000] 1996.2483 [0.000] +[kpt 23 -1 0] -54.8561 [2.000] -54.8337 [2.000] -17.3945 [2.000] -17.3223 [2.000] -16.8796 [2.000] +[kpt 23 -1 1] -16.8495 [2.000] -16.6888 [2.000] -16.5754 [2.000] 18.3568 [2.000] 18.8863 [2.000] +[kpt 23 -1 2] 20.7333 [2.000] 20.9247 [2.000] 22.0288 [2.000] 22.0836 [2.000] 23.3533 [2.000] +[kpt 23 -1 3] 25.0657 [0.000] 27.2323 [0.000] 28.4943 [0.000] 29.0825 [0.000] 30.0807 [0.000] +[kpt 23 -1 4] 37.2750 [0.000] 40.0533 [0.000] 41.3063 [0.000] 52.3737 [0.000] 57.9291 [0.000] @@ -531,11 +534,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.214286 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.357143 0.357143 0.125000 -[kpt 24 -1 0] -54.8778 [2.000] -54.8190 [2.000] -17.3764 [2.000] -17.1873 [2.000] -17.1072 [2.000] -[kpt 24 -1 1] -16.7812 [2.000] -16.5827 [2.000] -16.5304 [2.000] 17.4394 [2.000] 18.6131 [2.000] -[kpt 24 -1 2] 19.8282 [2.000] 21.5353 [2.000] 22.7541 [2.000] 23.3412 [2.000] 24.4549 [2.000] -[kpt 24 -1 3] 26.9950 [0.000] 27.2615 [0.000] 27.2782 [0.000] 28.4873 [0.000] 33.9222 [0.000] -[kpt 24 -1 4] 1604.2259 [0.000] 1771.3653 [0.000] 1951.2819 [0.000] 2105.1240 [0.000] 2146.5617 [0.000] +[kpt 24 -1 0] -54.8782 [2.000] -54.8191 [2.000] -17.3934 [2.000] -17.1941 [2.000] -17.1183 [2.000] +[kpt 24 -1 1] -16.7836 [2.000] -16.5828 [2.000] -16.5304 [2.000] 17.4109 [2.000] 18.5973 [2.000] +[kpt 24 -1 2] 19.6099 [2.000] 21.1811 [2.000] 22.7540 [2.000] 22.8648 [2.000] 23.5513 [2.000] +[kpt 24 -1 3] 26.9276 [0.000] 26.9737 [0.000] 27.2536 [0.000] 28.4871 [0.000] 32.7549 [0.000] +[kpt 24 -1 4] 35.2399 [0.000] 37.6353 [0.000] 44.4478 [0.000] 50.3226 [0.000] 61.0022 [0.000] @@ -543,11 +546,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.357143 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.357143 0.357143 0.375000 -[kpt 25 -1 0] -54.8606 [2.000] -54.8362 [2.000] -17.4421 [2.000] -17.3394 [2.000] -16.8334 [2.000] -[kpt 25 -1 1] -16.7096 [2.000] -16.6306 [2.000] -16.6057 [2.000] 17.5553 [2.000] 18.4274 [2.000] -[kpt 25 -1 2] 20.0202 [2.000] 20.8005 [2.000] 23.8546 [2.000] 24.1301 [2.000] 25.6520 [0.000] -[kpt 25 -1 3] 25.7198 [0.000] 27.3720 [0.000] 27.5619 [0.000] 27.9466 [0.000] 30.7864 [0.000] -[kpt 25 -1 4] 1602.6525 [0.000] 1738.9789 [0.000] 1830.5151 [0.000] 1897.3372 [0.000] 2037.8429 [0.000] +[kpt 25 -1 0] -54.8609 [2.000] -54.8364 [2.000] -17.4598 [2.000] -17.3503 [2.000] -16.8393 [2.000] +[kpt 25 -1 1] -16.7113 [2.000] -16.6309 [2.000] -16.6057 [2.000] 17.5356 [2.000] 18.3845 [2.000] +[kpt 25 -1 2] 19.9077 [2.000] 20.7000 [2.000] 23.1050 [2.000] 23.8544 [2.000] 24.0031 [2.000] +[kpt 25 -1 3] 25.6770 [0.000] 27.3334 [0.000] 27.3925 [0.000] 27.9464 [0.000] 29.5389 [0.000] +[kpt 25 -1 4] 37.1640 [0.000] 39.7974 [0.000] 42.1593 [0.000] 51.2286 [0.000] 61.4258 [0.000] @@ -555,11 +558,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.357143 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.357143 0.500000 0.125000 -[kpt 26 -1 0] -54.8531 [2.000] -54.8161 [2.000] -17.4145 [2.000] -17.2489 [2.000] -17.0434 [2.000] -[kpt 26 -1 1] -16.8942 [2.000] -16.6972 [2.000] -16.6332 [2.000] 18.2807 [2.000] 19.0099 [2.000] -[kpt 26 -1 2] 19.6347 [2.000] 21.3395 [2.000] 22.2941 [2.000] 23.9745 [2.000] 24.1668 [2.000] -[kpt 26 -1 3] 27.1537 [0.000] 27.9166 [0.000] 28.3500 [0.000] 30.6314 [0.000] 34.2504 [0.000] -[kpt 26 -1 4] 1365.9488 [0.000] 1649.2178 [0.000] 1770.3188 [0.000] 2025.2912 [0.000] 2146.8354 [0.000] +[kpt 26 -1 0] -54.8534 [2.000] -54.8162 [2.000] -17.4328 [2.000] -17.2628 [2.000] -17.0509 [2.000] +[kpt 26 -1 1] -16.8974 [2.000] -16.6976 [2.000] -16.6332 [2.000] 18.2461 [2.000] 18.9833 [2.000] +[kpt 26 -1 2] 19.4816 [2.000] 20.9771 [2.000] 22.1708 [2.000] 23.1653 [2.000] 23.6527 [2.000] +[kpt 26 -1 3] 27.0649 [0.000] 27.8262 [0.000] 28.2534 [0.000] 29.9407 [0.000] 32.8321 [0.000] +[kpt 26 -1 4] 34.4433 [0.000] 37.7462 [0.000] 39.0362 [0.000] 52.2464 [0.000] 64.7993 [0.000] @@ -567,11 +570,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.357143 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.357143 0.500000 0.375000 -[kpt 27 -1 0] -54.8423 [2.000] -54.8270 [2.000] -17.4790 [2.000] -17.4080 [2.000] -16.9210 [2.000] -[kpt 27 -1 1] -16.8067 [2.000] -16.7017 [2.000] -16.5939 [2.000] 18.0289 [2.000] 18.8421 [2.000] -[kpt 27 -1 2] 20.0805 [2.000] 21.1049 [2.000] 22.4500 [2.000] 24.7148 [2.000] 25.4170 [0.000] -[kpt 27 -1 3] 25.8125 [0.000] 27.6207 [0.000] 28.7916 [0.000] 31.5050 [0.000] 34.3016 [0.000] -[kpt 27 -1 4] 1537.2339 [0.000] 1643.4072 [0.000] 1723.2132 [0.000] 1851.0235 [0.000] 1910.2636 [0.000] +[kpt 27 -1 0] -54.8425 [2.000] -54.8271 [2.000] -17.5035 [2.000] -17.4258 [2.000] -16.9237 [2.000] +[kpt 27 -1 1] -16.8092 [2.000] -16.7040 [2.000] -16.5942 [2.000] 18.0135 [2.000] 18.7859 [2.000] +[kpt 27 -1 2] 20.0290 [2.000] 20.9900 [2.000] 22.1115 [2.000] 23.4647 [2.000] 24.4349 [0.001] +[kpt 27 -1 3] 25.6063 [0.000] 27.5343 [0.000] 28.7798 [0.000] 29.9485 [0.000] 30.9333 [0.000] +[kpt 27 -1 4] 35.1105 [0.000] 36.9775 [0.000] 42.2491 [0.000] 52.5614 [0.000] 64.6394 [0.000] @@ -579,11 +582,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.357143 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.357143 -0.357143 0.125000 -[kpt 28 -1 0] -54.8306 [2.000] -54.8215 [2.000] -17.3084 [2.000] -17.1801 [2.000] -17.1639 [2.000] -[kpt 28 -1 1] -16.9086 [2.000] -16.8516 [2.000] -16.7679 [2.000] 19.0124 [2.000] 19.9379 [2.000] -[kpt 28 -1 2] 20.1979 [2.000] 21.2798 [2.000] 22.2786 [2.000] 22.7209 [2.000] 24.5322 [2.000] -[kpt 28 -1 3] 27.2985 [0.000] 27.4044 [0.000] 27.8217 [0.000] 31.6493 [0.000] 32.0292 [0.000] -[kpt 28 -1 4] 1406.6067 [0.000] 1644.2016 [0.000] 1845.4214 [0.000] 2013.1217 [0.000] 2206.4621 [0.000] +[kpt 28 -1 0] -54.8307 [2.000] -54.8215 [2.000] -17.3134 [2.000] -17.1834 [2.000] -17.1718 [2.000] +[kpt 28 -1 1] -16.9141 [2.000] -16.8518 [2.000] -16.7719 [2.000] 18.9872 [2.000] 19.8413 [2.000] +[kpt 28 -1 2] 19.9964 [2.000] 20.9610 [2.000] 21.9967 [2.000] 22.7109 [2.000] 24.4197 [0.005] +[kpt 28 -1 3] 27.2861 [0.000] 27.3580 [0.000] 27.8190 [0.000] 31.1994 [0.000] 31.7570 [0.000] +[kpt 28 -1 4] 35.3734 [0.000] 40.1487 [0.000] 42.9480 [0.000] 57.1310 [0.000] 69.2418 [0.000] @@ -591,11 +594,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.357143 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.357143 -0.357143 0.375000 -[kpt 29 -1 0] -54.8279 [2.000] -54.8242 [2.000] -17.3722 [2.000] -17.3468 [2.000] -17.1525 [2.000] -[kpt 29 -1 1] -17.0158 [2.000] -16.6487 [2.000] -16.6176 [2.000] 19.2699 [2.000] 19.6826 [2.000] -[kpt 29 -1 2] 20.4156 [2.000] 21.0151 [2.000] 22.5877 [2.000] 22.9669 [2.000] 24.5073 [2.000] -[kpt 29 -1 3] 25.2176 [0.000] 27.6673 [0.000] 27.9764 [0.000] 33.8111 [0.000] 34.5099 [0.000] -[kpt 29 -1 4] 1335.1704 [0.000] 1574.5134 [0.000] 1776.4496 [0.000] 1889.2038 [0.000] 2223.1032 [0.000] +[kpt 29 -1 0] -54.8280 [2.000] -54.8242 [2.000] -17.3768 [2.000] -17.3542 [2.000] -17.1611 [2.000] +[kpt 29 -1 1] -17.0216 [2.000] -16.6487 [2.000] -16.6202 [2.000] 19.2241 [2.000] 19.6809 [2.000] +[kpt 29 -1 2] 20.3083 [2.000] 20.5289 [2.000] 22.1705 [2.000] 22.8977 [2.000] 24.4670 [0.000] +[kpt 29 -1 3] 25.2018 [0.000] 27.6142 [0.000] 27.9586 [0.000] 33.2344 [0.000] 34.1467 [0.000] +[kpt 29 -1 4] 36.4415 [0.000] 37.5643 [0.000] 45.6741 [0.000] 57.0740 [0.000] 67.1790 [0.000] @@ -603,11 +606,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.357143 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.500000 0.500000 0.125000 -[kpt 30 -1 0] -54.8531 [2.000] -54.8161 [2.000] -17.5005 [2.000] -17.3083 [2.000] -17.0343 [2.000] -[kpt 30 -1 1] -16.8271 [2.000] -16.6734 [2.000] -16.5609 [2.000] 17.7737 [2.000] 18.1533 [2.000] -[kpt 30 -1 2] 19.4934 [2.000] 21.6837 [2.000] 22.4558 [2.000] 23.9364 [2.000] 26.2061 [0.000] -[kpt 30 -1 3] 28.1355 [0.000] 28.4843 [0.000] 28.7986 [0.000] 32.6609 [0.000] 33.0049 [0.000] -[kpt 30 -1 4] 1460.0560 [0.000] 1638.1003 [0.000] 1864.8621 [0.000] 1936.5203 [0.000] 2036.6722 [0.000] +[kpt 30 -1 0] -54.8532 [2.000] -54.8163 [2.000] -17.5239 [2.000] -17.3275 [2.000] -17.0409 [2.000] +[kpt 30 -1 1] -16.8302 [2.000] -16.6743 [2.000] -16.5611 [2.000] 17.7592 [2.000] 18.1474 [2.000] +[kpt 30 -1 2] 19.3890 [2.000] 21.2049 [2.000] 22.4558 [2.000] 23.5246 [2.000] 24.0245 [2.000] +[kpt 30 -1 3] 28.1308 [0.000] 28.4727 [0.000] 28.7964 [0.000] 30.0279 [0.000] 31.2420 [0.000] +[kpt 30 -1 4] 34.8352 [0.000] 36.8226 [0.000] 40.3048 [0.000] 51.3732 [0.000] 68.5429 [0.000] @@ -615,15 +618,14 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.500000 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.500000 0.500000 0.375000 -[kpt 31 -1 0] -54.8423 [2.000] -54.8270 [2.000] -17.5537 [2.000] -17.4746 [2.000] -16.7989 [2.000] -[kpt 31 -1 1] -16.7515 [2.000] -16.6554 [2.000] -16.6411 [2.000] 17.4366 [2.000] 18.1278 [2.000] -[kpt 31 -1 2] 19.8976 [2.000] 20.4396 [2.000] 23.7488 [2.000] 25.6436 [0.000] 26.0557 [0.000] -[kpt 31 -1 3] 28.5098 [0.000] 28.6399 [0.000] 28.6770 [0.000] 33.2705 [0.000] 35.2534 [0.000] -[kpt 31 -1 4] 1208.6252 [0.000] 1513.9703 [0.000] 1842.4342 [0.000] 1911.8757 [0.000] 1984.7672 [0.000] +[kpt 31 -1 0] -54.8423 [2.000] -54.8271 [2.000] -17.5898 [2.000] -17.5009 [2.000] -16.8022 [2.000] +[kpt 31 -1 1] -16.7536 [2.000] -16.6573 [2.000] -16.6412 [2.000] 17.4342 [2.000] 18.1150 [2.000] +[kpt 31 -1 2] 19.8191 [2.000] 20.3410 [2.000] 23.7487 [2.000] 24.0356 [2.000] 25.7792 [0.000] +[kpt 31 -1 3] 26.0213 [0.000] 28.5037 [0.000] 28.6413 [0.000] 28.6761 [0.000] 29.9721 [0.000] +[kpt 31 -1 4] 34.7125 [0.000] 35.0629 [0.000] 43.3352 [0.000] 53.0445 [0.000] 69.0040 [0.000] -Charge density mixing: Linear with a constant of 0.30 Diagonalization using lapack for step=0 count=9 @@ -649,13 +651,13 @@ Diagonalization using lapack for step=0 count=15 Diagonalization using lapack for step=0 count=16 -FERMI ENERGY = 24.87032758 eV -@@ EIGENVALUE SUM = -4.445349 Ha +FERMI ENERGY = 24.25752562 eV +@@ EIGENVALUE SUM = -4.791476 Ha @@ ION_ION = -139.642908 Ha -@@ ELECTROSTATIC = -20.946086 Ha -@@ VXC = -22.631699 Ha -@@ EXC = -17.338803 Ha -@@ TOTAL ENERGY = -159.741448 Ha +@@ ELECTROSTATIC = -20.673703 Ha +@@ VXC = -22.567002 Ha +@@ EXC = -17.288517 Ha +@@ TOTAL ENERGY = -159.829602 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.30 WriteRestart: Output file given as /dev/null, no restart data written ... @@ -663,11 +665,11 @@ WriteRestart: Output file given as /dev/null, no restart data written ... KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.071429 0.071429 0.125000 -[kpt 0 0 0] -54.5483 [2.000] -54.4409 [2.000] -17.1878 [2.000] -16.2412 [2.000] -16.2085 [2.000] -[kpt 0 0 1] -16.1176 [2.000] -16.0508 [2.000] -16.0443 [2.000] 14.2660 [2.000] 17.6309 [2.000] -[kpt 0 0 2] 22.3171 [2.000] 22.8983 [2.000] 22.9824 [2.000] 23.3482 [2.000] 23.7522 [2.000] -[kpt 0 0 3] 24.7441 [2.000] 24.8000 [1.998] 26.2750 [0.000] 28.0187 [0.000] 30.4303 [0.000] -[kpt 0 0 4] 65.0231 [0.000] 70.4342 [0.000] 96.8989 [0.000] 105.9129 [0.000] 179.0585 [0.000] +[kpt 0 0 0] -54.9595 [2.000] -54.8497 [2.000] -17.5847 [2.000] -16.6146 [2.000] -16.5837 [2.000] +[kpt 0 0 1] -16.4826 [2.000] -16.4156 [2.000] -16.4139 [2.000] 14.2917 [2.000] 17.5344 [2.000] +[kpt 0 0 2] 22.1086 [2.000] 22.6869 [2.000] 22.7722 [2.000] 22.9203 [2.000] 23.5401 [2.000] +[kpt 0 0 3] 23.6598 [2.000] 24.5809 [0.000] 24.5981 [0.000] 27.7934 [0.000] 28.3224 [0.000] +[kpt 0 0 4] 34.8876 [0.000] 43.1961 [0.000] 49.2556 [0.000] 55.9169 [0.000] 58.4984 [0.000] @@ -675,11 +677,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.071429 0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.071429 0.071429 0.375000 -[kpt 1 0 0] -54.5239 [2.000] -54.4785 [2.000] -16.9084 [2.000] -16.4575 [2.000] -16.1954 [2.000] -[kpt 1 0 1] -16.1674 [2.000] -16.1207 [2.000] -16.1002 [2.000] 15.6078 [2.000] 17.2293 [2.000] -[kpt 1 0 2] 22.0020 [2.000] 22.0512 [2.000] 22.4485 [2.000] 22.7054 [2.000] 23.1065 [2.000] -[kpt 1 0 3] 23.2296 [2.000] 26.2660 [0.000] 26.3427 [0.000] 27.5949 [0.000] 27.8015 [0.000] -[kpt 1 0 4] 63.1428 [0.000] 77.6107 [0.000] 106.0134 [0.000] 113.2397 [0.000] 180.0706 [0.000] +[kpt 1 0 0] -54.9275 [2.000] -54.8820 [2.000] -17.2724 [2.000] -16.8123 [2.000] -16.5603 [2.000] +[kpt 1 0 1] -16.5343 [2.000] -16.4824 [2.000] -16.4640 [2.000] 15.6064 [2.000] 17.1672 [2.000] +[kpt 1 0 2] 21.5619 [2.000] 21.8067 [2.000] 22.2386 [2.000] 22.5082 [2.000] 22.8662 [2.000] +[kpt 1 0 3] 22.9042 [2.000] 26.0447 [0.000] 26.1056 [0.000] 27.3704 [0.000] 27.5285 [0.000] +[kpt 1 0 4] 38.8139 [0.000] 42.5031 [0.000] 47.1312 [0.000] 49.3162 [0.000] 57.1277 [0.000] @@ -687,11 +689,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.071429 0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.071429 0.214286 0.125000 -[kpt 2 0 0] -54.5481 [2.000] -54.4564 [2.000] -17.1142 [2.000] -16.4864 [2.000] -16.4119 [2.000] -[kpt 2 0 1] -16.2850 [2.000] -16.1213 [2.000] -16.1126 [2.000] 15.4273 [2.000] 18.6968 [2.000] -[kpt 2 0 2] 21.3865 [2.000] 21.9244 [2.000] 22.8795 [2.000] 23.4231 [2.000] 24.0687 [2.000] -[kpt 2 0 3] 24.3824 [2.000] 25.0958 [0.000] 25.1644 [0.000] 28.2786 [0.000] 32.5168 [0.000] -[kpt 2 0 4] 58.8783 [0.000] 80.6279 [0.000] 90.1312 [0.000] 116.1203 [0.000] 144.4673 [0.000] +[kpt 2 0 0] -54.9331 [2.000] -54.8376 [2.000] -17.4859 [2.000] -16.8365 [2.000] -16.7572 [2.000] +[kpt 2 0 1] -16.6369 [2.000] -16.4683 [2.000] -16.4556 [2.000] 15.4288 [2.000] 18.5510 [2.000] +[kpt 2 0 2] 21.1887 [2.000] 21.2966 [2.000] 22.6573 [2.000] 23.0832 [2.000] 23.5770 [2.000] +[kpt 2 0 3] 24.1402 [2.000] 24.5715 [0.000] 24.9055 [0.000] 28.0627 [0.000] 30.5457 [0.000] +[kpt 2 0 4] 34.7568 [0.000] 43.1695 [0.000] 46.1945 [0.000] 48.2419 [0.000] 53.2842 [0.000] @@ -699,11 +701,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.071429 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.071429 0.214286 0.375000 -[kpt 3 0 0] -54.5372 [2.000] -54.4985 [2.000] -16.9330 [2.000] -16.6313 [2.000] -16.3916 [2.000] -[kpt 3 0 1] -16.2896 [2.000] -16.2211 [2.000] -16.1896 [2.000] 16.6235 [2.000] 18.3135 [2.000] -[kpt 3 0 2] 20.7283 [2.000] 21.5118 [2.000] 22.0341 [2.000] 23.0226 [2.000] 23.5543 [2.000] -[kpt 3 0 3] 24.0426 [2.000] 26.1142 [0.000] 26.5559 [0.000] 27.5561 [0.000] 28.7740 [0.000] -[kpt 3 0 4] 56.3123 [0.000] 71.4473 [0.000] 103.7980 [0.000] 118.0147 [0.000] 186.6227 [0.000] +[kpt 3 0 0] -54.9052 [2.000] -54.8657 [2.000] -17.2702 [2.000] -16.9593 [2.000] -16.7264 [2.000] +[kpt 3 0 1] -16.6248 [2.000] -16.5539 [2.000] -16.5231 [2.000] 16.5885 [2.000] 18.1991 [2.000] +[kpt 3 0 2] 20.4533 [2.000] 21.3244 [2.000] 21.8430 [2.000] 22.7144 [2.000] 23.3135 [2.000] +[kpt 3 0 3] 23.8021 [2.000] 25.8771 [0.000] 26.3084 [0.000] 27.3381 [0.000] 28.3452 [0.000] +[kpt 3 0 4] 38.5394 [0.000] 44.0380 [0.000] 45.4549 [0.000] 47.3523 [0.000] 50.4746 [0.000] @@ -711,11 +713,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.071429 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.071429 0.357143 0.125000 -[kpt 4 0 0] -54.5376 [2.000] -54.4783 [2.000] -17.0243 [2.000] -16.8423 [2.000] -16.7508 [2.000] -[kpt 4 0 1] -16.4536 [2.000] -16.2507 [2.000] -16.2190 [2.000] 17.3168 [2.000] 19.0755 [2.000] -[kpt 4 0 2] 20.0380 [2.000] 21.4274 [2.000] 22.6290 [2.000] 23.0743 [2.000] 23.8807 [2.000] -[kpt 4 0 3] 25.9421 [0.000] 26.8647 [0.000] 27.3837 [0.000] 28.5709 [0.000] 33.5869 [0.000] -[kpt 4 0 4] 61.8893 [0.000] 65.2644 [0.000] 84.3842 [0.000] 104.5928 [0.000] 113.5500 [0.000] +[kpt 4 0 0] -54.8873 [2.000] -54.8213 [2.000] -17.3593 [2.000] -17.1629 [2.000] -17.0748 [2.000] +[kpt 4 0 1] -16.7821 [2.000] -16.5667 [2.000] -16.5372 [2.000] 17.2412 [2.000] 18.9227 [2.000] +[kpt 4 0 2] 19.7497 [2.000] 21.0352 [2.000] 22.2872 [2.000] 22.8510 [2.000] 23.3643 [2.000] +[kpt 4 0 3] 25.7084 [0.000] 26.4629 [0.000] 27.0396 [0.000] 28.3638 [0.000] 32.4837 [0.000] +[kpt 4 0 4] 34.9446 [0.000] 37.8299 [0.000] 42.1694 [0.000] 48.3384 [0.000] 51.2284 [0.000] @@ -723,11 +725,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.071429 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.071429 0.357143 0.375000 -[kpt 5 0 0] -54.5366 [2.000] -54.5118 [2.000] -17.0864 [2.000] -16.9751 [2.000] -16.5407 [2.000] -[kpt 5 0 1] -16.4150 [2.000] -16.3344 [2.000] -16.2823 [2.000] 17.7146 [2.000] 18.7510 [2.000] -[kpt 5 0 2] 20.1617 [2.000] 21.1408 [2.000] 22.8586 [2.000] 23.5128 [2.000] 24.1564 [2.000] -[kpt 5 0 3] 25.4661 [0.000] 27.1585 [0.000] 27.5661 [0.000] 28.1174 [0.000] 30.2540 [0.000] -[kpt 5 0 4] 57.6347 [0.000] 68.1234 [0.000] 86.5119 [0.000] 99.9682 [0.000] 120.8602 [0.000] +[kpt 5 0 0] -54.8681 [2.000] -54.8407 [2.000] -17.4011 [2.000] -17.2793 [2.000] -16.8487 [2.000] +[kpt 5 0 1] -16.7252 [2.000] -16.6410 [2.000] -16.5855 [2.000] 17.6200 [2.000] 18.6076 [2.000] +[kpt 5 0 2] 19.9494 [2.000] 20.8873 [2.000] 22.2832 [2.000] 23.0202 [2.000] 23.7867 [2.000] +[kpt 5 0 3] 25.1626 [0.000] 26.9242 [0.000] 27.1422 [0.000] 27.8841 [0.000] 29.3397 [0.000] +[kpt 5 0 4] 37.1069 [0.000] 40.0855 [0.000] 41.4483 [0.000] 48.1326 [0.000] 50.7303 [0.000] @@ -735,11 +737,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.071429 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.071429 0.500000 0.125000 -[kpt 6 0 0] -54.5421 [2.000] -54.5068 [2.000] -17.1871 [2.000] -16.9966 [2.000] -16.7501 [2.000] -[kpt 6 0 1] -16.5502 [2.000] -16.3931 [2.000] -16.2952 [2.000] 17.9782 [2.000] 18.4732 [2.000] -[kpt 6 0 2] 19.6089 [2.000] 21.4961 [2.000] 22.4701 [2.000] 24.0164 [2.000] 24.9809 [0.000] -[kpt 6 0 3] 28.1783 [0.000] 28.5314 [0.000] 28.5773 [0.000] 30.9741 [0.000] 33.8357 [0.000] -[kpt 6 0 4] 46.5016 [0.000] 72.2651 [0.000] 88.6421 [0.000] 109.5508 [0.000] 150.9822 [0.000] +[kpt 6 0 0] -54.8534 [2.000] -54.8164 [2.000] -17.5021 [2.000] -17.3083 [2.000] -17.0502 [2.000] +[kpt 6 0 1] -16.8582 [2.000] -16.6813 [2.000] -16.5899 [2.000] 17.8718 [2.000] 18.3466 [2.000] +[kpt 6 0 2] 19.4022 [2.000] 21.0858 [2.000] 22.2828 [2.000] 23.5426 [2.000] 23.6350 [2.000] +[kpt 6 0 3] 27.9377 [0.000] 28.2261 [0.000] 28.3086 [0.000] 29.7874 [0.000] 31.7896 [0.000] +[kpt 6 0 4] 34.2134 [0.000] 36.5864 [0.000] 39.0079 [0.000] 43.8801 [0.000] 55.5839 [0.000] @@ -747,11 +749,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.071429 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.071429 0.500000 0.375000 -[kpt 7 0 0] -54.5459 [2.000] -54.5324 [2.000] -17.2497 [2.000] -17.1737 [2.000] -16.5672 [2.000] -[kpt 7 0 1] -16.4537 [2.000] -16.4272 [2.000] -16.3353 [2.000] 17.6681 [2.000] 18.3930 [2.000] -[kpt 7 0 2] 20.0238 [2.000] 20.6892 [2.000] 23.3272 [2.000] 25.5422 [0.000] 25.7737 [0.000] -[kpt 7 0 3] 27.1918 [0.000] 28.3060 [0.000] 28.8607 [0.000] 31.0086 [0.000] 34.9598 [0.000] -[kpt 7 0 4] 37.8485 [0.000] 70.7219 [0.000] 82.8331 [0.000] 109.2313 [0.000] 122.7938 [0.000] +[kpt 7 0 0] -54.8426 [2.000] -54.8273 [2.000] -17.5688 [2.000] -17.4813 [2.000] -16.8542 [2.000] +[kpt 7 0 1] -16.7425 [2.000] -16.7133 [2.000] -16.6166 [2.000] 17.5770 [2.000] 18.2825 [2.000] +[kpt 7 0 2] 19.8305 [2.000] 20.4566 [2.000] 22.8723 [2.000] 24.3845 [0.000] 24.6655 [0.000] +[kpt 7 0 3] 25.9421 [0.000] 28.0089 [0.000] 28.6448 [0.000] 29.0210 [0.000] 30.2873 [0.000] +[kpt 7 0 4] 34.5418 [0.000] 35.2861 [0.000] 41.8919 [0.000] 45.9011 [0.000] 55.1556 [0.000] @@ -759,11 +761,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.071429 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.071429 -0.357143 0.125000 -[kpt 8 0 0] -54.4660 [2.000] -54.4226 [2.000] -17.0547 [2.000] -16.8733 [2.000] -16.7309 [2.000] -[kpt 8 0 1] -16.4587 [2.000] -16.2732 [2.000] -16.2071 [2.000] 17.8459 [2.000] 18.7217 [2.000] -[kpt 8 0 2] 19.6995 [2.000] 21.4478 [2.000] 22.6800 [2.000] 23.6866 [2.000] 24.3010 [2.000] -[kpt 8 0 3] 27.3090 [0.000] 27.9417 [0.000] 28.3029 [0.000] 29.2366 [0.000] 34.4621 [0.000] -[kpt 8 0 4] 60.3482 [0.000] 80.3006 [0.000] 95.4701 [0.000] 113.0726 [0.000] 142.0689 [0.000] +[kpt 8 0 0] -54.8665 [2.000] -54.8172 [2.000] -17.4316 [2.000] -17.2441 [2.000] -17.1009 [2.000] +[kpt 8 0 1] -16.8332 [2.000] -16.6295 [2.000] -16.5713 [2.000] 17.7438 [2.000] 18.5813 [2.000] +[kpt 8 0 2] 19.4571 [2.000] 21.0270 [2.000] 22.4237 [2.000] 23.1645 [2.000] 23.3984 [2.000] +[kpt 8 0 3] 26.9464 [0.000] 27.5839 [0.000] 27.9279 [0.000] 28.7970 [0.000] 32.8988 [0.000] +[kpt 8 0 4] 34.0282 [0.000] 37.2385 [0.000] 39.6653 [0.000] 45.7844 [0.000] 53.3686 [0.000] @@ -771,11 +773,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.071429 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.071429 -0.357143 0.375000 -[kpt 9 0 0] -54.4687 [2.000] -54.4513 [2.000] -17.1338 [2.000] -17.0520 [2.000] -16.5003 [2.000] -[kpt 9 0 1] -16.3916 [2.000] -16.3315 [2.000] -16.2559 [2.000] 17.7389 [2.000] 18.5336 [2.000] -[kpt 9 0 2] 20.0766 [2.000] 20.8723 [2.000] 23.3986 [2.000] 24.6915 [2.000] 25.4891 [0.000] -[kpt 9 0 3] 25.9515 [0.000] 27.6542 [0.000] 28.6827 [0.000] 29.1067 [0.000] 32.0729 [0.000] -[kpt 9 0 4] 51.0751 [0.000] 73.7546 [0.000] 90.6946 [0.000] 117.5056 [0.000] 151.4015 [0.000] +[kpt 9 0 0] -54.8521 [2.000] -54.8317 [2.000] -17.5042 [2.000] -17.4099 [2.000] -16.8518 [2.000] +[kpt 9 0 1] -16.7492 [2.000] -16.6817 [2.000] -16.6045 [2.000] 17.6461 [2.000] 18.4090 [2.000] +[kpt 9 0 2] 19.8618 [2.000] 20.6234 [2.000] 22.8322 [2.000] 23.7605 [2.000] 24.1748 [1.999] +[kpt 9 0 3] 25.5944 [0.000] 27.3785 [0.000] 28.2199 [0.000] 28.5356 [0.000] 29.7635 [0.000] +[kpt 9 0 4] 35.5171 [0.000] 37.4388 [0.000] 41.3044 [0.000] 46.8333 [0.000] 52.9758 [0.000] @@ -783,11 +785,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.071429 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.071429 -0.214286 0.125000 -[kpt 10 0 0] -54.5439 [2.000] -54.4670 [2.000] -17.0568 [2.000] -16.6793 [2.000] -16.5871 [2.000] -[kpt 10 0 1] -16.3729 [2.000] -16.1832 [2.000] -16.1647 [2.000] 16.3930 [2.000] 19.2076 [2.000] -[kpt 10 0 2] 20.8256 [2.000] 21.2300 [2.000] 22.4049 [2.000] 23.2181 [2.000] 24.1134 [2.000] -[kpt 10 0 3] 24.9934 [0.000] 25.6343 [0.000] 26.1499 [0.000] 28.4158 [0.000] 33.0351 [0.000] -[kpt 10 0 4] 58.3362 [0.000] 75.2103 [0.000] 91.6197 [0.000] 110.4075 [0.000] 145.2468 [0.000] +[kpt 10 0 0] -54.9109 [2.000] -54.8288 [2.000] -17.4059 [2.000] -17.0169 [2.000] -16.9231 [2.000] +[kpt 10 0 1] -16.7133 [2.000] -16.5128 [2.000] -16.4943 [2.000] 16.3632 [2.000] 19.0364 [2.000] +[kpt 10 0 2] 20.4016 [2.000] 20.9480 [2.000] 22.2166 [2.000] 22.9594 [2.000] 23.5624 [2.000] +[kpt 10 0 3] 24.7603 [0.000] 25.2763 [0.000] 25.8878 [0.000] 28.2101 [0.000] 31.7343 [0.000] +[kpt 10 0 4] 34.7745 [0.000] 40.2885 [0.000] 44.6720 [0.000] 48.5873 [0.000] 51.4656 [0.000] @@ -795,11 +797,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.071429 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.071429 -0.214286 0.375000 -[kpt 11 0 0] -54.5381 [2.000] -54.5056 [2.000] -16.9885 [2.000] -16.8003 [2.000] -16.4918 [2.000] -[kpt 11 0 1] -16.3566 [2.000] -16.2790 [2.000] -16.2407 [2.000] 17.3127 [2.000] 18.8223 [2.000] -[kpt 11 0 2] 20.3190 [2.000] 21.3149 [2.000] 22.0189 [2.000] 22.9868 [2.000] 23.9075 [2.000] -[kpt 11 0 3] 24.8110 [1.995] 26.5083 [0.000] 26.8552 [0.000] 27.6448 [0.000] 29.4461 [0.000] -[kpt 11 0 4] 59.2109 [0.000] 72.1955 [0.000] 97.7526 [0.000] 125.4617 [0.000] 174.7829 [0.000] +[kpt 11 0 0] -54.8870 [2.000] -54.8530 [2.000] -17.3102 [2.000] -17.1151 [2.000] -16.8137 [2.000] +[kpt 11 0 1] -16.6792 [2.000] -16.5962 [2.000] -16.5593 [2.000] 17.2452 [2.000] 18.6716 [2.000] +[kpt 11 0 2] 20.0877 [2.000] 21.0758 [2.000] 21.7651 [2.000] 22.6658 [2.000] 23.6651 [2.000] +[kpt 11 0 3] 24.5273 [0.000] 26.2194 [0.000] 26.6106 [0.000] 27.4334 [0.000] 28.8846 [0.000] +[kpt 11 0 4] 38.1436 [0.000] 42.4526 [0.000] 43.0858 [0.000] 48.3642 [0.000] 49.4746 [0.000] @@ -807,11 +809,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.071429 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.071429 -0.071429 0.125000 -[kpt 12 0 0] -54.6111 [2.000] -54.5094 [2.000] -17.2148 [2.000] -16.3771 [2.000] -16.3160 [2.000] -[kpt 12 0 1] -16.2468 [2.000] -16.1276 [2.000] -16.1237 [2.000] 14.6795 [2.000] 18.0233 [2.000] -[kpt 12 0 2] 21.9002 [2.000] 22.8256 [2.000] 23.0742 [2.000] 23.2520 [2.000] 24.0482 [2.000] -[kpt 12 0 3] 24.1943 [2.000] 24.6481 [2.000] 25.3661 [0.000] 28.1072 [0.000] 31.4251 [0.000] -[kpt 12 0 4] 52.4750 [0.000] 69.9818 [0.000] 76.6204 [0.000] 103.0032 [0.000] 115.8708 [0.000] +[kpt 12 0 0] -54.9502 [2.000] -54.8453 [2.000] -17.5500 [2.000] -16.6936 [2.000] -16.6303 [2.000] +[kpt 12 0 1] -16.5558 [2.000] -16.4329 [2.000] -16.4290 [2.000] 14.6916 [2.000] 17.9145 [2.000] +[kpt 12 0 2] 21.7130 [2.000] 22.2295 [2.000] 22.8875 [2.000] 23.0288 [2.000] 23.3730 [2.000] +[kpt 12 0 3] 23.8358 [2.000] 24.4478 [0.000] 24.5424 [0.000] 27.9113 [0.000] 29.2519 [0.000] +[kpt 12 0 4] 34.8411 [0.000] 43.7307 [0.000] 47.9396 [0.000] 51.4914 [0.000] 55.0063 [0.000] @@ -819,11 +821,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.071429 -0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.071429 -0.071429 0.375000 -[kpt 13 0 0] -54.5880 [2.000] -54.5451 [2.000] -16.9621 [2.000] -16.5594 [2.000] -16.3173 [2.000] -[kpt 13 0 1] -16.2620 [2.000] -16.2128 [2.000] -16.1826 [2.000] 15.9825 [2.000] 17.6343 [2.000] -[kpt 13 0 2] 21.4048 [2.000] 21.8128 [2.000] 22.2430 [2.000] 22.9988 [2.000] 23.2458 [2.000] -[kpt 13 0 3] 23.4200 [2.000] 26.1504 [0.000] 26.3656 [0.000] 27.5561 [0.000] 28.1540 [0.000] -[kpt 13 0 4] 51.0758 [0.000] 73.2182 [0.000] 84.1871 [0.000] 98.9044 [0.000] 124.6591 [0.000] +[kpt 13 0 0] -54.9196 [2.000] -54.8762 [2.000] -17.2671 [2.000] -16.8555 [2.000] -16.6252 [2.000] +[kpt 13 0 1] -16.5680 [2.000] -16.5155 [2.000] -16.4861 [2.000] 15.9662 [2.000] 17.5551 [2.000] +[kpt 13 0 2] 21.0543 [2.000] 21.6330 [2.000] 22.0655 [2.000] 22.7719 [2.000] 22.9129 [2.000] +[kpt 13 0 3] 23.2186 [2.000] 25.9351 [0.000] 26.1427 [0.000] 27.3568 [0.000] 27.8349 [0.000] +[kpt 13 0 4] 38.7231 [0.000] 43.3831 [0.000] 46.7954 [0.000] 48.6763 [0.000] 52.8863 [0.000] @@ -831,11 +833,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.071429 -0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.214286 0.214286 0.125000 -[kpt 14 0 0] -54.6025 [2.000] -54.5163 [2.000] -17.1383 [2.000] -16.6210 [2.000] -16.5022 [2.000] -[kpt 14 0 1] -16.3754 [2.000] -16.1868 [2.000] -16.1690 [2.000] 15.7628 [2.000] 18.8609 [2.000] -[kpt 14 0 2] 21.4131 [2.000] 21.5109 [2.000] 22.5630 [2.000] 23.5269 [2.000] 24.1455 [2.000] -[kpt 14 0 3] 24.7118 [2.000] 25.0603 [0.000] 25.2126 [0.000] 28.3739 [0.000] 32.6972 [0.000] -[kpt 14 0 4] 56.2234 [0.000] 80.2306 [0.000] 111.8118 [0.000] 124.8173 [0.000] 147.9998 [0.000] +[kpt 14 0 0] -54.9253 [2.000] -54.8344 [2.000] -17.4573 [2.000] -16.9206 [2.000] -16.7961 [2.000] +[kpt 14 0 1] -16.6792 [2.000] -16.4739 [2.000] -16.4656 [2.000] 15.7479 [2.000] 18.6995 [2.000] +[kpt 14 0 2] 20.9309 [2.000] 21.1740 [2.000] 22.3666 [2.000] 23.3405 [2.000] 23.4773 [2.000] +[kpt 14 0 3] 24.4907 [0.000] 24.7634 [0.000] 25.0195 [0.000] 28.1905 [0.000] 30.9754 [0.000] +[kpt 14 0 4] 34.7239 [0.000] 42.1642 [0.000] 46.2423 [0.000] 50.2089 [0.000] 53.5905 [0.000] @@ -843,11 +845,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.214286 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.214286 0.214286 0.375000 -[kpt 15 0 0] -54.5841 [2.000] -54.5477 [2.000] -16.9896 [2.000] -16.7320 [2.000] -16.4798 [2.000] -[kpt 15 0 1] -16.3231 [2.000] -16.3053 [2.000] -16.2384 [2.000] 16.8666 [2.000] 18.4949 [2.000] -[kpt 15 0 2] 20.5400 [2.000] 21.4328 [2.000] 22.0776 [2.000] 23.1210 [2.000] 23.6455 [2.000] -[kpt 15 0 3] 24.2910 [2.000] 26.1359 [0.000] 26.5789 [0.000] 27.5821 [0.000] 28.9615 [0.000] -[kpt 15 0 4] 62.4108 [0.000] 71.0382 [0.000] 96.7675 [0.000] 121.7394 [0.000] 132.0800 [0.000] +[kpt 15 0 0] -54.8988 [2.000] -54.8611 [2.000] -17.2820 [2.000] -17.0171 [2.000] -16.7720 [2.000] +[kpt 15 0 1] -16.6174 [2.000] -16.5892 [2.000] -16.5288 [2.000] 16.8160 [2.000] 18.3656 [2.000] +[kpt 15 0 2] 20.2838 [2.000] 21.2108 [2.000] 21.8485 [2.000] 22.7803 [2.000] 23.4600 [2.000] +[kpt 15 0 3] 24.0986 [2.000] 25.9415 [0.000] 26.3342 [0.000] 27.3916 [0.000] 28.4929 [0.000] +[kpt 15 0 4] 38.4397 [0.000] 43.4727 [0.000] 44.9174 [0.000] 46.5779 [0.000] 53.3832 [0.000] @@ -855,11 +857,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.214286 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.214286 0.357143 0.125000 -[kpt 16 0 0] -54.4893 [2.000] -54.4262 [2.000] -16.9696 [2.000] -16.7517 [2.000] -16.6759 [2.000] -[kpt 16 0 1] -16.4094 [2.000] -16.2257 [2.000] -16.1799 [2.000] 17.2799 [2.000] 19.7351 [2.000] -[kpt 16 0 2] 20.1747 [2.000] 20.8656 [2.000] 22.3582 [2.000] 22.8719 [2.000] 23.8987 [2.000] -[kpt 16 0 3] 25.2032 [0.000] 26.9174 [0.000] 27.3786 [0.000] 28.4592 [0.000] 33.5370 [0.000] -[kpt 16 0 4] 65.6077 [0.000] 87.5124 [0.000] 100.8897 [0.000] 111.5167 [0.000] 139.5048 [0.000] +[kpt 16 0 0] -54.8922 [2.000] -54.8227 [2.000] -17.3466 [2.000] -17.1132 [2.000] -17.0444 [2.000] +[kpt 16 0 1] -16.7758 [2.000] -16.5883 [2.000] -16.5366 [2.000] 17.2104 [2.000] 19.5263 [2.000] +[kpt 16 0 2] 19.8686 [2.000] 20.5477 [2.000] 22.1442 [2.000] 22.6425 [2.000] 23.4250 [2.000] +[kpt 16 0 3] 24.9749 [0.000] 26.4180 [0.000] 27.0046 [0.000] 28.2235 [0.000] 32.4901 [0.000] +[kpt 16 0 4] 35.0971 [0.000] 38.4444 [0.000] 41.2396 [0.000] 50.0957 [0.000] 55.6326 [0.000] @@ -867,11 +869,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.214286 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.214286 0.357143 0.375000 -[kpt 17 0 0] -54.4872 [2.000] -54.4606 [2.000] -16.9997 [2.000] -16.8810 [2.000] -16.4847 [2.000] -[kpt 17 0 1] -16.4214 [2.000] -16.2951 [2.000] -16.2271 [2.000] 17.9022 [2.000] 19.0669 [2.000] -[kpt 17 0 2] 20.4331 [2.000] 21.2431 [2.000] 21.9762 [2.000] 22.6598 [2.000] 23.7778 [2.000] -[kpt 17 0 3] 25.2607 [0.000] 27.1638 [0.000] 27.6513 [0.000] 28.2143 [0.000] 30.2228 [0.000] -[kpt 17 0 4] 61.6662 [0.000] 73.6788 [0.000] 97.3990 [0.000] 111.2200 [0.000] 176.9125 [0.000] +[kpt 17 0 0] -54.8719 [2.000] -54.8431 [2.000] -17.3531 [2.000] -17.2265 [2.000] -16.8361 [2.000] +[kpt 17 0 1] -16.7728 [2.000] -16.6435 [2.000] -16.5727 [2.000] 17.8011 [2.000] 18.8942 [2.000] +[kpt 17 0 2] 20.2010 [2.000] 20.9481 [2.000] 21.7010 [2.000] 22.3628 [2.000] 23.5196 [2.000] +[kpt 17 0 3] 24.8639 [0.000] 26.8999 [0.000] 27.2053 [0.000] 27.9403 [0.000] 29.3915 [0.000] +[kpt 17 0 4] 37.6916 [0.000] 40.8645 [0.000] 41.2078 [0.000] 49.4926 [0.000] 54.0384 [0.000] @@ -879,11 +881,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.214286 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.214286 0.500000 0.125000 -[kpt 18 0 0] -54.4903 [2.000] -54.4604 [2.000] -17.0001 [2.000] -16.9228 [2.000] -16.6883 [2.000] -[kpt 18 0 1] -16.6198 [2.000] -16.4241 [2.000] -16.3282 [2.000] 18.8886 [2.000] 19.4331 [2.000] -[kpt 18 0 2] 20.0046 [2.000] 20.8570 [2.000] 22.2809 [2.000] 23.0836 [2.000] 23.7510 [2.000] -[kpt 18 0 3] 26.3819 [0.000] 27.7967 [0.000] 28.5191 [0.000] 30.5732 [0.000] 34.1224 [0.000] -[kpt 18 0 4] 50.1444 [0.000] 77.1468 [0.000] 90.2434 [0.000] 111.0179 [0.000] 149.6167 [0.000] +[kpt 18 0 0] -54.8536 [2.000] -54.8163 [2.000] -17.3451 [2.000] -17.2684 [2.000] -17.0296 [2.000] +[kpt 18 0 1] -16.9553 [2.000] -16.7556 [2.000] -16.6545 [2.000] 18.7306 [2.000] 19.2385 [2.000] +[kpt 18 0 2] 19.7709 [2.000] 20.5396 [2.000] 22.0000 [2.000] 22.6695 [2.000] 23.4024 [2.000] +[kpt 18 0 3] 26.1659 [0.000] 27.5318 [0.000] 28.1858 [0.000] 29.9971 [0.000] 32.8981 [0.000] +[kpt 18 0 4] 34.3163 [0.000] 36.0402 [0.000] 38.5564 [0.000] 52.3144 [0.000] 55.8487 [0.000] @@ -891,11 +893,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.214286 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.214286 0.500000 0.375000 -[kpt 19 0 0] -54.5008 [2.000] -54.4890 [2.000] -17.0978 [2.000] -17.0577 [2.000] -16.6686 [2.000] -[kpt 19 0 1] -16.5765 [2.000] -16.3819 [2.000] -16.2797 [2.000] 18.6976 [2.000] 19.1573 [2.000] -[kpt 19 0 2] 20.5701 [2.000] 21.6926 [2.000] 21.9221 [2.000] 22.9285 [2.000] 23.9823 [2.000] -[kpt 19 0 3] 25.2729 [0.000] 27.6824 [0.000] 29.0379 [0.000] 31.2314 [0.000] 34.0325 [0.000] -[kpt 19 0 4] 48.1860 [0.000] 74.7376 [0.000] 96.4549 [0.000] 114.1004 [0.000] 185.4729 [0.000] +[kpt 19 0 0] -54.8427 [2.000] -54.8272 [2.000] -17.4356 [2.000] -17.3866 [2.000] -16.9868 [2.000] +[kpt 19 0 1] -16.8950 [2.000] -16.6983 [2.000] -16.5927 [2.000] 18.5608 [2.000] 18.9931 [2.000] +[kpt 19 0 2] 20.3715 [2.000] 21.3612 [2.000] 21.5103 [2.000] 22.2734 [2.000] 23.6248 [2.000] +[kpt 19 0 3] 25.0141 [0.000] 27.3626 [0.000] 28.8222 [0.000] 30.2854 [0.000] 31.1561 [0.000] +[kpt 19 0 4] 35.0706 [0.000] 36.9802 [0.000] 41.2360 [0.000] 51.0174 [0.000] 54.7329 [0.000] @@ -903,11 +905,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.214286 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.214286 -0.357143 0.125000 -[kpt 20 0 0] -54.5214 [2.000] -54.5011 [2.000] -17.0784 [2.000] -16.9251 [2.000] -16.7757 [2.000] -[kpt 20 0 1] -16.6164 [2.000] -16.5123 [2.000] -16.4118 [2.000] 18.8111 [2.000] 19.7217 [2.000] -[kpt 20 0 2] 19.8039 [2.000] 21.0762 [2.000] 22.1479 [2.000] 23.2390 [2.000] 24.3087 [2.000] -[kpt 20 0 3] 27.2712 [0.000] 27.7080 [0.000] 28.4069 [0.000] 31.5387 [0.000] 32.7787 [0.000] -[kpt 20 0 4] 44.3129 [0.000] 57.4936 [0.000] 82.1277 [0.000] 93.5114 [0.000] 118.0794 [0.000] +[kpt 20 0 0] -54.8410 [2.000] -54.8177 [2.000] -17.3965 [2.000] -17.2406 [2.000] -17.0787 [2.000] +[kpt 20 0 1] -16.9215 [2.000] -16.8123 [2.000] -16.7063 [2.000] 18.6771 [2.000] 19.5587 [2.000] +[kpt 20 0 2] 19.5925 [2.000] 20.7343 [2.000] 21.9452 [2.000] 22.6343 [2.000] 23.8902 [2.000] +[kpt 20 0 3] 27.0273 [0.000] 27.4702 [0.000] 28.1828 [0.000] 30.7693 [0.000] 31.4549 [0.000] +[kpt 20 0 4] 34.8369 [0.000] 35.9604 [0.000] 39.7648 [0.000] 50.3218 [0.000] 57.0093 [0.000] @@ -915,11 +917,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.214286 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.214286 -0.357143 0.375000 -[kpt 21 0 0] -54.5341 [2.000] -54.5263 [2.000] -17.1509 [2.000] -17.0978 [2.000] -16.7640 [2.000] -[kpt 21 0 1] -16.6428 [2.000] -16.3985 [2.000] -16.3239 [2.000] 18.6561 [2.000] 19.4162 [2.000] -[kpt 21 0 2] 20.4243 [2.000] 21.3246 [2.000] 21.8511 [2.000] 23.3735 [2.000] 24.8812 [0.506] -[kpt 21 0 3] 25.5081 [0.000] 27.7704 [0.000] 28.6169 [0.000] 32.9011 [0.000] 34.9877 [0.000] -[kpt 21 0 4] 41.6940 [0.000] 63.6533 [0.000] 74.4849 [0.000] 96.9729 [0.000] 121.6884 [0.000] +[kpt 21 0 0] -54.8342 [2.000] -54.8245 [2.000] -17.4637 [2.000] -17.4047 [2.000] -17.0520 [2.000] +[kpt 21 0 1] -16.9287 [2.000] -16.6841 [2.000] -16.6064 [2.000] 18.5340 [2.000] 19.2596 [2.000] +[kpt 21 0 2] 20.2439 [2.000] 21.0592 [2.000] 21.4846 [2.000] 22.6207 [2.000] 24.2478 [1.451] +[kpt 21 0 3] 25.2535 [0.000] 27.5466 [0.000] 28.3718 [0.000] 31.5173 [0.000] 32.1183 [0.000] +[kpt 21 0 4] 34.5090 [0.000] 35.6450 [0.000] 42.1142 [0.000] 49.4919 [0.000] 56.1923 [0.000] @@ -927,11 +929,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.214286 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.214286 -0.214286 0.125000 -[kpt 22 0 0] -54.5753 [2.000] -54.5291 [2.000] -17.0113 [2.000] -16.9494 [2.000] -16.7787 [2.000] -[kpt 22 0 1] -16.5919 [2.000] -16.4067 [2.000] -16.3199 [2.000] 18.2701 [2.000] 19.5703 [2.000] -[kpt 22 0 2] 20.3142 [2.000] 20.4736 [2.000] 22.2523 [2.000] 23.0318 [2.000] 23.4590 [2.000] -[kpt 22 0 3] 25.6357 [0.000] 27.8144 [0.000] 28.0214 [0.000] 29.2696 [0.000] 34.1119 [0.000] -[kpt 22 0 4] 53.9034 [0.000] 78.5314 [0.000] 103.3835 [0.000] 106.9716 [0.000] 159.1529 [0.000] +[kpt 22 0 0] -54.8720 [2.000] -54.8179 [2.000] -17.3076 [2.000] -17.2308 [2.000] -17.0667 [2.000] +[kpt 22 0 1] -16.8669 [2.000] -16.6776 [2.000] -16.5915 [2.000] 18.1414 [2.000] 19.3588 [2.000] +[kpt 22 0 2] 20.1121 [2.000] 20.1260 [2.000] 22.0232 [2.000] 22.8074 [2.000] 23.0681 [2.000] +[kpt 22 0 3] 25.4435 [0.000] 27.5290 [0.000] 27.5687 [0.000] 28.8855 [0.000] 33.2061 [0.000] +[kpt 22 0 4] 34.7049 [0.000] 37.5909 [0.000] 38.2444 [0.000] 51.7280 [0.000] 55.8731 [0.000] @@ -939,11 +941,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.214286 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.214286 -0.214286 0.375000 -[kpt 23 0 0] -54.5692 [2.000] -54.5501 [2.000] -17.1106 [2.000] -17.0498 [2.000] -16.6173 [2.000] -[kpt 23 0 1] -16.5799 [2.000] -16.4267 [2.000] -16.3137 [2.000] 18.4683 [2.000] 19.0251 [2.000] -[kpt 23 0 2] 20.7722 [2.000] 21.2892 [2.000] 22.2307 [2.000] 22.3171 [2.000] 23.4627 [2.000] -[kpt 23 0 3] 25.2788 [0.000] 27.4374 [0.000] 28.7600 [0.000] 29.4830 [0.000] 31.7683 [0.000] -[kpt 23 0 4] 62.0166 [0.000] 68.6365 [0.000] 77.2960 [0.000] 96.9866 [0.000] 131.4864 [0.000] +[kpt 23 0 0] -54.8562 [2.000] -54.8338 [2.000] -17.3974 [2.000] -17.3251 [2.000] -16.8859 [2.000] +[kpt 23 0 1] -16.8528 [2.000] -16.6920 [2.000] -16.5802 [2.000] 18.3366 [2.000] 18.8646 [2.000] +[kpt 23 0 2] 20.6130 [2.000] 20.8598 [2.000] 21.9353 [2.000] 21.9829 [2.000] 23.2677 [2.000] +[kpt 23 0 3] 24.9529 [0.000] 27.1426 [0.000] 28.4581 [0.000] 29.0290 [0.000] 29.9516 [0.000] +[kpt 23 0 4] 36.5358 [0.000] 38.8517 [0.000] 40.7192 [0.000] 50.9940 [0.000] 53.9261 [0.000] @@ -951,11 +953,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.214286 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.357143 0.357143 0.125000 -[kpt 24 0 0] -54.4665 [2.000] -54.4139 [2.000] -17.0139 [2.000] -16.8270 [2.000] -16.7422 [2.000] -[kpt 24 0 1] -16.4098 [2.000] -16.2236 [2.000] -16.1615 [2.000] 17.4844 [2.000] 18.7169 [2.000] -[kpt 24 0 2] 19.8521 [2.000] 21.5460 [2.000] 22.8917 [2.000] 23.3843 [2.000] 24.3040 [2.000] -[kpt 24 0 3] 27.1187 [0.000] 27.3348 [0.000] 27.3991 [0.000] 28.6914 [0.000] 33.9532 [0.000] -[kpt 24 0 4] 66.1967 [0.000] 85.7399 [0.000] 96.6732 [0.000] 107.8779 [0.000] 139.8718 [0.000] +[kpt 24 0 0] -54.8784 [2.000] -54.8192 [2.000] -17.3960 [2.000] -17.1972 [2.000] -17.1206 [2.000] +[kpt 24 0 1] -16.7910 [2.000] -16.5869 [2.000] -16.5344 [2.000] 17.3969 [2.000] 18.5751 [2.000] +[kpt 24 0 2] 19.5844 [2.000] 21.1010 [2.000] 22.6971 [2.000] 22.8020 [2.000] 23.4353 [2.000] +[kpt 24 0 3] 26.8346 [0.000] 26.8654 [0.000] 27.1639 [0.000] 28.4709 [0.000] 32.5775 [0.000] +[kpt 24 0 4] 34.7441 [0.000] 37.2195 [0.000] 42.7012 [0.000] 47.3618 [0.000] 57.3568 [0.000] @@ -963,11 +965,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.357143 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.357143 0.357143 0.375000 -[kpt 25 0 0] -54.4575 [2.000] -54.4359 [2.000] -17.0877 [2.000] -16.9892 [2.000] -16.4763 [2.000] -[kpt 25 0 1] -16.3449 [2.000] -16.2755 [2.000] -16.2431 [2.000] 17.6123 [2.000] 18.4918 [2.000] -[kpt 25 0 2] 20.1029 [2.000] 20.8944 [2.000] 23.9737 [2.000] 24.0318 [2.000] 25.2014 [0.000] -[kpt 25 0 3] 25.7960 [0.000] 27.5039 [0.000] 27.6560 [0.000] 28.1268 [0.000] 30.6743 [0.000] -[kpt 25 0 4] 54.1872 [0.000] 71.9303 [0.000] 97.2679 [0.000] 111.4694 [0.000] 172.6964 [0.000] +[kpt 25 0 0] -54.8611 [2.000] -54.8366 [2.000] -17.4626 [2.000] -17.3528 [2.000] -16.8417 [2.000] +[kpt 25 0 1] -16.7171 [2.000] -16.6360 [2.000] -16.6105 [2.000] 17.5240 [2.000] 18.3657 [2.000] +[kpt 25 0 2] 19.8732 [2.000] 20.6379 [2.000] 22.9921 [2.000] 23.7689 [2.000] 23.8218 [2.000] +[kpt 25 0 3] 25.5545 [0.000] 27.2714 [0.000] 27.2956 [0.000] 27.9016 [0.000] 29.4156 [0.000] +[kpt 25 0 4] 36.3569 [0.000] 38.7878 [0.000] 41.4329 [0.000] 48.5636 [0.000] 57.6959 [0.000] @@ -975,11 +977,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.357143 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.357143 0.500000 0.125000 -[kpt 26 0 0] -54.4723 [2.000] -54.4400 [2.000] -17.0726 [2.000] -16.9045 [2.000] -16.7009 [2.000] -[kpt 26 0 1] -16.5465 [2.000] -16.3568 [2.000] -16.2923 [2.000] 18.3512 [2.000] 19.0855 [2.000] -[kpt 26 0 2] 19.6818 [2.000] 21.3071 [2.000] 22.3583 [2.000] 23.8952 [2.000] 24.0508 [2.000] -[kpt 26 0 3] 27.2615 [0.000] 28.0516 [0.000] 28.5073 [0.000] 30.6534 [0.000] 34.1946 [0.000] -[kpt 26 0 4] 48.2779 [0.000] 77.6674 [0.000] 89.1075 [0.000] 108.8491 [0.000] 148.0344 [0.000] +[kpt 26 0 0] -54.8535 [2.000] -54.8163 [2.000] -17.4352 [2.000] -17.2651 [2.000] -17.0554 [2.000] +[kpt 26 0 1] -16.9038 [2.000] -16.7026 [2.000] -16.6378 [2.000] 18.2290 [2.000] 18.9466 [2.000] +[kpt 26 0 2] 19.4527 [2.000] 20.9030 [2.000] 22.1015 [2.000] 23.0612 [2.000] 23.5787 [2.000] +[kpt 26 0 3] 26.9667 [0.000] 27.7687 [0.000] 28.2033 [0.000] 29.8985 [0.000] 32.5528 [0.000] +[kpt 26 0 4] 34.1866 [0.000] 36.6459 [0.000] 38.5624 [0.000] 50.2616 [0.000] 61.1198 [0.000] @@ -987,11 +989,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.357143 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.357143 0.500000 0.375000 -[kpt 27 0 0] -54.4798 [2.000] -54.4673 [2.000] -17.1471 [2.000] -17.0791 [2.000] -16.5916 [2.000] -[kpt 27 0 1] -16.4762 [2.000] -16.3718 [2.000] -16.2679 [2.000] 18.1025 [2.000] 18.8939 [2.000] -[kpt 27 0 2] 20.1630 [2.000] 21.1723 [2.000] 22.4766 [2.000] 24.5613 [2.000] 25.1962 [0.000] -[kpt 27 0 3] 25.7939 [0.000] 27.7303 [0.000] 28.9828 [0.000] 31.2728 [0.000] 34.3457 [0.000] -[kpt 27 0 4] 46.3907 [0.000] 70.3811 [0.000] 95.0130 [0.000] 118.0873 [0.000] 176.6957 [0.000] +[kpt 27 0 0] -54.8426 [2.000] -54.8272 [2.000] -17.5063 [2.000] -17.4284 [2.000] -16.9303 [2.000] +[kpt 27 0 1] -16.8144 [2.000] -16.7080 [2.000] -16.5992 [2.000] 17.9971 [2.000] 18.7564 [2.000] +[kpt 27 0 2] 19.9788 [2.000] 20.9127 [2.000] 22.0136 [2.000] 23.3263 [2.000] 24.3293 [0.002] +[kpt 27 0 3] 25.4842 [0.000] 27.4535 [0.000] 28.7593 [0.000] 29.8542 [0.000] 30.7760 [0.000] +[kpt 27 0 4] 34.7620 [0.000] 36.3246 [0.000] 41.5199 [0.000] 50.4227 [0.000] 60.4390 [0.000] @@ -999,11 +1001,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.357143 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.357143 -0.357143 0.125000 -[kpt 28 0 0] -54.4822 [2.000] -54.4729 [2.000] -16.9880 [2.000] -16.8595 [2.000] -16.8400 [2.000] -[kpt 28 0 1] -16.5823 [2.000] -16.5343 [2.000] -16.4510 [2.000] 19.0865 [2.000] 19.9662 [2.000] -[kpt 28 0 2] 20.1511 [2.000] 21.0328 [2.000] 22.2538 [2.000] 22.6973 [2.000] 24.5480 [2.000] -[kpt 28 0 3] 27.4325 [0.000] 27.5149 [0.000] 27.9600 [0.000] 31.5605 [0.000] 31.9484 [0.000] -[kpt 28 0 4] 40.3598 [0.000] 61.3867 [0.000] 79.9365 [0.000] 92.8106 [0.000] 127.2976 [0.000] +[kpt 28 0 0] -54.8308 [2.000] -54.8217 [2.000] -17.3234 [2.000] -17.1900 [2.000] -17.1759 [2.000] +[kpt 28 0 1] -16.9182 [2.000] -16.8584 [2.000] -16.7746 [2.000] 18.9498 [2.000] 19.7937 [2.000] +[kpt 28 0 2] 19.9694 [2.000] 20.8100 [2.000] 21.9316 [2.000] 22.5053 [2.000] 24.2881 [0.090] +[kpt 28 0 3] 27.2132 [0.000] 27.2854 [0.000] 27.7568 [0.000] 30.9212 [0.000] 31.3052 [0.000] +[kpt 28 0 4] 34.8296 [0.000] 39.8829 [0.000] 42.4124 [0.000] 55.8392 [0.000] 62.4761 [0.000] @@ -1011,11 +1013,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.357143 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.357143 -0.357143 0.375000 -[kpt 29 0 0] -54.4911 [2.000] -54.4873 [2.000] -17.0613 [2.000] -17.0328 [2.000] -16.8359 [2.000] -[kpt 29 0 1] -16.7001 [2.000] -16.3374 [2.000] -16.3091 [2.000] 19.3380 [2.000] 19.7639 [2.000] -[kpt 29 0 2] 20.4495 [2.000] 20.7139 [2.000] 22.4602 [2.000] 22.8272 [2.000] 24.5453 [2.000] -[kpt 29 0 3] 25.3042 [0.000] 27.7957 [0.000] 28.1049 [0.000] 33.7522 [0.000] 34.5028 [0.000] -[kpt 29 0 4] 41.5043 [0.000] 66.1537 [0.000] 75.9375 [0.000] 101.6109 [0.000] 118.1599 [0.000] +[kpt 29 0 0] -54.8281 [2.000] -54.8243 [2.000] -17.3898 [2.000] -17.3630 [2.000] -17.1650 [2.000] +[kpt 29 0 1] -17.0260 [2.000] -16.6544 [2.000] -16.6235 [2.000] 19.1892 [2.000] 19.6252 [2.000] +[kpt 29 0 2] 20.2444 [2.000] 20.4939 [2.000] 22.0450 [2.000] 22.5994 [2.000] 24.3163 [0.006] +[kpt 29 0 3] 25.0917 [0.000] 27.5427 [0.000] 27.8825 [0.000] 32.9256 [0.000] 33.8202 [0.000] +[kpt 29 0 4] 36.1924 [0.000] 37.3727 [0.000] 44.7603 [0.000] 54.7871 [0.000] 58.8894 [0.000] @@ -1023,11 +1025,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.357143 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.500000 0.500000 0.125000 -[kpt 30 0 0] -54.5174 [2.000] -54.4802 [2.000] -17.1904 [2.000] -16.9954 [2.000] -16.7259 [2.000] -[kpt 30 0 1] -16.5137 [2.000] -16.3701 [2.000] -16.2528 [2.000] 17.8486 [2.000] 18.2525 [2.000] -[kpt 30 0 2] 19.5507 [2.000] 21.5599 [2.000] 22.5814 [2.000] 23.9615 [2.000] 25.2655 [0.000] -[kpt 30 0 3] 28.3000 [0.000] 28.6535 [0.000] 28.9887 [0.000] 31.7212 [0.000] 32.7637 [0.000] -[kpt 30 0 4] 41.5350 [0.000] 65.1912 [0.000] 93.5391 [0.000] 120.5406 [0.000] 145.5283 [0.000] +[kpt 30 0 0] -54.8534 [2.000] -54.8165 [2.000] -17.5263 [2.000] -17.3293 [2.000] -17.0460 [2.000] +[kpt 30 0 1] -16.8390 [2.000] -16.6783 [2.000] -16.5659 [2.000] 17.7488 [2.000] 18.1333 [2.000] +[kpt 30 0 2] 19.3554 [2.000] 21.1470 [2.000] 22.4076 [2.000] 23.4678 [2.000] 23.8940 [2.000] +[kpt 30 0 3] 28.0958 [0.000] 28.4473 [0.000] 28.7856 [0.000] 29.9554 [0.000] 31.0490 [0.000] +[kpt 30 0 4] 34.3522 [0.000] 36.3848 [0.000] 39.7463 [0.000] 46.4680 [0.000] 64.8047 [0.000] @@ -1035,64 +1037,64 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.500000 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.500000 0.500000 0.375000 -[kpt 31 0 0] -54.5107 [2.000] -54.4964 [2.000] -17.2413 [2.000] -17.1638 [2.000] -16.4946 [2.000] -[kpt 31 0 1] -16.4423 [2.000] -16.3525 [2.000] -16.3351 [2.000] 17.5120 [2.000] 18.2001 [2.000] -[kpt 31 0 2] 19.9696 [2.000] 20.5244 [2.000] 23.8493 [2.000] 25.3073 [0.000] 26.1152 [0.000] -[kpt 31 0 3] 28.6911 [0.000] 28.7856 [0.000] 28.8659 [0.000] 31.0959 [0.000] 33.6677 [0.000] -[kpt 31 0 4] 35.4618 [0.000] 66.5866 [0.000] 72.5304 [0.000] 99.3486 [0.000] 117.7323 [0.000] +[kpt 31 0 0] -54.8426 [2.000] -54.8273 [2.000] -17.5924 [2.000] -17.5030 [2.000] -16.8069 [2.000] +[kpt 31 0 1] -16.7604 [2.000] -16.6620 [2.000] -16.6470 [2.000] 17.4272 [2.000] 18.0966 [2.000] +[kpt 31 0 2] 19.7866 [2.000] 20.2953 [2.000] 23.6647 [2.000] 23.9011 [2.000] 25.5336 [0.000] +[kpt 31 0 3] 25.8941 [0.000] 28.4875 [0.000] 28.6062 [0.000] 28.6626 [0.000] 29.8142 [0.000] +[kpt 31 0 4] 34.3912 [0.000] 34.8849 [0.000] 42.5220 [0.000] 48.7506 [0.000] 64.9964 [0.000] Total charge in supercell = 30.00000000 - quench: [md: 0/100 scf: 0/100 step time: 1.30 scf time: 1.35 secs RMS[dV]: 5.69e-03 ] + quench: [md: 0/100 scf: 0/100 step time: 2.08 scf time: 2.15 secs RMS[dV]: ******** ] -average potential = -7.65e-16 -Davidson converged in 5 steps -Davidson converged in 5 steps -Davidson converged in 5 steps -Davidson converged in 5 steps -Davidson converged in 5 steps +average potential = 2.25e-15 +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 4 steps +Davidson converged in 4 steps Davidson converged in 4 steps Davidson converged in 4 steps Davidson converged in 4 steps -FERMI ENERGY = 24.20463634 eV -@@ EIGENVALUE SUM = -4.628065 Ha +FERMI ENERGY = 23.97052794 eV +@@ EIGENVALUE SUM = -5.057266 Ha @@ ION_ION = -139.642908 Ha -@@ ELECTROSTATIC = -20.890986 Ha -@@ VXC = -22.620727 Ha -@@ EXC = -17.330488 Ha -@@ TOTAL ENERGY = -159.871721 Ha -@@ estimated error = 8.07e-04 Ha +@@ ELECTROSTATIC = -20.422582 Ha +@@ VXC = -22.511396 Ha +@@ EXC = -17.245885 Ha +@@ TOTAL ENERGY = -159.857245 Ha +@@ estimated error = 1.18e-02 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 1/100 step time: 1.73 scf time: 3.08 secs RMS[dV]: 4.87e-03 ] + quench: [md: 0/100 scf: 1/100 step time: 2.17 scf time: 4.33 secs RMS[dV]: 1.99e-02 ] -average potential = -7.40e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps +average potential = 1.32e-15 +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps -FERMI ENERGY = 23.91297722 eV -@@ EIGENVALUE SUM = -5.187820 Ha +FERMI ENERGY = 23.83509074 eV +@@ EIGENVALUE SUM = -5.374975 Ha @@ ION_ION = -139.642908 Ha -@@ ELECTROSTATIC = -20.282158 Ha -@@ VXC = -22.480914 Ha -@@ EXC = -17.222520 Ha -@@ TOTAL ENERGY = -159.854493 Ha -@@ estimated error = 5.68e-02 Ha +@@ ELECTROSTATIC = -20.081238 Ha +@@ VXC = -22.433732 Ha +@@ EXC = -17.186079 Ha +@@ TOTAL ENERGY = -159.851470 Ha +@@ estimated error = 2.09e-02 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 2/100 step time: 0.89 scf time: 3.97 secs RMS[dV]: 4.28e-02 ] + quench: [md: 0/100 scf: 2/100 step time: 1.35 scf time: 5.68 secs RMS[dV]: 2.60e-02 ] -average potential = -1.26e-15 +average potential = 2.63e-16 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -1102,20 +1104,20 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 23.67344031 eV -@@ EIGENVALUE SUM = -5.705941 Ha +FERMI ENERGY = 23.66526838 eV +@@ EIGENVALUE SUM = -5.709513 Ha @@ ION_ION = -139.642908 Ha -@@ ELECTROSTATIC = -19.730557 Ha -@@ VXC = -22.355858 Ha -@@ EXC = -17.126387 Ha -@@ TOTAL ENERGY = -159.849935 Ha -@@ estimated error = 1.39e-02 Ha +@@ ELECTROSTATIC = -19.726550 Ha +@@ VXC = -22.354355 Ha +@@ EXC = -17.125298 Ha +@@ TOTAL ENERGY = -159.849914 Ha +@@ estimated error = 5.97e-03 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 3/100 step time: 0.96 scf time: 4.93 secs RMS[dV]: 1.64e-02 ] + quench: [md: 0/100 scf: 3/100 step time: 1.72 scf time: 7.40 secs RMS[dV]: 1.07e-02 ] -average potential = -6.66e-16 -Davidson converged in 2 steps +average potential = -6.58e-16 +Davidson converged in 6 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -1124,19 +1126,19 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 23.71685326 eV -@@ EIGENVALUE SUM = -5.599267 Ha +FERMI ENERGY = 23.71318346 eV +@@ EIGENVALUE SUM = -5.609020 Ha @@ ION_ION = -139.642908 Ha -@@ ELECTROSTATIC = -19.842745 Ha -@@ VXC = -22.382380 Ha -@@ EXC = -17.147444 Ha -@@ TOTAL ENERGY = -159.849985 Ha -@@ estimated error = 3.98e-04 Ha +@@ ELECTROSTATIC = -19.832460 Ha +@@ VXC = -22.379627 Ha +@@ EXC = -17.145197 Ha +@@ TOTAL ENERGY = -159.849958 Ha +@@ estimated error = 2.44e-04 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 4/100 step time: 1.07 scf time: 6.00 secs RMS[dV]: 2.45e-03 ] + quench: [md: 0/100 scf: 4/100 step time: 1.93 scf time: 9.33 secs RMS[dV]: 1.81e-03 ] -average potential = -1.22e-15 +average potential = -1.97e-16 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -1146,25 +1148,25 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 23.68115466 eV -@@ EIGENVALUE SUM = -5.667085 Ha +FERMI ENERGY = 23.68229360 eV +@@ EIGENVALUE SUM = -5.664860 Ha @@ ION_ION = -139.642908 Ha -@@ ELECTROSTATIC = -19.771132 Ha -@@ VXC = -22.366395 Ha -@@ EXC = -17.135165 Ha -@@ TOTAL ENERGY = -159.849895 Ha -@@ estimated error = 2.19e-04 Ha +@@ ELECTROSTATIC = -19.773473 Ha +@@ VXC = -22.366906 Ha +@@ EXC = -17.135561 Ha +@@ TOTAL ENERGY = -159.849897 Ha +@@ estimated error = 1.84e-04 Ha Charge density mixing: Broyden WriteRestart: Output file given as /dev/null, no restart data written ... KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.071429 0.071429 0.125000 -[kpt 0 5 0] -56.2527 [2.000] -56.1491 [2.000] -18.6383 [2.000] -17.7212 [2.000] -17.6924 [2.000] -[kpt 0 5 1] -17.5981 [2.000] -17.5366 [2.000] -17.5311 [2.000] 14.2497 [2.000] 17.3205 [2.000] -[kpt 0 5 2] 21.6131 [2.000] 22.1822 [2.000] 22.2433 [2.000] 22.4801 [2.000] 22.9729 [2.000] -[kpt 0 5 3] 23.3347 [2.000] 23.9526 [0.000] 23.9873 [0.000] 27.0463 [0.000] 27.6144 [0.000] -[kpt 0 5 4] 34.1653 [0.000] 37.1224 [0.000] 40.1555 [0.000] 40.2420 [0.000] 43.0693 [0.000] +[kpt 0 5 0] -56.2490 [2.000] -56.1453 [2.000] -18.6359 [2.000] -17.7180 [2.000] -17.6892 [2.000] +[kpt 0 5 1] -17.5952 [2.000] -17.5337 [2.000] -17.5279 [2.000] 14.2497 [2.000] 17.3211 [2.000] +[kpt 0 5 2] 21.6142 [2.000] 22.1835 [2.000] 22.2444 [2.000] 22.4812 [2.000] 22.9743 [2.000] +[kpt 0 5 3] 23.3352 [2.000] 23.9538 [0.000] 23.9883 [0.000] 27.0477 [0.000] 27.6156 [0.000] +[kpt 0 5 4] 34.1661 [0.000] 37.1219 [0.000] 40.1560 [0.000] 40.2418 [0.000] 43.0706 [0.000] @@ -1172,11 +1174,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.071429 0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.071429 0.071429 0.375000 -[kpt 1 5 0] -56.2225 [2.000] -56.1796 [2.000] -18.3436 [2.000] -17.9106 [2.000] -17.6697 [2.000] -[kpt 1 5 1] -17.6455 [2.000] -17.5963 [2.000] -17.5787 [2.000] 15.5413 [2.000] 17.0297 [2.000] -[kpt 1 5 2] 21.2150 [2.000] 21.3030 [2.000] 21.7449 [2.000] 22.0058 [2.000] 22.3737 [2.000] -[kpt 1 5 3] 22.3805 [2.000] 25.3634 [0.000] 25.4265 [0.000] 26.6670 [0.000] 26.8304 [0.000] -[kpt 1 5 4] 36.7622 [0.000] 37.6545 [0.000] 38.6558 [0.000] 42.3307 [0.000] 42.5205 [0.000] +[kpt 1 5 0] -56.2188 [2.000] -56.1758 [2.000] -18.3411 [2.000] -17.9080 [2.000] -17.6665 [2.000] +[kpt 1 5 1] -17.6423 [2.000] -17.5931 [2.000] -17.5755 [2.000] 15.5414 [2.000] 17.0301 [2.000] +[kpt 1 5 2] 21.2156 [2.000] 21.3038 [2.000] 21.7461 [2.000] 22.0070 [2.000] 22.3750 [2.000] +[kpt 1 5 3] 22.3816 [2.000] 25.3648 [0.000] 25.4278 [0.000] 26.6685 [0.000] 26.8318 [0.000] +[kpt 1 5 4] 36.7637 [0.000] 37.6554 [0.000] 38.6565 [0.000] 42.3447 [0.000] 42.5249 [0.000] @@ -1184,11 +1186,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.071429 0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.071429 0.214286 0.125000 -[kpt 2 5 0] -56.2278 [2.000] -56.1377 [2.000] -18.5457 [2.000] -17.9285 [2.000] -17.8533 [2.000] -[kpt 2 5 1] -17.7423 [2.000] -17.5838 [2.000] -17.5757 [2.000] 15.3669 [2.000] 18.3028 [2.000] -[kpt 2 5 2] 20.7284 [2.000] 20.9705 [2.000] 22.1124 [2.000] 22.5472 [2.000] 23.0531 [2.000] -[kpt 2 5 3] 23.5490 [2.000] 23.9939 [0.000] 24.2644 [0.000] 27.3221 [0.000] 29.8602 [0.000] -[kpt 2 5 4] 34.0812 [0.000] 39.1935 [0.000] 40.1114 [0.000] 41.1541 [0.000] 41.7027 [0.000] +[kpt 2 5 0] -56.2240 [2.000] -56.1340 [2.000] -18.5432 [2.000] -17.9254 [2.000] -17.8502 [2.000] +[kpt 2 5 1] -17.7392 [2.000] -17.5808 [2.000] -17.5729 [2.000] 15.3669 [2.000] 18.3035 [2.000] +[kpt 2 5 2] 20.7294 [2.000] 20.9710 [2.000] 22.1135 [2.000] 22.5483 [2.000] 23.0542 [2.000] +[kpt 2 5 3] 23.5502 [2.000] 23.9951 [0.000] 24.2659 [0.000] 27.3236 [0.000] 29.8613 [0.000] +[kpt 2 5 4] 34.0820 [0.000] 39.1956 [0.000] 40.1142 [0.000] 41.1653 [0.000] 41.7042 [0.000] @@ -1196,11 +1198,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.071429 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.071429 0.214286 0.375000 -[kpt 3 5 0] -56.2015 [2.000] -56.1642 [2.000] -18.3411 [2.000] -18.0458 [2.000] -17.8261 [2.000] -[kpt 3 5 1] -17.7315 [2.000] -17.6655 [2.000] -17.6347 [2.000] 16.5047 [2.000] 18.0517 [2.000] -[kpt 3 5 2] 20.0823 [2.000] 20.8348 [2.000] 21.3260 [2.000] 22.2008 [2.000] 22.7733 [2.000] -[kpt 3 5 3] 23.2302 [2.000] 25.2122 [0.000] 25.6173 [0.000] 26.6225 [0.000] 27.6580 [0.000] -[kpt 3 5 4] 37.0544 [0.000] 38.6660 [0.000] 40.2599 [0.000] 41.6317 [0.000] 41.8446 [0.000] +[kpt 3 5 0] -56.1978 [2.000] -56.1605 [2.000] -18.3385 [2.000] -18.0431 [2.000] -17.8230 [2.000] +[kpt 3 5 1] -17.7285 [2.000] -17.6624 [2.000] -17.6315 [2.000] 16.5048 [2.000] 18.0520 [2.000] +[kpt 3 5 2] 20.0830 [2.000] 20.8358 [2.000] 21.3270 [2.000] 22.2019 [2.000] 22.7745 [2.000] +[kpt 3 5 3] 23.2315 [2.000] 25.2136 [0.000] 25.6186 [0.000] 26.6241 [0.000] 27.6593 [0.000] +[kpt 3 5 4] 37.0550 [0.000] 38.6671 [0.000] 40.2664 [0.000] 41.6372 [0.000] 41.8537 [0.000] @@ -1208,11 +1210,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.071429 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.071429 0.357143 0.125000 -[kpt 4 5 0] -56.1847 [2.000] -56.1224 [2.000] -18.4241 [2.000] -18.2358 [2.000] -18.1530 [2.000] -[kpt 4 5 1] -17.8792 [2.000] -17.6809 [2.000] -17.6496 [2.000] 17.1136 [2.000] 18.6042 [2.000] -[kpt 4 5 2] 19.4547 [2.000] 20.6438 [2.000] 21.8149 [2.000] 22.3301 [2.000] 22.8366 [2.000] -[kpt 4 5 3] 25.0181 [0.000] 25.8121 [0.000] 26.3220 [0.000] 27.6258 [0.000] 31.7251 [0.000] -[kpt 4 5 4] 34.1050 [0.000] 36.8050 [0.000] 38.3490 [0.000] 38.6333 [0.000] 41.8205 [0.000] +[kpt 4 5 0] -56.1809 [2.000] -56.1187 [2.000] -18.4215 [2.000] -18.2329 [2.000] -18.1500 [2.000] +[kpt 4 5 1] -17.8760 [2.000] -17.6782 [2.000] -17.6466 [2.000] 17.1138 [2.000] 18.6051 [2.000] +[kpt 4 5 2] 19.4551 [2.000] 20.6446 [2.000] 21.8157 [2.000] 22.3311 [2.000] 22.8374 [2.000] +[kpt 4 5 3] 25.0195 [0.000] 25.8137 [0.000] 26.3237 [0.000] 27.6274 [0.000] 31.7262 [0.000] +[kpt 4 5 4] 34.1058 [0.000] 36.8063 [0.000] 38.3513 [0.000] 38.6355 [0.000] 41.8235 [0.000] @@ -1220,11 +1222,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.071429 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.071429 0.357143 0.375000 -[kpt 5 5 0] -56.1665 [2.000] -56.1407 [2.000] -18.4613 [2.000] -18.3448 [2.000] -17.9444 [2.000] -[kpt 5 5 1] -17.8264 [2.000] -17.7480 [2.000] -17.6963 [2.000] 17.4455 [2.000] 18.3820 [2.000] -[kpt 5 5 2] 19.5853 [2.000] 20.4573 [2.000] 21.8677 [2.000] 22.5148 [2.000] 23.2095 [2.000] -[kpt 5 5 3] 24.5084 [0.000] 26.1985 [0.000] 26.4651 [0.000] 27.1407 [0.000] 28.6059 [0.000] -[kpt 5 5 4] 35.5985 [0.000] 38.3486 [0.000] 39.4667 [0.000] 40.8672 [0.000] 41.2229 [0.000] +[kpt 5 5 0] -56.1627 [2.000] -56.1370 [2.000] -18.4585 [2.000] -18.3419 [2.000] -17.9415 [2.000] +[kpt 5 5 1] -17.8233 [2.000] -17.7451 [2.000] -17.6933 [2.000] 17.4458 [2.000] 18.3824 [2.000] +[kpt 5 5 2] 19.5862 [2.000] 20.4582 [2.000] 21.8685 [2.000] 22.5156 [2.000] 23.2105 [2.000] +[kpt 5 5 3] 24.5096 [0.000] 26.1999 [0.000] 26.4667 [0.000] 27.1425 [0.000] 28.6070 [0.000] +[kpt 5 5 4] 35.5984 [0.000] 38.3491 [0.000] 39.4671 [0.000] 40.8684 [0.000] 41.2305 [0.000] @@ -1232,11 +1234,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.071429 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.071429 0.500000 0.125000 -[kpt 6 5 0] -56.1527 [2.000] -56.1178 [2.000] -18.5533 [2.000] -18.3717 [2.000] -18.1371 [2.000] -[kpt 6 5 1] -17.9509 [2.000] -17.7903 [2.000] -17.6984 [2.000] 17.6397 [2.000] 18.0493 [2.000] -[kpt 6 5 2] 19.0920 [2.000] 20.7405 [2.000] 21.7672 [2.000] 23.0376 [2.000] 23.1848 [2.000] -[kpt 6 5 3] 27.1627 [0.000] 27.5117 [0.000] 27.5882 [0.000] 29.0950 [0.000] 31.1312 [0.000] -[kpt 6 5 4] 33.3951 [0.000] 35.1747 [0.000] 35.9794 [0.000] 37.5892 [0.000] 38.1382 [0.000] +[kpt 6 5 0] -56.1490 [2.000] -56.1140 [2.000] -18.5503 [2.000] -18.3687 [2.000] -18.1345 [2.000] +[kpt 6 5 1] -17.9478 [2.000] -17.7877 [2.000] -17.6952 [2.000] 17.6402 [2.000] 18.0501 [2.000] +[kpt 6 5 2] 19.0925 [2.000] 20.7410 [2.000] 21.7680 [2.000] 23.0385 [2.000] 23.1854 [2.000] +[kpt 6 5 3] 27.1643 [0.000] 27.5135 [0.000] 27.5900 [0.000] 29.0966 [0.000] 31.1324 [0.000] +[kpt 6 5 4] 33.3962 [0.000] 35.1767 [0.000] 35.9811 [0.000] 37.5916 [0.000] 38.1385 [0.000] @@ -1244,11 +1246,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.071429 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.071429 0.500000 0.375000 -[kpt 7 5 0] -56.1425 [2.000] -56.1280 [2.000] -18.6176 [2.000] -18.5351 [2.000] -17.9499 [2.000] -[kpt 7 5 1] -17.8439 [2.000] -17.8171 [2.000] -17.7267 [2.000] 17.3454 [2.000] 18.0296 [2.000] -[kpt 7 5 2] 19.4551 [2.000] 20.0475 [2.000] 22.3700 [2.000] 23.8567 [0.000] 24.2473 [0.000] -[kpt 7 5 3] 25.2726 [0.000] 27.2708 [0.000] 27.8883 [0.000] 28.3301 [0.000] 29.6083 [0.000] -[kpt 7 5 4] 33.5983 [0.000] 34.4438 [0.000] 38.5453 [0.000] 39.4498 [0.000] 39.9676 [0.000] +[kpt 7 5 0] -56.1387 [2.000] -56.1243 [2.000] -18.6147 [2.000] -18.5322 [2.000] -17.9471 [2.000] +[kpt 7 5 1] -17.8409 [2.000] -17.8141 [2.000] -17.7238 [2.000] 17.3458 [2.000] 18.0301 [2.000] +[kpt 7 5 2] 19.4559 [2.000] 20.0485 [2.000] 22.3707 [2.000] 23.8575 [0.000] 24.2478 [0.000] +[kpt 7 5 3] 25.2736 [0.000] 27.2725 [0.000] 27.8900 [0.000] 28.3317 [0.000] 29.6096 [0.000] +[kpt 7 5 4] 33.5997 [0.000] 34.4449 [0.000] 38.5504 [0.000] 39.4523 [0.000] 39.9706 [0.000] @@ -1256,11 +1258,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.071429 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.071429 -0.357143 0.125000 -[kpt 8 5 0] -56.1651 [2.000] -56.1185 [2.000] -18.4879 [2.000] -18.3114 [2.000] -18.1832 [2.000] -[kpt 8 5 1] -17.9273 [2.000] -17.7413 [2.000] -17.6810 [2.000] 17.5515 [2.000] 18.2737 [2.000] -[kpt 8 5 2] 19.1647 [2.000] 20.6601 [2.000] 21.9186 [2.000] 22.6988 [2.000] 22.8872 [2.000] -[kpt 8 5 3] 26.2033 [0.000] 26.8904 [0.000] 27.1994 [0.000] 28.0764 [0.000] 32.1281 [0.000] -[kpt 8 5 4] 33.2837 [0.000] 36.0716 [0.000] 36.6606 [0.000] 37.9363 [0.000] 39.6563 [0.000] +[kpt 8 5 0] -56.1613 [2.000] -56.1148 [2.000] -18.4849 [2.000] -18.3084 [2.000] -18.1805 [2.000] +[kpt 8 5 1] -17.9242 [2.000] -17.7386 [2.000] -17.6779 [2.000] 17.5519 [2.000] 18.2745 [2.000] +[kpt 8 5 2] 19.1651 [2.000] 20.6608 [2.000] 21.9194 [2.000] 22.6997 [2.000] 22.8879 [2.000] +[kpt 8 5 3] 26.2049 [0.000] 26.8922 [0.000] 27.2009 [0.000] 28.0782 [0.000] 32.1291 [0.000] +[kpt 8 5 4] 33.2848 [0.000] 36.0725 [0.000] 36.6615 [0.000] 37.9364 [0.000] 39.6582 [0.000] @@ -1268,11 +1270,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.071429 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.071429 -0.357143 0.375000 -[kpt 9 5 0] -56.1515 [2.000] -56.1322 [2.000] -18.5572 [2.000] -18.4678 [2.000] -17.9480 [2.000] -[kpt 9 5 1] -17.8494 [2.000] -17.7868 [2.000] -17.7151 [2.000] 17.4293 [2.000] 18.1643 [2.000] -[kpt 9 5 2] 19.4957 [2.000] 20.2068 [2.000] 22.3625 [2.000] 23.2647 [2.000] 23.7116 [0.000] -[kpt 9 5 3] 24.8931 [0.000] 26.6388 [0.000] 27.5291 [0.000] 27.8055 [0.000] 29.0130 [0.000] -[kpt 9 5 4] 34.4344 [0.000] 36.2933 [0.000] 39.0018 [0.000] 39.7872 [0.000] 40.6191 [0.000] +[kpt 9 5 0] -56.1477 [2.000] -56.1284 [2.000] -18.5543 [2.000] -18.4649 [2.000] -17.9452 [2.000] +[kpt 9 5 1] -17.8463 [2.000] -17.7838 [2.000] -17.7122 [2.000] 17.4296 [2.000] 18.1648 [2.000] +[kpt 9 5 2] 19.4965 [2.000] 20.2077 [2.000] 22.3632 [2.000] 23.2656 [2.000] 23.7123 [0.001] +[kpt 9 5 3] 24.8943 [0.000] 26.6403 [0.000] 27.5308 [0.000] 27.8073 [0.000] 29.0142 [0.000] +[kpt 9 5 4] 34.4357 [0.000] 36.2947 [0.000] 39.0032 [0.000] 39.7915 [0.000] 40.6238 [0.000] @@ -1280,11 +1282,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.071429 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.071429 -0.214286 0.125000 -[kpt 10 5 0] -56.2069 [2.000] -56.1295 [2.000] -18.4705 [2.000] -18.0973 [2.000] -18.0091 [2.000] -[kpt 10 5 1] -17.8143 [2.000] -17.6277 [2.000] -17.6111 [2.000] 16.2788 [2.000] 18.7443 [2.000] -[kpt 10 5 2] 20.0906 [2.000] 20.5388 [2.000] 21.7042 [2.000] 22.4203 [2.000] 23.0258 [2.000] -[kpt 10 5 3] 24.1268 [0.000] 24.6730 [0.000] 25.2032 [0.000] 27.4715 [0.000] 31.0101 [0.000] -[kpt 10 5 4] 34.0600 [0.000] 38.5085 [0.000] 39.4713 [0.000] 40.1441 [0.000] 41.7669 [0.000] +[kpt 10 5 0] -56.2031 [2.000] -56.1257 [2.000] -18.4680 [2.000] -18.0943 [2.000] -18.0060 [2.000] +[kpt 10 5 1] -17.8112 [2.000] -17.6248 [2.000] -17.6081 [2.000] 16.2788 [2.000] 18.7451 [2.000] +[kpt 10 5 2] 20.0911 [2.000] 20.5397 [2.000] 21.7052 [2.000] 22.4212 [2.000] 23.0268 [2.000] +[kpt 10 5 3] 24.1281 [0.000] 24.6745 [0.000] 25.2048 [0.000] 27.4731 [0.000] 31.0112 [0.000] +[kpt 10 5 4] 34.0607 [0.000] 38.5100 [0.000] 39.4745 [0.000] 40.1481 [0.000] 41.7734 [0.000] @@ -1292,11 +1294,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.071429 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.071429 -0.214286 0.375000 -[kpt 11 5 0] -56.1843 [2.000] -56.1522 [2.000] -18.3774 [2.000] -18.1909 [2.000] -17.9095 [2.000] -[kpt 11 5 1] -17.7830 [2.000] -17.7059 [2.000] -17.6700 [2.000] 17.1281 [2.000] 18.4926 [2.000] -[kpt 11 5 2] 19.7199 [2.000] 20.6272 [2.000] 21.2833 [2.000] 22.1409 [2.000] 23.0857 [2.000] -[kpt 11 5 3] 23.9209 [0.000] 25.5624 [0.000] 25.8944 [0.000] 26.7036 [0.000] 28.1832 [0.000] -[kpt 11 5 4] 36.4535 [0.000] 39.2659 [0.000] 40.4522 [0.000] 41.1479 [0.000] 41.7247 [0.000] +[kpt 11 5 0] -56.1805 [2.000] -56.1485 [2.000] -18.3748 [2.000] -18.1881 [2.000] -17.9066 [2.000] +[kpt 11 5 1] -17.7800 [2.000] -17.7029 [2.000] -17.6669 [2.000] 17.1283 [2.000] 18.4930 [2.000] +[kpt 11 5 2] 19.7207 [2.000] 20.6281 [2.000] 21.2842 [2.000] 22.1419 [2.000] 23.0868 [2.000] +[kpt 11 5 3] 23.9222 [0.000] 25.5639 [0.000] 25.8958 [0.000] 26.7052 [0.000] 28.1844 [0.000] +[kpt 11 5 4] 36.4529 [0.000] 39.2662 [0.000] 40.4536 [0.000] 41.1495 [0.000] 41.7314 [0.000] @@ -1304,11 +1306,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.071429 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.071429 -0.071429 0.125000 -[kpt 12 5 0] -56.2439 [2.000] -56.1449 [2.000] -18.6058 [2.000] -17.7949 [2.000] -17.7356 [2.000] -[kpt 12 5 1] -17.6656 [2.000] -17.5509 [2.000] -17.5491 [2.000] 14.6429 [2.000] 17.6895 [2.000] -[kpt 12 5 2] 21.2264 [2.000] 21.8665 [2.000] 22.3360 [2.000] 22.5125 [2.000] 22.9206 [2.000] -[kpt 12 5 3] 23.2534 [2.000] 23.8246 [0.000] 23.9624 [0.000] 27.1655 [0.000] 28.5721 [0.000] -[kpt 12 5 4] 34.1506 [0.000] 37.9431 [0.000] 40.6187 [0.000] 40.6299 [0.000] 42.2803 [0.000] +[kpt 12 5 0] -56.2402 [2.000] -56.1412 [2.000] -18.6034 [2.000] -17.7917 [2.000] -17.7324 [2.000] +[kpt 12 5 1] -17.6625 [2.000] -17.5481 [2.000] -17.5459 [2.000] 14.6429 [2.000] 17.6901 [2.000] +[kpt 12 5 2] 21.2275 [2.000] 21.8672 [2.000] 22.3371 [2.000] 22.5138 [2.000] 22.9216 [2.000] +[kpt 12 5 3] 23.2548 [2.000] 23.8258 [0.000] 23.9635 [0.000] 27.1670 [0.000] 28.5733 [0.000] +[kpt 12 5 4] 34.1515 [0.000] 37.9437 [0.000] 40.6202 [0.000] 40.6326 [0.000] 42.2796 [0.000] @@ -1316,11 +1318,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.071429 -0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.071429 -0.071429 0.375000 -[kpt 13 5 0] -56.2151 [2.000] -56.1741 [2.000] -18.3386 [2.000] -17.9502 [2.000] -17.7305 [2.000] -[kpt 13 5 1] -17.6773 [2.000] -17.6283 [2.000] -17.5995 [2.000] 15.8960 [2.000] 17.4138 [2.000] -[kpt 13 5 2] 20.6914 [2.000] 21.1272 [2.000] 21.5567 [2.000] 22.2658 [2.000] 22.4139 [2.000] -[kpt 13 5 3] 22.6718 [2.000] 25.2600 [0.000] 25.4629 [0.000] 26.6497 [0.000] 27.1451 [0.000] -[kpt 13 5 4] 37.4902 [0.000] 37.5142 [0.000] 39.2440 [0.000] 42.3251 [0.000] 42.4721 [0.000] +[kpt 13 5 0] -56.2113 [2.000] -56.1703 [2.000] -18.3361 [2.000] -17.9475 [2.000] -17.7274 [2.000] +[kpt 13 5 1] -17.6741 [2.000] -17.6252 [2.000] -17.5964 [2.000] 15.8960 [2.000] 17.4142 [2.000] +[kpt 13 5 2] 20.6921 [2.000] 21.1281 [2.000] 21.5578 [2.000] 22.2670 [2.000] 22.4151 [2.000] +[kpt 13 5 3] 22.6731 [2.000] 25.2613 [0.000] 25.4643 [0.000] 26.6512 [0.000] 27.1465 [0.000] +[kpt 13 5 4] 37.4909 [0.000] 37.5161 [0.000] 39.2493 [0.000] 42.3242 [0.000] 42.3756 [0.000] @@ -1328,11 +1330,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.071429 -0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.214286 0.214286 0.125000 -[kpt 14 5 0] -56.2204 [2.000] -56.1347 [2.000] -18.5188 [2.000] -18.0071 [2.000] -17.8896 [2.000] -[kpt 14 5 1] -17.7823 [2.000] -17.5945 [2.000] -17.5803 [2.000] 15.6784 [2.000] 18.4358 [2.000] -[kpt 14 5 2] 20.6069 [2.000] 20.7474 [2.000] 21.8470 [2.000] 22.7748 [2.000] 22.9608 [2.000] -[kpt 14 5 3] 23.8785 [0.000] 24.1362 [0.000] 24.3623 [0.000] 27.4549 [0.000] 30.2670 [0.000] -[kpt 14 5 4] 34.0307 [0.000] 39.2115 [0.000] 39.5561 [0.000] 41.5767 [0.000] 41.5898 [0.000] +[kpt 14 5 0] -56.2167 [2.000] -56.1309 [2.000] -18.5164 [2.000] -18.0040 [2.000] -17.8866 [2.000] +[kpt 14 5 1] -17.7792 [2.000] -17.5918 [2.000] -17.5771 [2.000] 15.6784 [2.000] 18.4366 [2.000] +[kpt 14 5 2] 20.6075 [2.000] 20.7483 [2.000] 21.8481 [2.000] 22.7758 [2.000] 22.9618 [2.000] +[kpt 14 5 3] 23.8800 [0.000] 24.1374 [0.000] 24.3639 [0.000] 27.4564 [0.000] 30.2681 [0.000] +[kpt 14 5 4] 34.0315 [0.000] 39.2128 [0.000] 39.5570 [0.000] 41.5956 [0.000] 41.6015 [0.000] @@ -1340,11 +1342,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.214286 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.214286 0.214286 0.375000 -[kpt 15 5 0] -56.1954 [2.000] -56.1599 [2.000] -18.3517 [2.000] -18.0995 [2.000] -17.8694 [2.000] -[kpt 15 5 1] -17.7238 [2.000] -17.7004 [2.000] -17.6401 [2.000] 16.7207 [2.000] 18.2061 [2.000] -[kpt 15 5 2] 19.9200 [2.000] 20.7440 [2.000] 21.3540 [2.000] 22.2682 [2.000] 22.8860 [2.000] -[kpt 15 5 3] 23.4909 [2.000] 25.2651 [0.000] 25.6357 [0.000] 26.6719 [0.000] 27.7936 [0.000] -[kpt 15 5 4] 36.7521 [0.000] 39.0355 [0.000] 40.4168 [0.000] 41.3353 [0.000] 42.1122 [0.000] +[kpt 15 5 0] -56.1917 [2.000] -56.1561 [2.000] -18.3491 [2.000] -18.0967 [2.000] -17.8663 [2.000] +[kpt 15 5 1] -17.7206 [2.000] -17.6976 [2.000] -17.6369 [2.000] 16.7208 [2.000] 18.2065 [2.000] +[kpt 15 5 2] 19.9207 [2.000] 20.7450 [2.000] 21.3550 [2.000] 22.2693 [2.000] 22.8872 [2.000] +[kpt 15 5 3] 23.4922 [2.000] 25.2666 [0.000] 25.6369 [0.000] 26.6735 [0.000] 27.7949 [0.000] +[kpt 15 5 4] 36.7519 [0.000] 39.0354 [0.000] 40.4167 [0.000] 41.3373 [0.000] 42.1154 [0.000] @@ -1352,11 +1354,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.214286 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.214286 0.357143 0.125000 -[kpt 16 5 0] -56.1892 [2.000] -56.1237 [2.000] -18.4140 [2.000] -18.1874 [2.000] -18.1245 [2.000] -[kpt 16 5 1] -17.8733 [2.000] -17.6963 [2.000] -17.6535 [2.000] 17.1035 [2.000] 19.1886 [2.000] -[kpt 16 5 2] 19.5683 [2.000] 20.1525 [2.000] 21.6219 [2.000] 22.1264 [2.000] 22.8834 [2.000] -[kpt 16 5 3] 24.3222 [0.000] 25.7858 [0.000] 26.3050 [0.000] 27.4859 [0.000] 31.7730 [0.000] -[kpt 16 5 4] 34.3004 [0.000] 37.4043 [0.000] 37.9179 [0.000] 39.4817 [0.000] 41.8714 [0.000] +[kpt 16 5 0] -56.1855 [2.000] -56.1199 [2.000] -18.4115 [2.000] -18.1844 [2.000] -18.1215 [2.000] +[kpt 16 5 1] -17.8702 [2.000] -17.6931 [2.000] -17.6508 [2.000] 17.1036 [2.000] 19.1895 [2.000] +[kpt 16 5 2] 19.5687 [2.000] 20.1534 [2.000] 21.6228 [2.000] 22.1275 [2.000] 22.8842 [2.000] +[kpt 16 5 3] 24.3235 [0.000] 25.7874 [0.000] 26.3066 [0.000] 27.4875 [0.000] 31.7740 [0.000] +[kpt 16 5 4] 34.3013 [0.000] 37.4059 [0.000] 37.9197 [0.000] 39.4833 [0.000] 41.8949 [0.000] @@ -1364,11 +1366,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.214286 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.214286 0.357143 0.375000 -[kpt 17 5 0] -56.1701 [2.000] -56.1429 [2.000] -18.4168 [2.000] -18.2953 [2.000] -17.9318 [2.000] -[kpt 17 5 1] -17.8715 [2.000] -17.7483 [2.000] -17.6854 [2.000] 17.6494 [2.000] 18.6700 [2.000] -[kpt 17 5 2] 19.8262 [2.000] 20.5145 [2.000] 21.2290 [2.000] 21.8358 [2.000] 22.9488 [2.000] -[kpt 17 5 3] 24.2507 [0.000] 26.1796 [0.000] 26.5389 [0.000] 27.1932 [0.000] 28.6908 [0.000] -[kpt 17 5 4] 36.1815 [0.000] 38.6298 [0.000] 39.9503 [0.000] 40.6726 [0.000] 41.4589 [0.000] +[kpt 17 5 0] -56.1663 [2.000] -56.1392 [2.000] -18.4141 [2.000] -18.2924 [2.000] -17.9289 [2.000] +[kpt 17 5 1] -17.8685 [2.000] -17.7452 [2.000] -17.6825 [2.000] 17.6495 [2.000] 18.6703 [2.000] +[kpt 17 5 2] 19.8271 [2.000] 20.5155 [2.000] 21.2299 [2.000] 21.8367 [2.000] 22.9498 [2.000] +[kpt 17 5 3] 24.2519 [0.000] 26.1809 [0.000] 26.5405 [0.000] 27.1949 [0.000] 28.6920 [0.000] +[kpt 17 5 4] 36.1811 [0.000] 38.6302 [0.000] 39.9549 [0.000] 40.6735 [0.000] 41.4529 [0.000] @@ -1376,11 +1378,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.214286 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.214286 0.500000 0.125000 -[kpt 18 5 0] -56.1529 [2.000] -56.1177 [2.000] -18.4065 [2.000] -18.3351 [2.000] -18.1154 [2.000] -[kpt 18 5 1] -18.0423 [2.000] -17.8542 [2.000] -17.7648 [2.000] 18.4849 [2.000] 18.9530 [2.000] -[kpt 18 5 2] 19.4060 [2.000] 20.1513 [2.000] 21.4872 [2.000] 22.1473 [2.000] 22.8657 [2.000] -[kpt 18 5 3] 25.4557 [0.000] 26.8045 [0.000] 27.4879 [0.000] 29.3280 [0.000] 32.2530 [0.000] -[kpt 18 5 4] 33.6232 [0.000] 34.1130 [0.000] 37.4740 [0.000] 39.2520 [0.000] 39.9027 [0.000] +[kpt 18 5 0] -56.1491 [2.000] -56.1139 [2.000] -18.4035 [2.000] -18.3321 [2.000] -18.1127 [2.000] +[kpt 18 5 1] -18.0393 [2.000] -17.8511 [2.000] -17.7621 [2.000] 18.4853 [2.000] 18.9535 [2.000] +[kpt 18 5 2] 19.4067 [2.000] 20.1520 [2.000] 21.4880 [2.000] 22.1481 [2.000] 22.8668 [2.000] +[kpt 18 5 3] 25.4571 [0.000] 26.8059 [0.000] 27.4896 [0.000] 29.3297 [0.000] 32.2538 [0.000] +[kpt 18 5 4] 33.6242 [0.000] 34.1135 [0.000] 37.4759 [0.000] 39.2521 [0.000] 39.9054 [0.000] @@ -1388,11 +1390,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.214286 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.214286 0.500000 0.375000 -[kpt 19 5 0] -56.1426 [2.000] -56.1280 [2.000] -18.4933 [2.000] -18.4462 [2.000] -18.0725 [2.000] -[kpt 19 5 1] -17.9867 [2.000] -17.8028 [2.000] -17.7055 [2.000] 18.3012 [2.000] 18.7147 [2.000] -[kpt 19 5 2] 19.9159 [2.000] 20.9138 [2.000] 21.0197 [2.000] 21.8710 [2.000] 23.0793 [2.000] -[kpt 19 5 3] 24.3481 [0.000] 26.6168 [0.000] 28.0816 [0.000] 29.6016 [0.000] 30.4858 [0.000] -[kpt 19 5 4] 34.2663 [0.000] 35.7011 [0.000] 38.0596 [0.000] 39.1589 [0.000] 40.1953 [0.000] +[kpt 19 5 0] -56.1388 [2.000] -56.1242 [2.000] -18.4904 [2.000] -18.4433 [2.000] -18.0695 [2.000] +[kpt 19 5 1] -17.9837 [2.000] -17.7999 [2.000] -17.7027 [2.000] 18.3016 [2.000] 18.7151 [2.000] +[kpt 19 5 2] 19.9168 [2.000] 20.9148 [2.000] 21.0203 [2.000] 21.8718 [2.000] 23.0804 [2.000] +[kpt 19 5 3] 24.3492 [0.000] 26.6182 [0.000] 28.0834 [0.000] 29.6032 [0.000] 30.4868 [0.000] +[kpt 19 5 4] 34.2677 [0.000] 35.7040 [0.000] 38.0627 [0.000] 39.1630 [0.000] 40.1962 [0.000] @@ -1400,11 +1402,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.214286 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.214286 -0.357143 0.125000 -[kpt 20 5 0] -56.1411 [2.000] -56.1190 [2.000] -18.4544 [2.000] -18.3083 [2.000] -18.1598 [2.000] -[kpt 20 5 1] -18.0136 [2.000] -17.9089 [2.000] -17.8126 [2.000] 18.3851 [2.000] 19.1665 [2.000] -[kpt 20 5 2] 19.3043 [2.000] 20.3835 [2.000] 21.4048 [2.000] 22.1360 [2.000] 23.3248 [2.000] -[kpt 20 5 3] 26.2835 [0.000] 26.7379 [0.000] 27.4596 [0.000] 30.0650 [0.000] 30.8670 [0.000] -[kpt 20 5 4] 33.0281 [0.000] 35.2138 [0.000] 37.2978 [0.000] 39.1233 [0.000] 39.5930 [0.000] +[kpt 20 5 0] -56.1373 [2.000] -56.1152 [2.000] -18.4514 [2.000] -18.3053 [2.000] -18.1569 [2.000] +[kpt 20 5 1] -18.0108 [2.000] -17.9059 [2.000] -17.8098 [2.000] 18.3855 [2.000] 19.1673 [2.000] +[kpt 20 5 2] 19.3048 [2.000] 20.3840 [2.000] 21.4056 [2.000] 22.1368 [2.000] 23.3260 [2.000] +[kpt 20 5 3] 26.2851 [0.000] 26.7393 [0.000] 27.4613 [0.000] 30.0663 [0.000] 30.8681 [0.000] +[kpt 20 5 4] 33.0288 [0.000] 35.2148 [0.000] 37.2992 [0.000] 39.1244 [0.000] 39.5935 [0.000] @@ -1412,11 +1414,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.214286 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.214286 -0.357143 0.375000 -[kpt 21 5 0] -56.1346 [2.000] -56.1254 [2.000] -18.5194 [2.000] -18.4637 [2.000] -18.1336 [2.000] -[kpt 21 5 1] -18.0180 [2.000] -17.7907 [2.000] -17.7184 [2.000] 18.2513 [2.000] 18.9584 [2.000] -[kpt 21 5 2] 19.8026 [2.000] 20.6099 [2.000] 20.9916 [2.000] 22.2089 [2.000] 23.6787 [1.500] -[kpt 21 5 3] 24.5561 [0.000] 26.7792 [0.000] 27.6324 [0.000] 30.7163 [0.000] 31.3212 [0.000] -[kpt 21 5 4] 33.8362 [0.000] 34.7385 [0.000] 36.6034 [0.000] 38.7406 [0.000] 40.8349 [0.000] +[kpt 21 5 0] -56.1308 [2.000] -56.1217 [2.000] -18.5165 [2.000] -18.4608 [2.000] -18.1306 [2.000] +[kpt 21 5 1] -18.0149 [2.000] -17.7879 [2.000] -17.7156 [2.000] 18.2517 [2.000] 18.9588 [2.000] +[kpt 21 5 2] 19.8035 [2.000] 20.6105 [2.000] 20.9926 [2.000] 22.2097 [2.000] 23.6798 [1.499] +[kpt 21 5 3] 24.5573 [0.000] 26.7807 [0.000] 27.6340 [0.000] 30.7176 [0.000] 31.3222 [0.000] +[kpt 21 5 4] 33.8375 [0.000] 34.7400 [0.000] 36.6052 [0.000] 38.7428 [0.000] 40.8344 [0.000] @@ -1424,11 +1426,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.214286 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.214286 -0.214286 0.125000 -[kpt 22 5 0] -56.1702 [2.000] -56.1192 [2.000] -18.3752 [2.000] -18.2977 [2.000] -18.1483 [2.000] -[kpt 22 5 1] -17.9588 [2.000] -17.7802 [2.000] -17.7056 [2.000] 17.9960 [2.000] 19.0436 [2.000] -[kpt 22 5 2] 19.7027 [2.000] 19.7900 [2.000] 21.5006 [2.000] 22.3109 [2.000] 22.5207 [2.000] -[kpt 22 5 3] 24.7698 [0.000] 26.8283 [0.000] 26.8848 [0.000] 28.1814 [0.000] 32.5210 [0.000] -[kpt 22 5 4] 33.9224 [0.000] 35.7736 [0.000] 36.8621 [0.000] 39.3850 [0.000] 41.2498 [0.000] +[kpt 22 5 0] -56.1665 [2.000] -56.1154 [2.000] -18.3724 [2.000] -18.2946 [2.000] -18.1455 [2.000] +[kpt 22 5 1] -17.9558 [2.000] -17.7770 [2.000] -17.7029 [2.000] 17.9962 [2.000] 19.0441 [2.000] +[kpt 22 5 2] 19.7035 [2.000] 19.7909 [2.000] 21.5014 [2.000] 22.3120 [2.000] 22.5215 [2.000] +[kpt 22 5 3] 24.7712 [0.000] 26.8297 [0.000] 26.8864 [0.000] 28.1831 [0.000] 32.5221 [0.000] +[kpt 22 5 4] 33.9232 [0.000] 35.7751 [0.000] 36.8634 [0.000] 39.3860 [0.000] 41.2561 [0.000] @@ -1436,11 +1438,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.214286 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.214286 -0.214286 0.375000 -[kpt 23 5 0] -56.1553 [2.000] -56.1342 [2.000] -18.4579 [2.000] -18.3879 [2.000] -17.9777 [2.000] -[kpt 23 5 1] -17.9479 [2.000] -17.7948 [2.000] -17.6933 [2.000] 18.1383 [2.000] 18.5938 [2.000] -[kpt 23 5 2] 20.1329 [2.000] 20.5154 [2.000] 21.4514 [2.000] 21.5030 [2.000] 22.7202 [2.000] -[kpt 23 5 3] 24.3178 [0.000] 26.4124 [0.000] 27.7529 [0.000] 28.3124 [0.000] 29.2831 [0.000] -[kpt 23 5 4] 35.4736 [0.000] 37.1606 [0.000] 39.2318 [0.000] 40.0952 [0.000] 40.1924 [0.000] +[kpt 23 5 0] -56.1515 [2.000] -56.1304 [2.000] -18.4551 [2.000] -18.3850 [2.000] -17.9747 [2.000] +[kpt 23 5 1] -17.9450 [2.000] -17.7918 [2.000] -17.6905 [2.000] 18.1385 [2.000] 18.5942 [2.000] +[kpt 23 5 2] 20.1338 [2.000] 20.5164 [2.000] 21.4523 [2.000] 21.5038 [2.000] 22.7213 [2.000] +[kpt 23 5 3] 24.3189 [0.000] 26.4136 [0.000] 27.7547 [0.000] 28.3141 [0.000] 29.2840 [0.000] +[kpt 23 5 4] 35.4745 [0.000] 37.1606 [0.000] 39.2343 [0.000] 40.1007 [0.000] 40.1933 [0.000] @@ -1448,11 +1450,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.214286 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.357143 0.357143 0.125000 -[kpt 24 5 0] -56.1762 [2.000] -56.1204 [2.000] -18.4558 [2.000] -18.2683 [2.000] -18.1988 [2.000] -[kpt 24 5 1] -17.8879 [2.000] -17.7016 [2.000] -17.6457 [2.000] 17.2392 [2.000] 18.2701 [2.000] -[kpt 24 5 2] 19.2912 [2.000] 20.7292 [2.000] 22.1673 [2.000] 22.3577 [2.000] 22.9306 [2.000] -[kpt 24 5 3] 26.1268 [0.000] 26.1539 [0.000] 26.3807 [0.000] 27.7332 [0.000] 31.7798 [0.000] -[kpt 24 5 4] 33.8419 [0.000] 36.1928 [0.000] 38.0128 [0.000] 38.2196 [0.000] 40.5430 [0.000] +[kpt 24 5 0] -56.1725 [2.000] -56.1167 [2.000] -18.4530 [2.000] -18.2654 [2.000] -18.1960 [2.000] +[kpt 24 5 1] -17.8848 [2.000] -17.6990 [2.000] -17.6426 [2.000] 17.2396 [2.000] 18.2710 [2.000] +[kpt 24 5 2] 19.2916 [2.000] 20.7300 [2.000] 22.1682 [2.000] 22.3586 [2.000] 22.9313 [2.000] +[kpt 24 5 3] 26.1286 [0.000] 26.1553 [0.000] 26.3824 [0.000] 27.7349 [0.000] 31.7809 [0.000] +[kpt 24 5 4] 33.8428 [0.000] 36.1935 [0.000] 38.0157 [0.000] 38.2208 [0.000] 40.5448 [0.000] @@ -1460,11 +1462,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.357143 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.357143 0.357143 0.375000 -[kpt 25 5 0] -56.1599 [2.000] -56.1368 [2.000] -18.5184 [2.000] -18.4139 [2.000] -17.9388 [2.000] -[kpt 25 5 1] -17.8180 [2.000] -17.7471 [2.000] -17.7177 [2.000] 17.3278 [2.000] 18.1310 [2.000] -[kpt 25 5 2] 19.5167 [2.000] 20.2215 [2.000] 22.5923 [2.000] 23.1580 [2.000] 23.4061 [2.000] -[kpt 25 5 3] 24.8391 [0.000] 26.5454 [0.000] 26.5534 [0.000] 27.1611 [0.000] 28.6352 [0.000] -[kpt 25 5 4] 34.9928 [0.000] 37.3384 [0.000] 39.2818 [0.000] 40.8701 [0.000] 40.8747 [0.000] +[kpt 25 5 0] -56.1562 [2.000] -56.1330 [2.000] -18.5155 [2.000] -18.4110 [2.000] -17.9360 [2.000] +[kpt 25 5 1] -17.8148 [2.000] -17.7444 [2.000] -17.7145 [2.000] 17.3281 [2.000] 18.1314 [2.000] +[kpt 25 5 2] 19.5175 [2.000] 20.2224 [2.000] 22.5930 [2.000] 23.1590 [2.000] 23.4068 [2.000] +[kpt 25 5 3] 24.8403 [0.000] 26.5467 [0.000] 26.5553 [0.000] 27.1629 [0.000] 28.6364 [0.000] +[kpt 25 5 4] 34.9939 [0.000] 37.3395 [0.000] 39.2826 [0.000] 40.8742 [0.000] 40.8789 [0.000] @@ -1472,11 +1474,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.357143 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.357143 0.500000 0.125000 -[kpt 26 5 0] -56.1528 [2.000] -56.1177 [2.000] -18.4907 [2.000] -18.3312 [2.000] -18.1411 [2.000] -[kpt 26 5 1] -17.9942 [2.000] -17.8077 [2.000] -17.7459 [2.000] 17.9909 [2.000] 18.6090 [2.000] -[kpt 26 5 2] 19.1613 [2.000] 20.5364 [2.000] 21.5959 [2.000] 22.5725 [2.000] 23.0414 [2.000] -[kpt 26 5 3] 26.1947 [0.000] 27.0360 [0.000] 27.4932 [0.000] 29.2199 [0.000] 31.9189 [0.000] -[kpt 26 5 4] 33.3888 [0.000] 34.6532 [0.000] 36.6776 [0.000] 38.3860 [0.000] 39.3040 [0.000] +[kpt 26 5 0] -56.1491 [2.000] -56.1140 [2.000] -18.4878 [2.000] -18.3282 [2.000] -18.1385 [2.000] +[kpt 26 5 1] -17.9911 [2.000] -17.8048 [2.000] -17.7430 [2.000] 17.9913 [2.000] 18.6099 [2.000] +[kpt 26 5 2] 19.1618 [2.000] 20.5370 [2.000] 21.5967 [2.000] 22.5733 [2.000] 23.0424 [2.000] +[kpt 26 5 3] 26.1963 [0.000] 27.0374 [0.000] 27.4949 [0.000] 29.2216 [0.000] 31.9201 [0.000] +[kpt 26 5 4] 33.3898 [0.000] 34.6539 [0.000] 36.6787 [0.000] 38.3847 [0.000] 39.3075 [0.000] @@ -1484,11 +1486,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.357143 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.357143 0.500000 0.375000 -[kpt 27 5 0] -56.1425 [2.000] -56.1280 [2.000] -18.5591 [2.000] -18.4855 [2.000] -18.0205 [2.000] -[kpt 27 5 1] -17.9113 [2.000] -17.8119 [2.000] -17.7112 [2.000] 17.7520 [2.000] 18.4879 [2.000] -[kpt 27 5 2] 19.5749 [2.000] 20.4683 [2.000] 21.5457 [2.000] 22.9009 [2.000] 23.7773 [0.000] -[kpt 27 5 3] 24.7569 [0.000] 26.7010 [0.000] 28.0133 [0.000] 29.1452 [0.000] 30.1147 [0.000] -[kpt 27 5 4] 33.9034 [0.000] 35.3655 [0.000] 37.8502 [0.000] 39.8003 [0.000] 40.2154 [0.000] +[kpt 27 5 0] -56.1388 [2.000] -56.1242 [2.000] -18.5563 [2.000] -18.4826 [2.000] -18.0175 [2.000] +[kpt 27 5 1] -17.9083 [2.000] -17.8090 [2.000] -17.7084 [2.000] 17.7524 [2.000] 18.4883 [2.000] +[kpt 27 5 2] 19.5758 [2.000] 20.4693 [2.000] 21.5463 [2.000] 22.9016 [2.000] 23.7782 [0.000] +[kpt 27 5 3] 24.7582 [0.000] 26.7025 [0.000] 28.0151 [0.000] 29.1468 [0.000] 30.1159 [0.000] +[kpt 27 5 4] 33.9049 [0.000] 35.3676 [0.000] 37.8533 [0.000] 39.8041 [0.000] 40.2158 [0.000] @@ -1496,11 +1498,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.357143 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.357143 -0.357143 0.125000 -[kpt 28 5 0] -56.1314 [2.000] -56.1228 [2.000] -18.3881 [2.000] -18.2621 [2.000] -18.2488 [2.000] -[kpt 28 5 1] -18.0075 [2.000] -17.9566 [2.000] -17.8770 [2.000] 18.6158 [2.000] 19.4459 [2.000] -[kpt 28 5 2] 19.6235 [2.000] 20.2995 [2.000] 21.4482 [2.000] 21.6915 [2.000] 23.5211 [2.000] -[kpt 28 5 3] 26.4738 [0.000] 26.5486 [0.000] 27.0146 [0.000] 30.2287 [0.000] 30.2840 [0.000] -[kpt 28 5 4] 32.5015 [0.000] 37.1498 [0.000] 37.6233 [0.000] 39.0937 [0.000] 40.3435 [0.000] +[kpt 28 5 0] -56.1277 [2.000] -56.1190 [2.000] -18.3851 [2.000] -18.2591 [2.000] -18.2458 [2.000] +[kpt 28 5 1] -18.0044 [2.000] -17.9539 [2.000] -17.8744 [2.000] 18.6162 [2.000] 19.4466 [2.000] +[kpt 28 5 2] 19.6243 [2.000] 20.3000 [2.000] 21.4490 [2.000] 21.6923 [2.000] 23.5224 [2.000] +[kpt 28 5 3] 26.4754 [0.000] 26.5500 [0.000] 27.0163 [0.000] 30.2299 [0.000] 30.2848 [0.000] +[kpt 28 5 4] 32.5022 [0.000] 37.1505 [0.000] 37.6243 [0.000] 39.0879 [0.000] 40.3372 [0.000] @@ -1508,11 +1510,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.357143 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.357143 -0.357143 0.375000 -[kpt 29 5 0] -56.1289 [2.000] -56.1253 [2.000] -18.4529 [2.000] -18.4271 [2.000] -18.2384 [2.000] -[kpt 29 5 1] -18.1083 [2.000] -17.7637 [2.000] -17.7345 [2.000] 18.8733 [2.000] 19.2602 [2.000] -[kpt 29 5 2] 19.8133 [2.000] 20.1563 [2.000] 21.4442 [2.000] 21.6082 [2.000] 23.4970 [2.000] -[kpt 29 5 3] 24.4003 [0.000] 26.8140 [0.000] 27.1350 [0.000] 31.6415 [0.000] 31.9615 [0.000] -[kpt 29 5 4] 34.3041 [0.000] 35.0969 [0.000] 35.4355 [0.000] 37.3347 [0.000] 42.1518 [0.000] +[kpt 29 5 0] -56.1251 [2.000] -56.1215 [2.000] -18.4501 [2.000] -18.4242 [2.000] -18.2353 [2.000] +[kpt 29 5 1] -18.1052 [2.000] -17.7609 [2.000] -17.7317 [2.000] 18.8737 [2.000] 19.2607 [2.000] +[kpt 29 5 2] 19.8138 [2.000] 20.1570 [2.000] 21.4452 [2.000] 21.6092 [2.000] 23.4982 [2.000] +[kpt 29 5 3] 24.4015 [0.000] 26.8154 [0.000] 27.1366 [0.000] 31.6427 [0.000] 31.9625 [0.000] +[kpt 29 5 4] 34.3065 [0.000] 35.0983 [0.000] 35.4362 [0.000] 37.3352 [0.000] 42.1530 [0.000] @@ -1520,11 +1522,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.357143 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.500000 0.500000 0.125000 -[kpt 30 5 0] -56.1527 [2.000] -56.1178 [2.000] -18.5760 [2.000] -18.3914 [2.000] -18.1337 [2.000] -[kpt 30 5 1] -17.9333 [2.000] -17.7876 [2.000] -17.6756 [2.000] 17.5175 [2.000] 17.8447 [2.000] -[kpt 30 5 2] 19.0342 [2.000] 20.8019 [2.000] 21.8943 [2.000] 22.9725 [2.000] 23.4519 [2.000] -[kpt 30 5 3] 27.3384 [0.000] 27.7059 [0.000] 28.0496 [0.000] 29.2632 [0.000] 30.3946 [0.000] -[kpt 30 5 4] 33.4825 [0.000] 35.0933 [0.000] 36.2187 [0.000] 37.2879 [0.000] 37.3291 [0.000] +[kpt 30 5 0] -56.1489 [2.000] -56.1141 [2.000] -18.5730 [2.000] -18.3883 [2.000] -18.1311 [2.000] +[kpt 30 5 1] -17.9302 [2.000] -17.7850 [2.000] -17.6724 [2.000] 17.5179 [2.000] 17.8455 [2.000] +[kpt 30 5 2] 19.0348 [2.000] 20.8024 [2.000] 21.8952 [2.000] 22.9734 [2.000] 23.4525 [2.000] +[kpt 30 5 3] 27.3401 [0.000] 27.7078 [0.000] 28.0517 [0.000] 29.2648 [0.000] 30.3959 [0.000] +[kpt 30 5 4] 33.4841 [0.000] 35.0949 [0.000] 36.2227 [0.000] 37.2910 [0.000] 37.3317 [0.000] @@ -1532,22 +1534,22 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.500000 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.500000 0.500000 0.375000 -[kpt 31 5 0] -56.1425 [2.000] -56.1280 [2.000] -18.6397 [2.000] -18.5555 [2.000] -17.9078 [2.000] -[kpt 31 5 1] -17.8590 [2.000] -17.7719 [2.000] -17.7522 [2.000] 17.1990 [2.000] 17.8466 [2.000] -[kpt 31 5 2] 19.4107 [2.000] 19.8971 [2.000] 23.0590 [2.000] 23.4768 [2.000] 25.1576 [0.000] -[kpt 31 5 3] 25.2275 [0.000] 27.7630 [0.000] 27.8494 [0.000] 27.9320 [0.000] 29.1647 [0.000] -[kpt 31 5 4] 33.4944 [0.000] 33.9837 [0.000] 39.1913 [0.000] 39.3372 [0.000] 39.3525 [0.000] +[kpt 31 5 0] -56.1387 [2.000] -56.1243 [2.000] -18.6368 [2.000] -18.5525 [2.000] -17.9052 [2.000] +[kpt 31 5 1] -17.8558 [2.000] -17.7693 [2.000] -17.7491 [2.000] 17.1994 [2.000] 17.8471 [2.000] +[kpt 31 5 2] 19.4115 [2.000] 19.8981 [2.000] 23.0600 [2.000] 23.4773 [2.000] 25.1588 [0.000] +[kpt 31 5 3] 25.2276 [0.000] 27.7650 [0.000] 27.8510 [0.000] 27.9340 [0.000] 29.1659 [0.000] +[kpt 31 5 4] 33.4958 [0.000] 33.9849 [0.000] 39.2031 [0.000] 39.3401 [0.000] 39.3550 [0.000] Total charge in supercell = 30.00000000 - quench: [md: 0/100 scf: 5/100 step time: 0.95 scf time: 6.95 secs RMS[dV]: 2.00e-03 ] + quench: [md: 0/100 scf: 5/100 step time: 1.50 scf time: 10.84 secs RMS[dV]: 1.99e-03 ] -average potential = 1.62e-15 -Davidson converged in 4 steps +average potential = -1.12e-15 Davidson converged in 4 steps +Davidson converged in 5 steps Davidson converged in 4 steps Davidson converged in 4 steps Davidson converged in 4 steps @@ -1555,19 +1557,19 @@ Davidson converged in 4 steps Davidson converged in 4 steps Davidson converged in 4 steps -FERMI ENERGY = 23.68183592 eV -@@ EIGENVALUE SUM = -5.665594 Ha +FERMI ENERGY = 23.68202437 eV +@@ EIGENVALUE SUM = -5.665240 Ha @@ ION_ION = -139.642908 Ha -@@ ELECTROSTATIC = -19.772728 Ha -@@ VXC = -22.366898 Ha -@@ EXC = -17.135564 Ha -@@ TOTAL ENERGY = -159.849897 Ha -@@ estimated error = 4.71e-07 Ha +@@ ELECTROSTATIC = -19.773093 Ha +@@ VXC = -22.366877 Ha +@@ EXC = -17.135535 Ha +@@ TOTAL ENERGY = -159.849898 Ha +@@ estimated error = 7.16e-07 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 6/100 step time: 1.50 scf time: 8.45 secs RMS[dV]: 7.90e-05 ] + quench: [md: 0/100 scf: 6/100 step time: 2.67 scf time: 13.50 secs RMS[dV]: 1.15e-04 ] -average potential = 1.12e-15 +average potential = 3.45e-16 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -1577,19 +1579,19 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 23.68127028 eV -@@ EIGENVALUE SUM = -5.666340 Ha +FERMI ENERGY = 23.68123244 eV +@@ EIGENVALUE SUM = -5.666315 Ha @@ ION_ION = -139.642908 Ha -@@ ELECTROSTATIC = -19.771935 Ha -@@ VXC = -22.366742 Ha -@@ EXC = -17.135455 Ha -@@ TOTAL ENERGY = -159.849896 Ha -@@ estimated error = 2.37e-07 Ha +@@ ELECTROSTATIC = -19.771958 Ha +@@ VXC = -22.366725 Ha +@@ EXC = -17.135441 Ha +@@ TOTAL ENERGY = -159.849898 Ha +@@ estimated error = 2.91e-07 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 7/100 step time: 0.83 scf time: 9.28 secs RMS[dV]: 6.09e-05 ] + quench: [md: 0/100 scf: 7/100 step time: 1.39 scf time: 14.89 secs RMS[dV]: 8.30e-05 ] -average potential = -9.05e-16 +average potential = -2.35e-15 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps @@ -1599,69 +1601,69 @@ Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 23.68164880 eV -@@ EIGENVALUE SUM = -5.665554 Ha +FERMI ENERGY = 23.68150301 eV +@@ EIGENVALUE SUM = -5.665867 Ha @@ ION_ION = -139.642908 Ha -@@ ELECTROSTATIC = -19.772764 Ha -@@ VXC = -22.366949 Ha -@@ EXC = -17.135619 Ha -@@ TOTAL ENERGY = -159.849896 Ha -@@ estimated error = 3.05e-08 Ha +@@ ELECTROSTATIC = -19.772434 Ha +@@ VXC = -22.366853 Ha +@@ EXC = -17.135541 Ha +@@ TOTAL ENERGY = -159.849898 Ha +@@ estimated error = 2.85e-08 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 8/100 step time: 1.14 scf time: 10.42 secs RMS[dV]: 1.97e-05 ] + quench: [md: 0/100 scf: 8/100 step time: 1.78 scf time: 16.67 secs RMS[dV]: 2.37e-05 ] -average potential = -7.40e-16 +average potential = 2.71e-15 +Davidson converged in 3 steps +Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps +Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 23.68158513 eV -@@ EIGENVALUE SUM = -5.665704 Ha +FERMI ENERGY = 23.68161497 eV +@@ EIGENVALUE SUM = -5.665630 Ha @@ ION_ION = -139.642908 Ha -@@ ELECTROSTATIC = -19.772606 Ha -@@ VXC = -22.366913 Ha -@@ EXC = -17.135590 Ha -@@ TOTAL ENERGY = -159.849896 Ha -@@ estimated error = 1.86e-09 Ha +@@ ELECTROSTATIC = -19.772686 Ha +@@ VXC = -22.366931 Ha +@@ EXC = -17.135605 Ha +@@ TOTAL ENERGY = -159.849898 Ha +@@ estimated error = 4.71e-09 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 9/100 step time: 1.09 scf time: 11.51 secs RMS[dV]: 4.82e-06 ] + quench: [md: 0/100 scf: 9/100 step time: 2.04 scf time: 18.70 secs RMS[dV]: 9.12e-06 ] -average potential = -2.55e-16 -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps +average potential = 1.27e-15 +Davidson converged in 2 steps Davidson converged in 3 steps +Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps -Davidson converged in 4 steps -Davidson converged in 4 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps -FERMI ENERGY = 23.68158829 eV -@@ EIGENVALUE SUM = -5.665694 Ha +FERMI ENERGY = 23.68159524 eV +@@ EIGENVALUE SUM = -5.665662 Ha @@ ION_ION = -139.642908 Ha -@@ ELECTROSTATIC = -19.772617 Ha -@@ VXC = -22.366919 Ha -@@ EXC = -17.135595 Ha -@@ TOTAL ENERGY = -159.849896 Ha -@@ estimated error = 1.90e-10 Ha +@@ ELECTROSTATIC = -19.772652 Ha +@@ VXC = -22.366925 Ha +@@ EXC = -17.135600 Ha +@@ TOTAL ENERGY = -159.849898 Ha +@@ estimated error = 3.25e-10 Ha Charge density mixing: Broyden WriteRestart: Output file given as /dev/null, no restart data written ... KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.071429 0.071429 0.125000 -[kpt 0 10 0] -56.2502 [2.000] -56.1466 [2.000] -18.6355 [2.000] -17.7198 [2.000] -17.6910 [2.000] -[kpt 0 10 1] -17.5960 [2.000] -17.5344 [2.000] -17.5298 [2.000] 14.2495 [2.000] 17.3201 [2.000] +[kpt 0 10 0] -56.2501 [2.000] -56.1465 [2.000] -18.6355 [2.000] -17.7197 [2.000] -17.6910 [2.000] +[kpt 0 10 1] -17.5960 [2.000] -17.5344 [2.000] -17.5297 [2.000] 14.2495 [2.000] 17.3201 [2.000] [kpt 0 10 2] 21.6135 [2.000] 22.1823 [2.000] 22.2441 [2.000] 22.4804 [2.000] 22.9729 [2.000] [kpt 0 10 3] 23.3352 [2.000] 23.9539 [0.000] 23.9885 [0.000] 27.0480 [0.000] 27.6159 [0.000] -[kpt 0 10 4] 34.1667 [0.000] 37.1210 [0.000] 40.1536 [0.000] 40.2404 [0.000] 43.0673 [0.000] +[kpt 0 10 4] 34.1668 [0.000] 37.1210 [0.000] 40.1537 [0.000] 40.2404 [0.000] 43.0675 [0.000] @@ -1669,11 +1671,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.071429 0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.071429 0.071429 0.375000 -[kpt 1 10 0] -56.2200 [2.000] -56.1771 [2.000] -18.3408 [2.000] -17.9078 [2.000] -17.6683 [2.000] +[kpt 1 10 0] -56.2199 [2.000] -56.1770 [2.000] -18.3407 [2.000] -17.9077 [2.000] -17.6683 [2.000] [kpt 1 10 1] -17.6441 [2.000] -17.5948 [2.000] -17.5773 [2.000] 15.5410 [2.000] 17.0292 [2.000] [kpt 1 10 2] 21.2158 [2.000] 21.3040 [2.000] 21.7451 [2.000] 22.0060 [2.000] 22.3738 [2.000] [kpt 1 10 3] 22.3808 [2.000] 25.3646 [0.000] 25.4277 [0.000] 26.6684 [0.000] 26.8319 [0.000] -[kpt 1 10 4] 36.7603 [0.000] 37.6543 [0.000] 38.6546 [0.000] 42.3291 [0.000] 42.5090 [0.000] +[kpt 1 10 4] 36.7604 [0.000] 37.6544 [0.000] 38.6547 [0.000] 42.3278 [0.000] 42.5159 [0.000] @@ -1681,11 +1683,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.071429 0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.071429 0.214286 0.125000 -[kpt 2 10 0] -56.2253 [2.000] -56.1352 [2.000] -18.5429 [2.000] -17.9271 [2.000] -17.8519 [2.000] -[kpt 2 10 1] -17.7408 [2.000] -17.5821 [2.000] -17.5733 [2.000] 15.3668 [2.000] 18.3025 [2.000] -[kpt 2 10 2] 20.7286 [2.000] 20.9713 [2.000] 22.1131 [2.000] 22.5477 [2.000] 23.0537 [2.000] -[kpt 2 10 3] 23.5496 [2.000] 23.9946 [0.000] 24.2648 [0.000] 27.3238 [0.000] 29.8616 [0.000] -[kpt 2 10 4] 34.0823 [0.000] 39.1920 [0.000] 40.1109 [0.000] 41.1514 [0.000] 41.7022 [0.000] +[kpt 2 10 0] -56.2252 [2.000] -56.1351 [2.000] -18.5428 [2.000] -17.9271 [2.000] -17.8518 [2.000] +[kpt 2 10 1] -17.7408 [2.000] -17.5820 [2.000] -17.5733 [2.000] 15.3668 [2.000] 18.3025 [2.000] +[kpt 2 10 2] 20.7286 [2.000] 20.9713 [2.000] 22.1131 [2.000] 22.5478 [2.000] 23.0537 [2.000] +[kpt 2 10 3] 23.5496 [2.000] 23.9946 [0.000] 24.2648 [0.000] 27.3238 [0.000] 29.8617 [0.000] +[kpt 2 10 4] 34.0824 [0.000] 39.1920 [0.000] 40.1110 [0.000] 41.1514 [0.000] 41.7021 [0.000] @@ -1693,11 +1695,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.071429 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.071429 0.214286 0.375000 -[kpt 3 10 0] -56.1990 [2.000] -56.1617 [2.000] -18.3384 [2.000] -18.0436 [2.000] -17.8245 [2.000] -[kpt 3 10 1] -17.7299 [2.000] -17.6637 [2.000] -17.6333 [2.000] 16.5046 [2.000] 18.0514 [2.000] +[kpt 3 10 0] -56.1989 [2.000] -56.1616 [2.000] -18.3384 [2.000] -18.0436 [2.000] -17.8245 [2.000] +[kpt 3 10 1] -17.7299 [2.000] -17.6636 [2.000] -17.6333 [2.000] 16.5046 [2.000] 18.0514 [2.000] [kpt 3 10 2] 20.0829 [2.000] 20.8350 [2.000] 21.3267 [2.000] 22.2011 [2.000] 22.7738 [2.000] -[kpt 3 10 3] 23.2306 [2.000] 25.2131 [0.000] 25.6185 [0.000] 26.6238 [0.000] 27.6596 [0.000] -[kpt 3 10 4] 37.0546 [0.000] 38.6654 [0.000] 40.2593 [0.000] 41.6302 [0.000] 41.8434 [0.000] +[kpt 3 10 3] 23.2306 [2.000] 25.2131 [0.000] 25.6186 [0.000] 26.6238 [0.000] 27.6596 [0.000] +[kpt 3 10 4] 37.0547 [0.000] 38.6655 [0.000] 40.2602 [0.000] 41.6317 [0.000] 41.8468 [0.000] @@ -1705,11 +1707,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.071429 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.071429 0.357143 0.125000 -[kpt 4 10 0] -56.1822 [2.000] -56.1199 [2.000] -18.4219 [2.000] -18.2341 [2.000] -18.1515 [2.000] -[kpt 4 10 1] -17.8778 [2.000] -17.6784 [2.000] -17.6480 [2.000] 17.1136 [2.000] 18.6040 [2.000] +[kpt 4 10 0] -56.1821 [2.000] -56.1198 [2.000] -18.4219 [2.000] -18.2340 [2.000] -18.1515 [2.000] +[kpt 4 10 1] -17.8777 [2.000] -17.6784 [2.000] -17.6479 [2.000] 17.1136 [2.000] 18.6040 [2.000] [kpt 4 10 2] 19.4556 [2.000] 20.6439 [2.000] 21.8156 [2.000] 22.3311 [2.000] 22.8373 [2.000] -[kpt 4 10 3] 25.0188 [0.000] 25.8124 [0.000] 26.3226 [0.000] 27.6272 [0.000] 31.7262 [0.000] -[kpt 4 10 4] 34.1055 [0.000] 36.8054 [0.000] 38.3489 [0.000] 38.6328 [0.000] 41.8198 [0.000] +[kpt 4 10 3] 25.0188 [0.000] 25.8124 [0.000] 26.3226 [0.000] 27.6273 [0.000] 31.7262 [0.000] +[kpt 4 10 4] 34.1055 [0.000] 36.8054 [0.000] 38.3489 [0.000] 38.6330 [0.000] 41.8200 [0.000] @@ -1717,11 +1719,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.071429 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.071429 0.357143 0.375000 -[kpt 5 10 0] -56.1640 [2.000] -56.1382 [2.000] -18.4594 [2.000] -18.3431 [2.000] -17.9422 [2.000] -[kpt 5 10 1] -17.8248 [2.000] -17.7462 [2.000] -17.6945 [2.000] 17.4458 [2.000] 18.3823 [2.000] -[kpt 5 10 2] 19.5855 [2.000] 20.4573 [2.000] 21.8681 [2.000] 22.5152 [2.000] 23.2104 [2.000] -[kpt 5 10 3] 24.5093 [0.000] 26.1997 [0.000] 26.4656 [0.000] 27.1414 [0.000] 28.6073 [0.000] -[kpt 5 10 4] 35.5983 [0.000] 38.3483 [0.000] 39.4660 [0.000] 40.8655 [0.000] 41.2201 [0.000] +[kpt 5 10 0] -56.1639 [2.000] -56.1381 [2.000] -18.4593 [2.000] -18.3431 [2.000] -17.9422 [2.000] +[kpt 5 10 1] -17.8247 [2.000] -17.7462 [2.000] -17.6944 [2.000] 17.4458 [2.000] 18.3823 [2.000] +[kpt 5 10 2] 19.5855 [2.000] 20.4573 [2.000] 21.8682 [2.000] 22.5152 [2.000] 23.2104 [2.000] +[kpt 5 10 3] 24.5093 [0.000] 26.1998 [0.000] 26.4656 [0.000] 27.1414 [0.000] 28.6073 [0.000] +[kpt 5 10 4] 35.5983 [0.000] 38.3483 [0.000] 39.4660 [0.000] 40.8655 [0.000] 41.2211 [0.000] @@ -1729,11 +1731,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.071429 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.071429 0.500000 0.125000 -[kpt 6 10 0] -56.1502 [2.000] -56.1153 [2.000] -18.5519 [2.000] -18.3704 [2.000] -18.1344 [2.000] -[kpt 6 10 1] -17.9495 [2.000] -17.7876 [2.000] -17.6970 [2.000] 17.6399 [2.000] 18.0491 [2.000] +[kpt 6 10 0] -56.1501 [2.000] -56.1152 [2.000] -18.5518 [2.000] -18.3703 [2.000] -18.1344 [2.000] +[kpt 6 10 1] -17.9495 [2.000] -17.7875 [2.000] -17.6969 [2.000] 17.6399 [2.000] 18.0491 [2.000] [kpt 6 10 2] 19.0924 [2.000] 20.7412 [2.000] 21.7684 [2.000] 23.0386 [2.000] 23.1853 [2.000] -[kpt 6 10 3] 27.1638 [0.000] 27.5123 [0.000] 27.5891 [0.000] 29.0957 [0.000] 31.1315 [0.000] -[kpt 6 10 4] 33.3948 [0.000] 35.1742 [0.000] 35.9791 [0.000] 37.5858 [0.000] 38.1366 [0.000] +[kpt 6 10 3] 27.1638 [0.000] 27.5124 [0.000] 27.5891 [0.000] 29.0957 [0.000] 31.1315 [0.000] +[kpt 6 10 4] 33.3948 [0.000] 35.1743 [0.000] 35.9791 [0.000] 37.5858 [0.000] 38.1366 [0.000] @@ -1741,11 +1743,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.071429 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.071429 0.500000 0.375000 -[kpt 7 10 0] -56.1400 [2.000] -56.1255 [2.000] -18.6160 [2.000] -18.5335 [2.000] -17.9479 [2.000] +[kpt 7 10 0] -56.1399 [2.000] -56.1254 [2.000] -18.6160 [2.000] -18.5335 [2.000] -17.9478 [2.000] [kpt 7 10 1] -17.8420 [2.000] -17.8152 [2.000] -17.7246 [2.000] 17.3459 [2.000] 18.0298 [2.000] [kpt 7 10 2] 19.4556 [2.000] 20.0476 [2.000] 22.3711 [2.000] 23.8576 [0.000] 24.2476 [0.000] -[kpt 7 10 3] 25.2733 [0.000] 27.2716 [0.000] 27.8896 [0.000] 28.3305 [0.000] 29.6087 [0.000] -[kpt 7 10 4] 33.5985 [0.000] 34.4439 [0.000] 38.5439 [0.000] 39.4474 [0.000] 39.9644 [0.000] +[kpt 7 10 3] 25.2733 [0.000] 27.2717 [0.000] 27.8896 [0.000] 28.3305 [0.000] 29.6087 [0.000] +[kpt 7 10 4] 33.5985 [0.000] 34.4439 [0.000] 38.5446 [0.000] 39.4479 [0.000] 39.9644 [0.000] @@ -1753,11 +1755,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.071429 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.071429 -0.357143 0.125000 -[kpt 8 10 0] -56.1626 [2.000] -56.1160 [2.000] -18.4863 [2.000] -18.3099 [2.000] -18.1807 [2.000] -[kpt 8 10 1] -17.9260 [2.000] -17.7386 [2.000] -17.6796 [2.000] 17.5516 [2.000] 18.2735 [2.000] +[kpt 8 10 0] -56.1625 [2.000] -56.1159 [2.000] -18.4863 [2.000] -18.3099 [2.000] -18.1807 [2.000] +[kpt 8 10 1] -17.9259 [2.000] -17.7385 [2.000] -17.6795 [2.000] 17.5516 [2.000] 18.2735 [2.000] [kpt 8 10 2] 19.1654 [2.000] 20.6606 [2.000] 21.9197 [2.000] 22.6996 [2.000] 22.8878 [2.000] -[kpt 8 10 3] 26.2039 [0.000] 26.8908 [0.000] 27.2007 [0.000] 28.0772 [0.000] 32.1286 [0.000] -[kpt 8 10 4] 33.2840 [0.000] 36.0717 [0.000] 36.6593 [0.000] 37.9331 [0.000] 39.6545 [0.000] +[kpt 8 10 3] 26.2039 [0.000] 26.8909 [0.000] 27.2007 [0.000] 28.0772 [0.000] 32.1286 [0.000] +[kpt 8 10 4] 33.2840 [0.000] 36.0717 [0.000] 36.6594 [0.000] 37.9331 [0.000] 39.6546 [0.000] @@ -1765,11 +1767,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.071429 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.071429 -0.357143 0.375000 -[kpt 9 10 0] -56.1489 [2.000] -56.1296 [2.000] -18.5555 [2.000] -18.4662 [2.000] -17.9458 [2.000] -[kpt 9 10 1] -17.8477 [2.000] -17.7849 [2.000] -17.7131 [2.000] 17.4297 [2.000] 18.1645 [2.000] +[kpt 9 10 0] -56.1489 [2.000] -56.1296 [2.000] -18.5554 [2.000] -18.4661 [2.000] -17.9458 [2.000] +[kpt 9 10 1] -17.8476 [2.000] -17.7849 [2.000] -17.7130 [2.000] 17.4297 [2.000] 18.1645 [2.000] [kpt 9 10 2] 19.4961 [2.000] 20.2069 [2.000] 22.3634 [2.000] 23.2653 [2.000] 23.7119 [0.001] [kpt 9 10 3] 24.8942 [0.000] 26.6399 [0.000] 27.5296 [0.000] 27.8063 [0.000] 29.0141 [0.000] -[kpt 9 10 4] 34.4347 [0.000] 36.2936 [0.000] 39.0016 [0.000] 39.7869 [0.000] 40.6182 [0.000] +[kpt 9 10 4] 34.4348 [0.000] 36.2936 [0.000] 39.0017 [0.000] 39.7872 [0.000] 40.6185 [0.000] @@ -1777,11 +1779,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.071429 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.071429 -0.214286 0.125000 -[kpt 10 10 0] -56.2044 [2.000] -56.1269 [2.000] -18.4677 [2.000] -18.0959 [2.000] -18.0077 [2.000] -[kpt 10 10 1] -17.8129 [2.000] -17.6256 [2.000] -17.6090 [2.000] 16.2787 [2.000] 18.7441 [2.000] +[kpt 10 10 0] -56.2043 [2.000] -56.1269 [2.000] -18.4677 [2.000] -18.0959 [2.000] -18.0077 [2.000] +[kpt 10 10 1] -17.8129 [2.000] -17.6255 [2.000] -17.6090 [2.000] 16.2787 [2.000] 18.7441 [2.000] [kpt 10 10 2] 20.0915 [2.000] 20.5390 [2.000] 21.7047 [2.000] 22.4211 [2.000] 23.0268 [2.000] [kpt 10 10 3] 24.1275 [0.000] 24.6732 [0.000] 25.2036 [0.000] 27.4731 [0.000] 31.0115 [0.000] -[kpt 10 10 4] 34.0608 [0.000] 38.5086 [0.000] 39.4711 [0.000] 40.1437 [0.000] 41.7661 [0.000] +[kpt 10 10 4] 34.0608 [0.000] 38.5086 [0.000] 39.4713 [0.000] 40.1439 [0.000] 41.7673 [0.000] @@ -1789,11 +1791,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.071429 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.071429 -0.214286 0.375000 -[kpt 11 10 0] -56.1818 [2.000] -56.1497 [2.000] -18.3751 [2.000] -18.1891 [2.000] -17.9077 [2.000] -[kpt 11 10 1] -17.7814 [2.000] -17.7040 [2.000] -17.6684 [2.000] 17.1282 [2.000] 18.4927 [2.000] +[kpt 11 10 0] -56.1817 [2.000] -56.1496 [2.000] -18.3751 [2.000] -18.1890 [2.000] -17.9077 [2.000] +[kpt 11 10 1] -17.7814 [2.000] -17.7039 [2.000] -17.6683 [2.000] 17.1282 [2.000] 18.4927 [2.000] [kpt 11 10 2] 19.7202 [2.000] 20.6272 [2.000] 21.2839 [2.000] 22.1412 [2.000] 23.0866 [2.000] [kpt 11 10 3] 23.9215 [0.000] 25.5629 [0.000] 25.8958 [0.000] 26.7046 [0.000] 28.1848 [0.000] -[kpt 11 10 4] 36.4527 [0.000] 39.2650 [0.000] 40.4516 [0.000] 41.1468 [0.000] 41.7227 [0.000] +[kpt 11 10 4] 36.4527 [0.000] 39.2650 [0.000] 40.4518 [0.000] 41.1468 [0.000] 41.7252 [0.000] @@ -1801,11 +1803,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.071429 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.071429 -0.071429 0.125000 -[kpt 12 10 0] -56.2414 [2.000] -56.1424 [2.000] -18.6030 [2.000] -17.7935 [2.000] -17.7342 [2.000] -[kpt 12 10 1] -17.6639 [2.000] -17.5483 [2.000] -17.5478 [2.000] 14.6427 [2.000] 17.6891 [2.000] -[kpt 12 10 2] 21.2267 [2.000] 21.8670 [2.000] 22.3369 [2.000] 22.5127 [2.000] 22.9209 [2.000] +[kpt 12 10 0] -56.2413 [2.000] -56.1423 [2.000] -18.6030 [2.000] -17.7935 [2.000] -17.7341 [2.000] +[kpt 12 10 1] -17.6639 [2.000] -17.5483 [2.000] -17.5477 [2.000] 14.6427 [2.000] 17.6891 [2.000] +[kpt 12 10 2] 21.2267 [2.000] 21.8671 [2.000] 22.3370 [2.000] 22.5127 [2.000] 22.9209 [2.000] [kpt 12 10 3] 23.2536 [2.000] 23.8256 [0.000] 23.9635 [0.000] 27.1672 [0.000] 28.5736 [0.000] -[kpt 12 10 4] 34.1520 [0.000] 37.9418 [0.000] 40.6176 [0.000] 40.6275 [0.000] 42.2779 [0.000] +[kpt 12 10 4] 34.1520 [0.000] 37.9418 [0.000] 40.6177 [0.000] 40.6280 [0.000] 42.2775 [0.000] @@ -1813,11 +1815,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.071429 -0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.071429 -0.071429 0.375000 -[kpt 13 10 0] -56.2126 [2.000] -56.1716 [2.000] -18.3358 [2.000] -17.9476 [2.000] -17.7291 [2.000] -[kpt 13 10 1] -17.6758 [2.000] -17.6267 [2.000] -17.5982 [2.000] 15.8958 [2.000] 17.4134 [2.000] +[kpt 13 10 0] -56.2125 [2.000] -56.1715 [2.000] -18.3357 [2.000] -17.9475 [2.000] -17.7291 [2.000] +[kpt 13 10 1] -17.6758 [2.000] -17.6267 [2.000] -17.5981 [2.000] 15.8958 [2.000] 17.4134 [2.000] [kpt 13 10 2] 20.6922 [2.000] 21.1279 [2.000] 21.5572 [2.000] 22.2662 [2.000] 22.4142 [2.000] [kpt 13 10 3] 22.6720 [2.000] 25.2611 [0.000] 25.4642 [0.000] 26.6510 [0.000] 27.1466 [0.000] -[kpt 13 10 4] 37.4901 [0.000] 37.5133 [0.000] 39.2427 [0.000] 42.3239 [0.000] 42.4686 [0.000] +[kpt 13 10 4] 37.4901 [0.000] 37.5133 [0.000] 39.2428 [0.000] 42.3184 [0.000] 42.3385 [0.000] @@ -1825,11 +1827,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.071429 -0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.214286 0.214286 0.125000 -[kpt 14 10 0] -56.2179 [2.000] -56.1321 [2.000] -18.5160 [2.000] -18.0057 [2.000] -17.8882 [2.000] -[kpt 14 10 1] -17.7810 [2.000] -17.5917 [2.000] -17.5790 [2.000] 15.6784 [2.000] 18.4356 [2.000] +[kpt 14 10 0] -56.2178 [2.000] -56.1321 [2.000] -18.5160 [2.000] -18.0057 [2.000] -17.8882 [2.000] +[kpt 14 10 1] -17.7809 [2.000] -17.5916 [2.000] -17.5789 [2.000] 15.6784 [2.000] 18.4356 [2.000] [kpt 14 10 2] 20.6077 [2.000] 20.7477 [2.000] 21.8474 [2.000] 22.7760 [2.000] 22.9614 [2.000] -[kpt 14 10 3] 23.8788 [0.000] 24.1372 [0.000] 24.3624 [0.000] 27.4565 [0.000] 30.2684 [0.000] -[kpt 14 10 4] 34.0317 [0.000] 39.2112 [0.000] 39.5556 [0.000] 41.5758 [0.000] 41.5893 [0.000] +[kpt 14 10 3] 23.8788 [0.000] 24.1372 [0.000] 24.3624 [0.000] 27.4565 [0.000] 30.2685 [0.000] +[kpt 14 10 4] 34.0317 [0.000] 39.2111 [0.000] 39.5556 [0.000] 41.5767 [0.000] 41.5895 [0.000] @@ -1837,11 +1839,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.214286 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.214286 0.214286 0.375000 -[kpt 15 10 0] -56.1929 [2.000] -56.1574 [2.000] -18.3492 [2.000] -18.0975 [2.000] -17.8677 [2.000] -[kpt 15 10 1] -17.7224 [2.000] -17.6982 [2.000] -17.6388 [2.000] 16.7206 [2.000] 18.2059 [2.000] +[kpt 15 10 0] -56.1928 [2.000] -56.1573 [2.000] -18.3491 [2.000] -18.0974 [2.000] -17.8677 [2.000] +[kpt 15 10 1] -17.7224 [2.000] -17.6982 [2.000] -17.6387 [2.000] 16.7206 [2.000] 18.2059 [2.000] [kpt 15 10 2] 19.9205 [2.000] 20.7442 [2.000] 21.3546 [2.000] 22.2685 [2.000] 22.8867 [2.000] [kpt 15 10 3] 23.4913 [2.000] 25.2659 [0.000] 25.6370 [0.000] 26.6731 [0.000] 27.7952 [0.000] -[kpt 15 10 4] 36.7516 [0.000] 39.0339 [0.000] 40.4154 [0.000] 41.3342 [0.000] 42.1101 [0.000] +[kpt 15 10 4] 36.7516 [0.000] 39.0339 [0.000] 40.4154 [0.000] 41.3343 [0.000] 42.1124 [0.000] @@ -1849,11 +1851,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.214286 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.214286 0.357143 0.125000 -[kpt 16 10 0] -56.1867 [2.000] -56.1211 [2.000] -18.4115 [2.000] -18.1860 [2.000] -18.1230 [2.000] -[kpt 16 10 1] -17.8719 [2.000] -17.6948 [2.000] -17.6508 [2.000] 17.1036 [2.000] 19.1885 [2.000] +[kpt 16 10 0] -56.1866 [2.000] -56.1211 [2.000] -18.4114 [2.000] -18.1859 [2.000] -18.1230 [2.000] +[kpt 16 10 1] -17.8718 [2.000] -17.6948 [2.000] -17.6507 [2.000] 17.1036 [2.000] 19.1885 [2.000] [kpt 16 10 2] 19.5691 [2.000] 20.1526 [2.000] 21.6227 [2.000] 22.1268 [2.000] 22.8844 [2.000] -[kpt 16 10 3] 24.3230 [0.000] 25.7862 [0.000] 26.3056 [0.000] 27.4872 [0.000] 31.7741 [0.000] -[kpt 16 10 4] 34.3010 [0.000] 37.4044 [0.000] 37.9178 [0.000] 39.4815 [0.000] 41.8692 [0.000] +[kpt 16 10 3] 24.3230 [0.000] 25.7862 [0.000] 26.3056 [0.000] 27.4872 [0.000] 31.7742 [0.000] +[kpt 16 10 4] 34.3010 [0.000] 37.4044 [0.000] 37.9178 [0.000] 39.4815 [0.000] 41.8686 [0.000] @@ -1861,11 +1863,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.214286 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.214286 0.357143 0.375000 -[kpt 17 10 0] -56.1676 [2.000] -56.1404 [2.000] -18.4148 [2.000] -18.2936 [2.000] -17.9298 [2.000] -[kpt 17 10 1] -17.8699 [2.000] -17.7469 [2.000] -17.6832 [2.000] 17.6497 [2.000] 18.6706 [2.000] +[kpt 17 10 0] -56.1675 [2.000] -56.1403 [2.000] -18.4147 [2.000] -18.2935 [2.000] -17.9298 [2.000] +[kpt 17 10 1] -17.8698 [2.000] -17.7468 [2.000] -17.6832 [2.000] 17.6497 [2.000] 18.6706 [2.000] [kpt 17 10 2] 19.8260 [2.000] 20.5142 [2.000] 21.2297 [2.000] 21.8362 [2.000] 22.9497 [2.000] -[kpt 17 10 3] 24.2517 [0.000] 26.1811 [0.000] 26.5392 [0.000] 27.1938 [0.000] 28.6923 [0.000] -[kpt 17 10 4] 36.1811 [0.000] 38.6293 [0.000] 39.9493 [0.000] 40.6714 [0.000] 41.4547 [0.000] +[kpt 17 10 3] 24.2517 [0.000] 26.1811 [0.000] 26.5393 [0.000] 27.1938 [0.000] 28.6923 [0.000] +[kpt 17 10 4] 36.1811 [0.000] 38.6293 [0.000] 39.9505 [0.000] 40.6713 [0.000] 41.4488 [0.000] @@ -1873,11 +1875,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.214286 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.214286 0.500000 0.125000 -[kpt 18 10 0] -56.1504 [2.000] -56.1151 [2.000] -18.4050 [2.000] -18.3335 [2.000] -18.1131 [2.000] -[kpt 18 10 1] -18.0407 [2.000] -17.8528 [2.000] -17.7621 [2.000] 18.4854 [2.000] 18.9536 [2.000] +[kpt 18 10 0] -56.1503 [2.000] -56.1151 [2.000] -18.4049 [2.000] -18.3335 [2.000] -18.1131 [2.000] +[kpt 18 10 1] -18.0407 [2.000] -17.8527 [2.000] -17.7621 [2.000] 18.4854 [2.000] 18.9536 [2.000] [kpt 18 10 2] 19.4060 [2.000] 20.1515 [2.000] 21.4880 [2.000] 22.1481 [2.000] 22.8660 [2.000] [kpt 18 10 3] 25.4566 [0.000] 26.8060 [0.000] 27.4889 [0.000] 29.3286 [0.000] 32.2530 [0.000] -[kpt 18 10 4] 33.6233 [0.000] 34.1125 [0.000] 37.4741 [0.000] 39.2503 [0.000] 39.9009 [0.000] +[kpt 18 10 4] 33.6233 [0.000] 34.1125 [0.000] 37.4741 [0.000] 39.2504 [0.000] 39.9011 [0.000] @@ -1885,11 +1887,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.214286 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.214286 0.500000 0.375000 -[kpt 19 10 0] -56.1400 [2.000] -56.1254 [2.000] -18.4916 [2.000] -18.4446 [2.000] -18.0709 [2.000] -[kpt 19 10 1] -17.9851 [2.000] -17.8007 [2.000] -17.7032 [2.000] 18.3019 [2.000] 18.7155 [2.000] +[kpt 19 10 0] -56.1400 [2.000] -56.1254 [2.000] -18.4915 [2.000] -18.4446 [2.000] -18.0709 [2.000] +[kpt 19 10 1] -17.9850 [2.000] -17.8007 [2.000] -17.7031 [2.000] 18.3019 [2.000] 18.7155 [2.000] [kpt 19 10 2] 19.9159 [2.000] 20.9134 [2.000] 21.0206 [2.000] 21.8711 [2.000] 23.0798 [2.000] [kpt 19 10 3] 24.3491 [0.000] 26.6184 [0.000] 28.0830 [0.000] 29.6020 [0.000] 30.4862 [0.000] -[kpt 19 10 4] 34.2667 [0.000] 35.7011 [0.000] 38.0595 [0.000] 39.1589 [0.000] 40.1949 [0.000] +[kpt 19 10 4] 34.2667 [0.000] 35.7012 [0.000] 38.0597 [0.000] 39.1591 [0.000] 40.1950 [0.000] @@ -1897,11 +1899,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.214286 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.214286 -0.357143 0.125000 -[kpt 20 10 0] -56.1385 [2.000] -56.1165 [2.000] -18.4531 [2.000] -18.3069 [2.000] -18.1580 [2.000] -[kpt 20 10 1] -18.0113 [2.000] -17.9073 [2.000] -17.8101 [2.000] 18.3858 [2.000] 19.1664 [2.000] +[kpt 20 10 0] -56.1385 [2.000] -56.1164 [2.000] -18.4530 [2.000] -18.3068 [2.000] -18.1580 [2.000] +[kpt 20 10 1] -18.0113 [2.000] -17.9072 [2.000] -17.8101 [2.000] 18.3858 [2.000] 19.1664 [2.000] [kpt 20 10 2] 19.3046 [2.000] 20.3840 [2.000] 21.4056 [2.000] 22.1366 [2.000] 23.3253 [2.000] -[kpt 20 10 3] 26.2844 [0.000] 26.7393 [0.000] 27.4606 [0.000] 30.0653 [0.000] 30.8671 [0.000] -[kpt 20 10 4] 33.0278 [0.000] 35.2134 [0.000] 37.2975 [0.000] 39.1210 [0.000] 39.5916 [0.000] +[kpt 20 10 3] 26.2844 [0.000] 26.7393 [0.000] 27.4607 [0.000] 30.0653 [0.000] 30.8671 [0.000] +[kpt 20 10 4] 33.0278 [0.000] 35.2134 [0.000] 37.2975 [0.000] 39.1211 [0.000] 39.5915 [0.000] @@ -1909,11 +1911,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.214286 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.214286 -0.357143 0.375000 -[kpt 21 10 0] -56.1321 [2.000] -56.1229 [2.000] -18.5177 [2.000] -18.4621 [2.000] -18.1321 [2.000] +[kpt 21 10 0] -56.1320 [2.000] -56.1228 [2.000] -18.5177 [2.000] -18.4621 [2.000] -18.1320 [2.000] [kpt 21 10 1] -18.0164 [2.000] -17.7884 [2.000] -17.7160 [2.000] 18.2520 [2.000] 18.9592 [2.000] [kpt 21 10 2] 19.8027 [2.000] 20.6109 [2.000] 20.9914 [2.000] 22.2090 [2.000] 23.6791 [1.499] [kpt 21 10 3] 24.5569 [0.000] 26.7806 [0.000] 27.6338 [0.000] 30.7166 [0.000] 31.3214 [0.000] -[kpt 21 10 4] 33.8367 [0.000] 34.7385 [0.000] 36.6026 [0.000] 38.7394 [0.000] 40.8325 [0.000] +[kpt 21 10 4] 33.8367 [0.000] 34.7385 [0.000] 36.6027 [0.000] 38.7395 [0.000] 40.8321 [0.000] @@ -1921,11 +1923,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.214286 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.214286 -0.214286 0.125000 -[kpt 22 10 0] -56.1677 [2.000] -56.1167 [2.000] -18.3730 [2.000] -18.2964 [2.000] -18.1463 [2.000] -[kpt 22 10 1] -17.9574 [2.000] -17.7788 [2.000] -17.7028 [2.000] 17.9961 [2.000] 19.0444 [2.000] +[kpt 22 10 0] -56.1676 [2.000] -56.1166 [2.000] -18.3730 [2.000] -18.2963 [2.000] -18.1463 [2.000] +[kpt 22 10 1] -17.9573 [2.000] -17.7788 [2.000] -17.7028 [2.000] 17.9961 [2.000] 19.0444 [2.000] [kpt 22 10 2] 19.7028 [2.000] 19.7900 [2.000] 21.5015 [2.000] 22.3112 [2.000] 22.5216 [2.000] [kpt 22 10 3] 24.7708 [0.000] 26.8296 [0.000] 26.8854 [0.000] 28.1820 [0.000] 32.5217 [0.000] -[kpt 22 10 4] 33.9225 [0.000] 35.7736 [0.000] 36.8624 [0.000] 39.3852 [0.000] 41.2485 [0.000] +[kpt 22 10 4] 33.9225 [0.000] 35.7736 [0.000] 36.8624 [0.000] 39.3852 [0.000] 41.2481 [0.000] @@ -1933,11 +1935,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.214286 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.214286 -0.214286 0.375000 -[kpt 23 10 0] -56.1528 [2.000] -56.1316 [2.000] -18.4560 [2.000] -18.3863 [2.000] -17.9761 [2.000] -[kpt 23 10 1] -17.9460 [2.000] -17.7931 [2.000] -17.6910 [2.000] 18.1388 [2.000] 18.5946 [2.000] +[kpt 23 10 0] -56.1527 [2.000] -56.1316 [2.000] -18.4560 [2.000] -18.3863 [2.000] -17.9761 [2.000] +[kpt 23 10 1] -17.9459 [2.000] -17.7931 [2.000] -17.6909 [2.000] 18.1388 [2.000] 18.5946 [2.000] [kpt 23 10 2] 20.1327 [2.000] 20.5149 [2.000] 21.4522 [2.000] 21.5033 [2.000] 22.7210 [2.000] -[kpt 23 10 3] 24.3188 [0.000] 26.4139 [0.000] 27.7537 [0.000] 28.3128 [0.000] 29.2841 [0.000] -[kpt 23 10 4] 35.4735 [0.000] 37.1595 [0.000] 39.2297 [0.000] 40.0937 [0.000] 40.1916 [0.000] +[kpt 23 10 3] 24.3189 [0.000] 26.4139 [0.000] 27.7537 [0.000] 28.3128 [0.000] 29.2842 [0.000] +[kpt 23 10 4] 35.4736 [0.000] 37.1595 [0.000] 39.2297 [0.000] 40.0951 [0.000] 40.1916 [0.000] @@ -1945,11 +1947,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.214286 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.357143 0.357143 0.125000 -[kpt 24 10 0] -56.1737 [2.000] -56.1179 [2.000] -18.4541 [2.000] -18.2665 [2.000] -18.1969 [2.000] -[kpt 24 10 1] -17.8866 [2.000] -17.6988 [2.000] -17.6444 [2.000] 17.2393 [2.000] 18.2699 [2.000] +[kpt 24 10 0] -56.1736 [2.000] -56.1178 [2.000] -18.4540 [2.000] -18.2665 [2.000] -18.1968 [2.000] +[kpt 24 10 1] -17.8866 [2.000] -17.6987 [2.000] -17.6443 [2.000] 17.2393 [2.000] 18.2699 [2.000] [kpt 24 10 2] 19.2920 [2.000] 20.7296 [2.000] 22.1686 [2.000] 22.3584 [2.000] 22.9312 [2.000] [kpt 24 10 3] 26.1271 [0.000] 26.1546 [0.000] 26.3811 [0.000] 27.7347 [0.000] 31.7807 [0.000] -[kpt 24 10 4] 33.8421 [0.000] 36.1929 [0.000] 38.0102 [0.000] 38.2182 [0.000] 40.5411 [0.000] +[kpt 24 10 4] 33.8421 [0.000] 36.1929 [0.000] 38.0102 [0.000] 38.2182 [0.000] 40.5412 [0.000] @@ -1957,11 +1959,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.357143 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.357143 0.357143 0.375000 -[kpt 25 10 0] -56.1574 [2.000] -56.1343 [2.000] -18.5166 [2.000] -18.4123 [2.000] -17.9364 [2.000] +[kpt 25 10 0] -56.1573 [2.000] -56.1342 [2.000] -18.5166 [2.000] -18.4123 [2.000] -17.9364 [2.000] [kpt 25 10 1] -17.8166 [2.000] -17.7445 [2.000] -17.7163 [2.000] 17.3281 [2.000] 18.1311 [2.000] [kpt 25 10 2] 19.5171 [2.000] 20.2216 [2.000] 22.5929 [2.000] 23.1592 [2.000] 23.4062 [2.000] [kpt 25 10 3] 24.8401 [0.000] 26.5466 [0.000] 26.5538 [0.000] 27.1617 [0.000] 28.6366 [0.000] -[kpt 25 10 4] 34.9932 [0.000] 37.3387 [0.000] 39.2818 [0.000] 40.8693 [0.000] 40.8744 [0.000] +[kpt 25 10 4] 34.9932 [0.000] 37.3387 [0.000] 39.2818 [0.000] 40.8697 [0.000] 40.8746 [0.000] @@ -1969,11 +1971,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.357143 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.357143 0.500000 0.125000 -[kpt 26 10 0] -56.1503 [2.000] -56.1152 [2.000] -18.4893 [2.000] -18.3298 [2.000] -18.1386 [2.000] -[kpt 26 10 1] -17.9927 [2.000] -17.8055 [2.000] -17.7439 [2.000] 17.9912 [2.000] 18.6089 [2.000] +[kpt 26 10 0] -56.1502 [2.000] -56.1151 [2.000] -18.4893 [2.000] -18.3298 [2.000] -18.1386 [2.000] +[kpt 26 10 1] -17.9926 [2.000] -17.8055 [2.000] -17.7439 [2.000] 17.9912 [2.000] 18.6089 [2.000] [kpt 26 10 2] 19.1619 [2.000] 20.5370 [2.000] 21.5969 [2.000] 22.5731 [2.000] 23.0421 [2.000] [kpt 26 10 3] 26.1954 [0.000] 27.0374 [0.000] 27.4940 [0.000] 29.2205 [0.000] 31.9192 [0.000] -[kpt 26 10 4] 33.3888 [0.000] 34.6524 [0.000] 36.6775 [0.000] 38.3824 [0.000] 39.3025 [0.000] +[kpt 26 10 4] 33.3888 [0.000] 34.6525 [0.000] 36.6776 [0.000] 38.3824 [0.000] 39.3027 [0.000] @@ -1981,11 +1983,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.357143 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.357143 0.500000 0.375000 -[kpt 27 10 0] -56.1400 [2.000] -56.1255 [2.000] -18.5575 [2.000] -18.4840 [2.000] -18.0187 [2.000] -[kpt 27 10 1] -17.9096 [2.000] -17.8099 [2.000] -17.7090 [2.000] 17.7525 [2.000] 18.4883 [2.000] +[kpt 27 10 0] -56.1399 [2.000] -56.1254 [2.000] -18.5575 [2.000] -18.4839 [2.000] -18.0187 [2.000] +[kpt 27 10 1] -17.9095 [2.000] -17.8098 [2.000] -17.7089 [2.000] 17.7525 [2.000] 18.4883 [2.000] [kpt 27 10 2] 19.5752 [2.000] 20.4682 [2.000] 21.5467 [2.000] 22.9011 [2.000] 23.7778 [0.000] -[kpt 27 10 3] 24.7578 [0.000] 26.7023 [0.000] 28.0147 [0.000] 29.1457 [0.000] 30.1151 [0.000] -[kpt 27 10 4] 33.9038 [0.000] 35.3657 [0.000] 37.8499 [0.000] 39.7994 [0.000] 40.2138 [0.000] +[kpt 27 10 3] 24.7579 [0.000] 26.7023 [0.000] 28.0147 [0.000] 29.1457 [0.000] 30.1151 [0.000] +[kpt 27 10 4] 33.9038 [0.000] 35.3658 [0.000] 37.8500 [0.000] 39.8002 [0.000] 40.2128 [0.000] @@ -1993,11 +1995,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.357143 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.357143 -0.357143 0.125000 -[kpt 28 10 0] -56.1289 [2.000] -56.1202 [2.000] -18.3868 [2.000] -18.2607 [2.000] -18.2472 [2.000] -[kpt 28 10 1] -18.0061 [2.000] -17.9541 [2.000] -17.8744 [2.000] 18.6168 [2.000] 19.4461 [2.000] +[kpt 28 10 0] -56.1288 [2.000] -56.1202 [2.000] -18.3868 [2.000] -18.2606 [2.000] -18.2472 [2.000] +[kpt 28 10 1] -18.0060 [2.000] -17.9540 [2.000] -17.8744 [2.000] 18.6168 [2.000] 19.4461 [2.000] [kpt 28 10 2] 19.6236 [2.000] 20.2999 [2.000] 21.4489 [2.000] 21.6921 [2.000] 23.5214 [2.000] -[kpt 28 10 3] 26.4748 [0.000] 26.5500 [0.000] 27.0157 [0.000] 30.2287 [0.000] 30.2839 [0.000] -[kpt 28 10 4] 32.5014 [0.000] 37.1486 [0.000] 37.6227 [0.000] 39.0865 [0.000] 40.3311 [0.000] +[kpt 28 10 3] 26.4749 [0.000] 26.5500 [0.000] 27.0157 [0.000] 30.2287 [0.000] 30.2839 [0.000] +[kpt 28 10 4] 32.5014 [0.000] 37.1486 [0.000] 37.6227 [0.000] 39.0864 [0.000] 40.3302 [0.000] @@ -2005,11 +2007,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.357143 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.357143 -0.357143 0.375000 -[kpt 29 10 0] -56.1263 [2.000] -56.1228 [2.000] -18.4512 [2.000] -18.4254 [2.000] -18.2370 [2.000] -[kpt 29 10 1] -18.1069 [2.000] -17.7613 [2.000] -17.7321 [2.000] 18.8741 [2.000] 19.2611 [2.000] +[kpt 29 10 0] -56.1263 [2.000] -56.1227 [2.000] -18.4512 [2.000] -18.4253 [2.000] -18.2370 [2.000] +[kpt 29 10 1] -18.1069 [2.000] -17.7613 [2.000] -17.7320 [2.000] 18.8741 [2.000] 19.2611 [2.000] [kpt 29 10 2] 19.8143 [2.000] 20.1567 [2.000] 21.4437 [2.000] 21.6079 [2.000] 23.4974 [2.000] -[kpt 29 10 3] 24.4011 [0.000] 26.8154 [0.000] 27.1364 [0.000] 31.6417 [0.000] 31.9615 [0.000] -[kpt 29 10 4] 34.3044 [0.000] 35.0970 [0.000] 35.4354 [0.000] 37.3342 [0.000] 42.1489 [0.000] +[kpt 29 10 3] 24.4011 [0.000] 26.8154 [0.000] 27.1364 [0.000] 31.6417 [0.000] 31.9616 [0.000] +[kpt 29 10 4] 34.3045 [0.000] 35.0971 [0.000] 35.4354 [0.000] 37.3342 [0.000] 42.1493 [0.000] @@ -2017,11 +2019,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.357143 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.500000 0.500000 0.125000 -[kpt 30 10 0] -56.1502 [2.000] -56.1153 [2.000] -18.5746 [2.000] -18.3901 [2.000] -18.1310 [2.000] -[kpt 30 10 1] -17.9320 [2.000] -17.7848 [2.000] -17.6743 [2.000] 17.5176 [2.000] 17.8445 [2.000] +[kpt 30 10 0] -56.1501 [2.000] -56.1152 [2.000] -18.5745 [2.000] -18.3900 [2.000] -18.1309 [2.000] +[kpt 30 10 1] -17.9319 [2.000] -17.7847 [2.000] -17.6742 [2.000] 17.5176 [2.000] 17.8445 [2.000] [kpt 30 10 2] 19.0347 [2.000] 20.8027 [2.000] 21.8956 [2.000] 22.9736 [2.000] 23.4525 [2.000] -[kpt 30 10 3] 27.3395 [0.000] 27.7069 [0.000] 28.0500 [0.000] 29.2642 [0.000] 30.3948 [0.000] -[kpt 30 10 4] 33.4821 [0.000] 35.0937 [0.000] 36.2184 [0.000] 37.2869 [0.000] 37.3287 [0.000] +[kpt 30 10 3] 27.3395 [0.000] 27.7069 [0.000] 28.0501 [0.000] 29.2642 [0.000] 30.3948 [0.000] +[kpt 30 10 4] 33.4821 [0.000] 35.0938 [0.000] 36.2186 [0.000] 37.2870 [0.000] 37.3287 [0.000] @@ -2029,35 +2031,57 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.500000 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.500000 0.500000 0.375000 -[kpt 31 10 0] -56.1400 [2.000] -56.1255 [2.000] -18.6381 [2.000] -18.5539 [2.000] -17.9053 [2.000] -[kpt 31 10 1] -17.8576 [2.000] -17.7693 [2.000] -17.7509 [2.000] 17.1994 [2.000] 17.8467 [2.000] +[kpt 31 10 0] -56.1399 [2.000] -56.1254 [2.000] -18.6381 [2.000] -18.5539 [2.000] -17.9052 [2.000] +[kpt 31 10 1] -17.8576 [2.000] -17.7693 [2.000] -17.7508 [2.000] 17.1994 [2.000] 17.8467 [2.000] [kpt 31 10 2] 19.4113 [2.000] 19.8972 [2.000] 23.0603 [2.000] 23.4777 [2.000] 25.1589 [0.000] -[kpt 31 10 3] 25.2272 [0.000] 27.7634 [0.000] 27.8510 [0.000] 27.9324 [0.000] 29.1652 [0.000] -[kpt 31 10 4] 33.4944 [0.000] 33.9843 [0.000] 39.1905 [0.000] 39.3371 [0.000] 39.3520 [0.000] +[kpt 31 10 3] 25.2272 [0.000] 27.7635 [0.000] 27.8511 [0.000] 27.9324 [0.000] 29.1652 [0.000] +[kpt 31 10 4] 33.4945 [0.000] 33.9843 [0.000] 39.1911 [0.000] 39.3373 [0.000] 39.3521 [0.000] Total charge in supercell = 30.00000000 - quench: [md: 0/100 scf: 10/100 step time: 1.26 scf time: 12.77 secs RMS[dV]: 2.71e-06 ] + quench: [md: 0/100 scf: 10/100 step time: 1.86 scf time: 20.56 secs RMS[dV]: 2.47e-06 ] + + +average potential = 2.71e-15 +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps + +FERMI ENERGY = 23.68159973 eV +@@ EIGENVALUE SUM = -5.665652 Ha +@@ ION_ION = -139.642908 Ha +@@ ELECTROSTATIC = -19.772664 Ha +@@ VXC = -22.366934 Ha +@@ EXC = -17.135608 Ha +@@ TOTAL ENERGY = -159.849898 Ha +@@ estimated error = 1.31e-10 Ha +Charge density mixing: Broyden + quench: [md: 0/100 scf: 11/100 step time: 1.83 scf time: 22.39 secs RMS[dV]: 2.72e-06 ] - Convergence criterion reached: Energy variation (5.36e-11) is lower than threshold (1.00e-10) + Convergence criterion reached: Energy variation (1.50e-11) is lower than threshold (1.00e-10) potential convergence has been achieved. stopping ... -[ 0 11 11 15 ] Quench.cpp: -final total energy from eig sum = -159.84989649 Ha +[ 0 12 12 27 ] common_prototypes1.h: +final total energy from eig sum = -159.84989784 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.071429 0.071429 0.125000 -[kpt 0 11 0] -56.2502 [2.000] -56.1466 [2.000] -18.6355 [2.000] -17.7198 [2.000] -17.6910 [2.000] -[kpt 0 11 1] -17.5960 [2.000] -17.5344 [2.000] -17.5298 [2.000] 14.2495 [2.000] 17.3201 [2.000] -[kpt 0 11 2] 21.6135 [2.000] 22.1823 [2.000] 22.2441 [2.000] 22.4804 [2.000] 22.9729 [2.000] -[kpt 0 11 3] 23.3352 [2.000] 23.9539 [0.000] 23.9885 [0.000] 27.0480 [0.000] 27.6159 [0.000] -[kpt 0 11 4] 34.1667 [0.000] 37.1210 [0.000] 40.1536 [0.000] 40.2404 [0.000] 43.0673 [0.000] +[kpt 0 12 0] -56.2501 [2.000] -56.1465 [2.000] -18.6354 [2.000] -17.7197 [2.000] -17.6910 [2.000] +[kpt 0 12 1] -17.5960 [2.000] -17.5343 [2.000] -17.5297 [2.000] 14.2495 [2.000] 17.3201 [2.000] +[kpt 0 12 2] 21.6136 [2.000] 22.1823 [2.000] 22.2441 [2.000] 22.4804 [2.000] 22.9729 [2.000] +[kpt 0 12 3] 23.3352 [2.000] 23.9539 [0.000] 23.9885 [0.000] 27.0480 [0.000] 27.6159 [0.000] +[kpt 0 12 4] 34.1668 [0.000] 37.1210 [0.000] 40.1536 [0.000] 40.2404 [0.000] 43.0674 [0.000] @@ -2065,11 +2089,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.071429 0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.071429 0.071429 0.375000 -[kpt 1 11 0] -56.2200 [2.000] -56.1771 [2.000] -18.3408 [2.000] -17.9078 [2.000] -17.6683 [2.000] -[kpt 1 11 1] -17.6441 [2.000] -17.5948 [2.000] -17.5773 [2.000] 15.5410 [2.000] 17.0292 [2.000] -[kpt 1 11 2] 21.2158 [2.000] 21.3040 [2.000] 21.7451 [2.000] 22.0060 [2.000] 22.3738 [2.000] -[kpt 1 11 3] 22.3808 [2.000] 25.3646 [0.000] 25.4277 [0.000] 26.6684 [0.000] 26.8319 [0.000] -[kpt 1 11 4] 36.7603 [0.000] 37.6543 [0.000] 38.6546 [0.000] 42.3291 [0.000] 42.5090 [0.000] +[kpt 1 12 0] -56.2199 [2.000] -56.1770 [2.000] -18.3407 [2.000] -17.9077 [2.000] -17.6683 [2.000] +[kpt 1 12 1] -17.6441 [2.000] -17.5948 [2.000] -17.5773 [2.000] 15.5410 [2.000] 17.0292 [2.000] +[kpt 1 12 2] 21.2158 [2.000] 21.3040 [2.000] 21.7452 [2.000] 22.0060 [2.000] 22.3738 [2.000] +[kpt 1 12 3] 22.3808 [2.000] 25.3646 [0.000] 25.4277 [0.000] 26.6685 [0.000] 26.8319 [0.000] +[kpt 1 12 4] 36.7603 [0.000] 37.6544 [0.000] 38.6546 [0.000] 42.3278 [0.000] 42.5153 [0.000] @@ -2077,11 +2101,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.071429 0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.071429 0.214286 0.125000 -[kpt 2 11 0] -56.2253 [2.000] -56.1352 [2.000] -18.5429 [2.000] -17.9271 [2.000] -17.8519 [2.000] -[kpt 2 11 1] -17.7408 [2.000] -17.5821 [2.000] -17.5733 [2.000] 15.3668 [2.000] 18.3025 [2.000] -[kpt 2 11 2] 20.7286 [2.000] 20.9713 [2.000] 22.1131 [2.000] 22.5477 [2.000] 23.0537 [2.000] -[kpt 2 11 3] 23.5496 [2.000] 23.9946 [0.000] 24.2648 [0.000] 27.3238 [0.000] 29.8616 [0.000] -[kpt 2 11 4] 34.0823 [0.000] 39.1920 [0.000] 40.1109 [0.000] 41.1514 [0.000] 41.7022 [0.000] +[kpt 2 12 0] -56.2252 [2.000] -56.1351 [2.000] -18.5428 [2.000] -17.9271 [2.000] -17.8518 [2.000] +[kpt 2 12 1] -17.7408 [2.000] -17.5820 [2.000] -17.5733 [2.000] 15.3668 [2.000] 18.3025 [2.000] +[kpt 2 12 2] 20.7286 [2.000] 20.9713 [2.000] 22.1131 [2.000] 22.5478 [2.000] 23.0537 [2.000] +[kpt 2 12 3] 23.5497 [2.000] 23.9946 [0.000] 24.2648 [0.000] 27.3238 [0.000] 29.8617 [0.000] +[kpt 2 12 4] 34.0824 [0.000] 39.1919 [0.000] 40.1109 [0.000] 41.1513 [0.000] 41.7021 [0.000] @@ -2089,11 +2113,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.071429 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.071429 0.214286 0.375000 -[kpt 3 11 0] -56.1990 [2.000] -56.1617 [2.000] -18.3384 [2.000] -18.0436 [2.000] -17.8245 [2.000] -[kpt 3 11 1] -17.7299 [2.000] -17.6637 [2.000] -17.6333 [2.000] 16.5046 [2.000] 18.0514 [2.000] -[kpt 3 11 2] 20.0829 [2.000] 20.8350 [2.000] 21.3267 [2.000] 22.2011 [2.000] 22.7738 [2.000] -[kpt 3 11 3] 23.2306 [2.000] 25.2131 [0.000] 25.6185 [0.000] 26.6238 [0.000] 27.6596 [0.000] -[kpt 3 11 4] 37.0546 [0.000] 38.6654 [0.000] 40.2593 [0.000] 41.6302 [0.000] 41.8434 [0.000] +[kpt 3 12 0] -56.1989 [2.000] -56.1616 [2.000] -18.3384 [2.000] -18.0436 [2.000] -17.8245 [2.000] +[kpt 3 12 1] -17.7299 [2.000] -17.6636 [2.000] -17.6333 [2.000] 16.5046 [2.000] 18.0514 [2.000] +[kpt 3 12 2] 20.0829 [2.000] 20.8350 [2.000] 21.3267 [2.000] 22.2011 [2.000] 22.7738 [2.000] +[kpt 3 12 3] 23.2306 [2.000] 25.2131 [0.000] 25.6186 [0.000] 26.6238 [0.000] 27.6596 [0.000] +[kpt 3 12 4] 37.0546 [0.000] 38.6655 [0.000] 40.2600 [0.000] 41.6315 [0.000] 41.8463 [0.000] @@ -2101,11 +2125,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.071429 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.071429 0.357143 0.125000 -[kpt 4 11 0] -56.1822 [2.000] -56.1199 [2.000] -18.4219 [2.000] -18.2341 [2.000] -18.1515 [2.000] -[kpt 4 11 1] -17.8778 [2.000] -17.6784 [2.000] -17.6480 [2.000] 17.1136 [2.000] 18.6040 [2.000] -[kpt 4 11 2] 19.4556 [2.000] 20.6439 [2.000] 21.8156 [2.000] 22.3311 [2.000] 22.8373 [2.000] -[kpt 4 11 3] 25.0188 [0.000] 25.8124 [0.000] 26.3226 [0.000] 27.6272 [0.000] 31.7262 [0.000] -[kpt 4 11 4] 34.1055 [0.000] 36.8054 [0.000] 38.3489 [0.000] 38.6328 [0.000] 41.8198 [0.000] +[kpt 4 12 0] -56.1821 [2.000] -56.1198 [2.000] -18.4218 [2.000] -18.2340 [2.000] -18.1514 [2.000] +[kpt 4 12 1] -17.8777 [2.000] -17.6783 [2.000] -17.6479 [2.000] 17.1136 [2.000] 18.6040 [2.000] +[kpt 4 12 2] 19.4556 [2.000] 20.6439 [2.000] 21.8156 [2.000] 22.3311 [2.000] 22.8373 [2.000] +[kpt 4 12 3] 25.0188 [0.000] 25.8124 [0.000] 26.3226 [0.000] 27.6273 [0.000] 31.7262 [0.000] +[kpt 4 12 4] 34.1055 [0.000] 36.8054 [0.000] 38.3489 [0.000] 38.6329 [0.000] 41.8199 [0.000] @@ -2113,11 +2137,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.071429 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.071429 0.357143 0.375000 -[kpt 5 11 0] -56.1640 [2.000] -56.1382 [2.000] -18.4594 [2.000] -18.3431 [2.000] -17.9422 [2.000] -[kpt 5 11 1] -17.8248 [2.000] -17.7462 [2.000] -17.6945 [2.000] 17.4458 [2.000] 18.3823 [2.000] -[kpt 5 11 2] 19.5855 [2.000] 20.4573 [2.000] 21.8681 [2.000] 22.5152 [2.000] 23.2104 [2.000] -[kpt 5 11 3] 24.5093 [0.000] 26.1997 [0.000] 26.4656 [0.000] 27.1414 [0.000] 28.6073 [0.000] -[kpt 5 11 4] 35.5983 [0.000] 38.3483 [0.000] 39.4660 [0.000] 40.8655 [0.000] 41.2201 [0.000] +[kpt 5 12 0] -56.1639 [2.000] -56.1381 [2.000] -18.4593 [2.000] -18.3431 [2.000] -17.9421 [2.000] +[kpt 5 12 1] -17.8247 [2.000] -17.7462 [2.000] -17.6944 [2.000] 17.4458 [2.000] 18.3823 [2.000] +[kpt 5 12 2] 19.5856 [2.000] 20.4574 [2.000] 21.8682 [2.000] 22.5152 [2.000] 23.2104 [2.000] +[kpt 5 12 3] 24.5093 [0.000] 26.1998 [0.000] 26.4656 [0.000] 27.1414 [0.000] 28.6073 [0.000] +[kpt 5 12 4] 35.5983 [0.000] 38.3483 [0.000] 39.4660 [0.000] 40.8655 [0.000] 41.2210 [0.000] @@ -2125,11 +2149,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.071429 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.071429 0.500000 0.125000 -[kpt 6 11 0] -56.1502 [2.000] -56.1153 [2.000] -18.5519 [2.000] -18.3704 [2.000] -18.1344 [2.000] -[kpt 6 11 1] -17.9495 [2.000] -17.7876 [2.000] -17.6970 [2.000] 17.6399 [2.000] 18.0491 [2.000] -[kpt 6 11 2] 19.0924 [2.000] 20.7412 [2.000] 21.7684 [2.000] 23.0386 [2.000] 23.1853 [2.000] -[kpt 6 11 3] 27.1638 [0.000] 27.5123 [0.000] 27.5891 [0.000] 29.0957 [0.000] 31.1315 [0.000] -[kpt 6 11 4] 33.3948 [0.000] 35.1742 [0.000] 35.9791 [0.000] 37.5858 [0.000] 38.1366 [0.000] +[kpt 6 12 0] -56.1501 [2.000] -56.1152 [2.000] -18.5518 [2.000] -18.3703 [2.000] -18.1343 [2.000] +[kpt 6 12 1] -17.9495 [2.000] -17.7875 [2.000] -17.6969 [2.000] 17.6399 [2.000] 18.0491 [2.000] +[kpt 6 12 2] 19.0924 [2.000] 20.7413 [2.000] 21.7684 [2.000] 23.0386 [2.000] 23.1853 [2.000] +[kpt 6 12 3] 27.1638 [0.000] 27.5124 [0.000] 27.5891 [0.000] 29.0957 [0.000] 31.1315 [0.000] +[kpt 6 12 4] 33.3948 [0.000] 35.1743 [0.000] 35.9791 [0.000] 37.5857 [0.000] 38.1365 [0.000] @@ -2137,11 +2161,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.071429 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.071429 0.500000 0.375000 -[kpt 7 11 0] -56.1400 [2.000] -56.1255 [2.000] -18.6160 [2.000] -18.5335 [2.000] -17.9479 [2.000] -[kpt 7 11 1] -17.8420 [2.000] -17.8152 [2.000] -17.7246 [2.000] 17.3459 [2.000] 18.0298 [2.000] -[kpt 7 11 2] 19.4556 [2.000] 20.0476 [2.000] 22.3711 [2.000] 23.8576 [0.000] 24.2476 [0.000] -[kpt 7 11 3] 25.2733 [0.000] 27.2716 [0.000] 27.8896 [0.000] 28.3305 [0.000] 29.6087 [0.000] -[kpt 7 11 4] 33.5985 [0.000] 34.4439 [0.000] 38.5439 [0.000] 39.4474 [0.000] 39.9644 [0.000] +[kpt 7 12 0] -56.1399 [2.000] -56.1254 [2.000] -18.6160 [2.000] -18.5335 [2.000] -17.9478 [2.000] +[kpt 7 12 1] -17.8420 [2.000] -17.8152 [2.000] -17.7246 [2.000] 17.3459 [2.000] 18.0298 [2.000] +[kpt 7 12 2] 19.4556 [2.000] 20.0476 [2.000] 22.3711 [2.000] 23.8576 [0.000] 24.2476 [0.000] +[kpt 7 12 3] 25.2733 [0.000] 27.2717 [0.000] 27.8896 [0.000] 28.3305 [0.000] 29.6087 [0.000] +[kpt 7 12 4] 33.5985 [0.000] 34.4439 [0.000] 38.5445 [0.000] 39.4477 [0.000] 39.9642 [0.000] @@ -2149,11 +2173,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.071429 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.071429 -0.357143 0.125000 -[kpt 8 11 0] -56.1626 [2.000] -56.1160 [2.000] -18.4863 [2.000] -18.3099 [2.000] -18.1807 [2.000] -[kpt 8 11 1] -17.9260 [2.000] -17.7386 [2.000] -17.6796 [2.000] 17.5516 [2.000] 18.2735 [2.000] -[kpt 8 11 2] 19.1654 [2.000] 20.6606 [2.000] 21.9197 [2.000] 22.6996 [2.000] 22.8878 [2.000] -[kpt 8 11 3] 26.2039 [0.000] 26.8908 [0.000] 27.2007 [0.000] 28.0772 [0.000] 32.1286 [0.000] -[kpt 8 11 4] 33.2840 [0.000] 36.0717 [0.000] 36.6593 [0.000] 37.9331 [0.000] 39.6545 [0.000] +[kpt 8 12 0] -56.1625 [2.000] -56.1159 [2.000] -18.4863 [2.000] -18.3099 [2.000] -18.1806 [2.000] +[kpt 8 12 1] -17.9259 [2.000] -17.7385 [2.000] -17.6795 [2.000] 17.5516 [2.000] 18.2735 [2.000] +[kpt 8 12 2] 19.1654 [2.000] 20.6607 [2.000] 21.9198 [2.000] 22.6996 [2.000] 22.8878 [2.000] +[kpt 8 12 3] 26.2039 [0.000] 26.8909 [0.000] 27.2007 [0.000] 28.0772 [0.000] 32.1286 [0.000] +[kpt 8 12 4] 33.2840 [0.000] 36.0717 [0.000] 36.6593 [0.000] 37.9331 [0.000] 39.6546 [0.000] @@ -2161,11 +2185,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.071429 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.071429 -0.357143 0.375000 -[kpt 9 11 0] -56.1489 [2.000] -56.1296 [2.000] -18.5555 [2.000] -18.4662 [2.000] -17.9458 [2.000] -[kpt 9 11 1] -17.8477 [2.000] -17.7849 [2.000] -17.7131 [2.000] 17.4297 [2.000] 18.1645 [2.000] -[kpt 9 11 2] 19.4961 [2.000] 20.2069 [2.000] 22.3634 [2.000] 23.2653 [2.000] 23.7119 [0.001] -[kpt 9 11 3] 24.8942 [0.000] 26.6399 [0.000] 27.5296 [0.000] 27.8063 [0.000] 29.0141 [0.000] -[kpt 9 11 4] 34.4347 [0.000] 36.2936 [0.000] 39.0016 [0.000] 39.7869 [0.000] 40.6182 [0.000] +[kpt 9 12 0] -56.1488 [2.000] -56.1296 [2.000] -18.5554 [2.000] -18.4661 [2.000] -17.9457 [2.000] +[kpt 9 12 1] -17.8476 [2.000] -17.7849 [2.000] -17.7130 [2.000] 17.4297 [2.000] 18.1645 [2.000] +[kpt 9 12 2] 19.4961 [2.000] 20.2069 [2.000] 22.3634 [2.000] 23.2653 [2.000] 23.7120 [0.001] +[kpt 9 12 3] 24.8942 [0.000] 26.6399 [0.000] 27.5296 [0.000] 27.8063 [0.000] 29.0141 [0.000] +[kpt 9 12 4] 34.4347 [0.000] 36.2936 [0.000] 39.0016 [0.000] 39.7871 [0.000] 40.6184 [0.000] @@ -2173,11 +2197,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.071429 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.071429 -0.214286 0.125000 -[kpt 10 11 0] -56.2044 [2.000] -56.1269 [2.000] -18.4677 [2.000] -18.0959 [2.000] -18.0077 [2.000] -[kpt 10 11 1] -17.8129 [2.000] -17.6256 [2.000] -17.6090 [2.000] 16.2787 [2.000] 18.7441 [2.000] -[kpt 10 11 2] 20.0915 [2.000] 20.5390 [2.000] 21.7047 [2.000] 22.4211 [2.000] 23.0268 [2.000] -[kpt 10 11 3] 24.1275 [0.000] 24.6732 [0.000] 25.2036 [0.000] 27.4731 [0.000] 31.0115 [0.000] -[kpt 10 11 4] 34.0608 [0.000] 38.5086 [0.000] 39.4711 [0.000] 40.1437 [0.000] 41.7661 [0.000] +[kpt 10 12 0] -56.2043 [2.000] -56.1268 [2.000] -18.4677 [2.000] -18.0959 [2.000] -18.0077 [2.000] +[kpt 10 12 1] -17.8129 [2.000] -17.6255 [2.000] -17.6090 [2.000] 16.2787 [2.000] 18.7441 [2.000] +[kpt 10 12 2] 20.0915 [2.000] 20.5390 [2.000] 21.7047 [2.000] 22.4211 [2.000] 23.0268 [2.000] +[kpt 10 12 3] 24.1275 [0.000] 24.6732 [0.000] 25.2036 [0.000] 27.4732 [0.000] 31.0115 [0.000] +[kpt 10 12 4] 34.0608 [0.000] 38.5086 [0.000] 39.4713 [0.000] 40.1438 [0.000] 41.7670 [0.000] @@ -2185,11 +2209,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.071429 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.071429 -0.214286 0.375000 -[kpt 11 11 0] -56.1818 [2.000] -56.1497 [2.000] -18.3751 [2.000] -18.1891 [2.000] -17.9077 [2.000] -[kpt 11 11 1] -17.7814 [2.000] -17.7040 [2.000] -17.6684 [2.000] 17.1282 [2.000] 18.4927 [2.000] -[kpt 11 11 2] 19.7202 [2.000] 20.6272 [2.000] 21.2839 [2.000] 22.1412 [2.000] 23.0866 [2.000] -[kpt 11 11 3] 23.9215 [0.000] 25.5629 [0.000] 25.8958 [0.000] 26.7046 [0.000] 28.1848 [0.000] -[kpt 11 11 4] 36.4527 [0.000] 39.2650 [0.000] 40.4516 [0.000] 41.1468 [0.000] 41.7227 [0.000] +[kpt 11 12 0] -56.1817 [2.000] -56.1496 [2.000] -18.3751 [2.000] -18.1890 [2.000] -17.9077 [2.000] +[kpt 11 12 1] -17.7814 [2.000] -17.7039 [2.000] -17.6683 [2.000] 17.1282 [2.000] 18.4927 [2.000] +[kpt 11 12 2] 19.7202 [2.000] 20.6272 [2.000] 21.2839 [2.000] 22.1412 [2.000] 23.0867 [2.000] +[kpt 11 12 3] 23.9215 [0.000] 25.5629 [0.000] 25.8958 [0.000] 26.7046 [0.000] 28.1848 [0.000] +[kpt 11 12 4] 36.4527 [0.000] 39.2650 [0.000] 40.4517 [0.000] 41.1468 [0.000] 41.7248 [0.000] @@ -2197,11 +2221,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.071429 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.071429 -0.071429 0.125000 -[kpt 12 11 0] -56.2414 [2.000] -56.1424 [2.000] -18.6030 [2.000] -17.7935 [2.000] -17.7342 [2.000] -[kpt 12 11 1] -17.6639 [2.000] -17.5483 [2.000] -17.5478 [2.000] 14.6427 [2.000] 17.6891 [2.000] -[kpt 12 11 2] 21.2267 [2.000] 21.8670 [2.000] 22.3369 [2.000] 22.5127 [2.000] 22.9209 [2.000] -[kpt 12 11 3] 23.2536 [2.000] 23.8256 [0.000] 23.9635 [0.000] 27.1672 [0.000] 28.5736 [0.000] -[kpt 12 11 4] 34.1520 [0.000] 37.9418 [0.000] 40.6176 [0.000] 40.6275 [0.000] 42.2779 [0.000] +[kpt 12 12 0] -56.2413 [2.000] -56.1423 [2.000] -18.6029 [2.000] -17.7935 [2.000] -17.7341 [2.000] +[kpt 12 12 1] -17.6639 [2.000] -17.5482 [2.000] -17.5477 [2.000] 14.6427 [2.000] 17.6891 [2.000] +[kpt 12 12 2] 21.2267 [2.000] 21.8671 [2.000] 22.3370 [2.000] 22.5127 [2.000] 22.9209 [2.000] +[kpt 12 12 3] 23.2536 [2.000] 23.8256 [0.000] 23.9635 [0.000] 27.1672 [0.000] 28.5736 [0.000] +[kpt 12 12 4] 34.1520 [0.000] 37.9418 [0.000] 40.6176 [0.000] 40.6278 [0.000] 42.2775 [0.000] @@ -2209,11 +2233,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.071429 -0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.071429 -0.071429 0.375000 -[kpt 13 11 0] -56.2126 [2.000] -56.1716 [2.000] -18.3358 [2.000] -17.9476 [2.000] -17.7291 [2.000] -[kpt 13 11 1] -17.6758 [2.000] -17.6267 [2.000] -17.5982 [2.000] 15.8958 [2.000] 17.4134 [2.000] -[kpt 13 11 2] 20.6922 [2.000] 21.1279 [2.000] 21.5572 [2.000] 22.2662 [2.000] 22.4142 [2.000] -[kpt 13 11 3] 22.6720 [2.000] 25.2611 [0.000] 25.4642 [0.000] 26.6510 [0.000] 27.1466 [0.000] -[kpt 13 11 4] 37.4901 [0.000] 37.5133 [0.000] 39.2427 [0.000] 42.3239 [0.000] 42.4686 [0.000] +[kpt 13 12 0] -56.2125 [2.000] -56.1715 [2.000] -18.3357 [2.000] -17.9475 [2.000] -17.7291 [2.000] +[kpt 13 12 1] -17.6758 [2.000] -17.6267 [2.000] -17.5981 [2.000] 15.8958 [2.000] 17.4134 [2.000] +[kpt 13 12 2] 20.6922 [2.000] 21.1279 [2.000] 21.5572 [2.000] 22.2662 [2.000] 22.4142 [2.000] +[kpt 13 12 3] 22.6720 [2.000] 25.2611 [0.000] 25.4642 [0.000] 26.6511 [0.000] 27.1466 [0.000] +[kpt 13 12 4] 37.4901 [0.000] 37.5133 [0.000] 39.2427 [0.000] 42.3184 [0.000] 42.3380 [0.000] @@ -2221,11 +2245,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.071429 -0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.214286 0.214286 0.125000 -[kpt 14 11 0] -56.2179 [2.000] -56.1321 [2.000] -18.5160 [2.000] -18.0057 [2.000] -17.8882 [2.000] -[kpt 14 11 1] -17.7810 [2.000] -17.5917 [2.000] -17.5790 [2.000] 15.6784 [2.000] 18.4356 [2.000] -[kpt 14 11 2] 20.6077 [2.000] 20.7477 [2.000] 21.8474 [2.000] 22.7760 [2.000] 22.9614 [2.000] -[kpt 14 11 3] 23.8788 [0.000] 24.1372 [0.000] 24.3624 [0.000] 27.4565 [0.000] 30.2684 [0.000] -[kpt 14 11 4] 34.0317 [0.000] 39.2112 [0.000] 39.5556 [0.000] 41.5758 [0.000] 41.5893 [0.000] +[kpt 14 12 0] -56.2178 [2.000] -56.1321 [2.000] -18.5160 [2.000] -18.0057 [2.000] -17.8881 [2.000] +[kpt 14 12 1] -17.7809 [2.000] -17.5916 [2.000] -17.5789 [2.000] 15.6784 [2.000] 18.4356 [2.000] +[kpt 14 12 2] 20.6077 [2.000] 20.7477 [2.000] 21.8475 [2.000] 22.7760 [2.000] 22.9614 [2.000] +[kpt 14 12 3] 23.8788 [0.000] 24.1372 [0.000] 24.3624 [0.000] 27.4565 [0.000] 30.2685 [0.000] +[kpt 14 12 4] 34.0317 [0.000] 39.2111 [0.000] 39.5556 [0.000] 41.5765 [0.000] 41.5895 [0.000] @@ -2233,11 +2257,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.214286 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.214286 0.214286 0.375000 -[kpt 15 11 0] -56.1929 [2.000] -56.1574 [2.000] -18.3492 [2.000] -18.0975 [2.000] -17.8677 [2.000] -[kpt 15 11 1] -17.7224 [2.000] -17.6982 [2.000] -17.6388 [2.000] 16.7206 [2.000] 18.2059 [2.000] -[kpt 15 11 2] 19.9205 [2.000] 20.7442 [2.000] 21.3546 [2.000] 22.2685 [2.000] 22.8867 [2.000] -[kpt 15 11 3] 23.4913 [2.000] 25.2659 [0.000] 25.6370 [0.000] 26.6731 [0.000] 27.7952 [0.000] -[kpt 15 11 4] 36.7516 [0.000] 39.0339 [0.000] 40.4154 [0.000] 41.3342 [0.000] 42.1101 [0.000] +[kpt 15 12 0] -56.1928 [2.000] -56.1573 [2.000] -18.3491 [2.000] -18.0974 [2.000] -17.8677 [2.000] +[kpt 15 12 1] -17.7224 [2.000] -17.6982 [2.000] -17.6387 [2.000] 16.7206 [2.000] 18.2059 [2.000] +[kpt 15 12 2] 19.9205 [2.000] 20.7442 [2.000] 21.3546 [2.000] 22.2685 [2.000] 22.8867 [2.000] +[kpt 15 12 3] 23.4913 [2.000] 25.2659 [0.000] 25.6370 [0.000] 26.6731 [0.000] 27.7952 [0.000] +[kpt 15 12 4] 36.7516 [0.000] 39.0339 [0.000] 40.4154 [0.000] 41.3342 [0.000] 42.1122 [0.000] @@ -2245,11 +2269,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.214286 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.214286 0.357143 0.125000 -[kpt 16 11 0] -56.1867 [2.000] -56.1211 [2.000] -18.4115 [2.000] -18.1860 [2.000] -18.1230 [2.000] -[kpt 16 11 1] -17.8719 [2.000] -17.6948 [2.000] -17.6508 [2.000] 17.1036 [2.000] 19.1885 [2.000] -[kpt 16 11 2] 19.5691 [2.000] 20.1526 [2.000] 21.6227 [2.000] 22.1268 [2.000] 22.8844 [2.000] -[kpt 16 11 3] 24.3230 [0.000] 25.7862 [0.000] 26.3056 [0.000] 27.4872 [0.000] 31.7741 [0.000] -[kpt 16 11 4] 34.3010 [0.000] 37.4044 [0.000] 37.9178 [0.000] 39.4815 [0.000] 41.8692 [0.000] +[kpt 16 12 0] -56.1866 [2.000] -56.1210 [2.000] -18.4114 [2.000] -18.1859 [2.000] -18.1229 [2.000] +[kpt 16 12 1] -17.8718 [2.000] -17.6948 [2.000] -17.6507 [2.000] 17.1036 [2.000] 19.1885 [2.000] +[kpt 16 12 2] 19.5691 [2.000] 20.1526 [2.000] 21.6228 [2.000] 22.1268 [2.000] 22.8844 [2.000] +[kpt 16 12 3] 24.3231 [0.000] 25.7862 [0.000] 26.3056 [0.000] 27.4872 [0.000] 31.7742 [0.000] +[kpt 16 12 4] 34.3010 [0.000] 37.4044 [0.000] 37.9178 [0.000] 39.4815 [0.000] 41.8685 [0.000] @@ -2257,11 +2281,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.214286 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.214286 0.357143 0.375000 -[kpt 17 11 0] -56.1676 [2.000] -56.1404 [2.000] -18.4148 [2.000] -18.2936 [2.000] -17.9298 [2.000] -[kpt 17 11 1] -17.8699 [2.000] -17.7469 [2.000] -17.6832 [2.000] 17.6497 [2.000] 18.6706 [2.000] -[kpt 17 11 2] 19.8260 [2.000] 20.5142 [2.000] 21.2297 [2.000] 21.8362 [2.000] 22.9497 [2.000] -[kpt 17 11 3] 24.2517 [0.000] 26.1811 [0.000] 26.5392 [0.000] 27.1938 [0.000] 28.6923 [0.000] -[kpt 17 11 4] 36.1811 [0.000] 38.6293 [0.000] 39.9493 [0.000] 40.6714 [0.000] 41.4547 [0.000] +[kpt 17 12 0] -56.1675 [2.000] -56.1403 [2.000] -18.4147 [2.000] -18.2935 [2.000] -17.9298 [2.000] +[kpt 17 12 1] -17.8698 [2.000] -17.7468 [2.000] -17.6832 [2.000] 17.6497 [2.000] 18.6706 [2.000] +[kpt 17 12 2] 19.8260 [2.000] 20.5142 [2.000] 21.2297 [2.000] 21.8362 [2.000] 22.9497 [2.000] +[kpt 17 12 3] 24.2517 [0.000] 26.1811 [0.000] 26.5393 [0.000] 27.1938 [0.000] 28.6924 [0.000] +[kpt 17 12 4] 36.1811 [0.000] 38.6293 [0.000] 39.9504 [0.000] 40.6712 [0.000] 41.4486 [0.000] @@ -2269,11 +2293,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.214286 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.214286 0.500000 0.125000 -[kpt 18 11 0] -56.1504 [2.000] -56.1151 [2.000] -18.4050 [2.000] -18.3335 [2.000] -18.1131 [2.000] -[kpt 18 11 1] -18.0407 [2.000] -17.8528 [2.000] -17.7621 [2.000] 18.4854 [2.000] 18.9536 [2.000] -[kpt 18 11 2] 19.4060 [2.000] 20.1515 [2.000] 21.4880 [2.000] 22.1481 [2.000] 22.8660 [2.000] -[kpt 18 11 3] 25.4566 [0.000] 26.8060 [0.000] 27.4889 [0.000] 29.3286 [0.000] 32.2530 [0.000] -[kpt 18 11 4] 33.6233 [0.000] 34.1125 [0.000] 37.4741 [0.000] 39.2503 [0.000] 39.9009 [0.000] +[kpt 18 12 0] -56.1503 [2.000] -56.1150 [2.000] -18.4049 [2.000] -18.3335 [2.000] -18.1130 [2.000] +[kpt 18 12 1] -18.0407 [2.000] -17.8527 [2.000] -17.7621 [2.000] 18.4854 [2.000] 18.9536 [2.000] +[kpt 18 12 2] 19.4060 [2.000] 20.1515 [2.000] 21.4880 [2.000] 22.1482 [2.000] 22.8660 [2.000] +[kpt 18 12 3] 25.4566 [0.000] 26.8060 [0.000] 27.4889 [0.000] 29.3286 [0.000] 32.2530 [0.000] +[kpt 18 12 4] 33.6233 [0.000] 34.1125 [0.000] 37.4741 [0.000] 39.2504 [0.000] 39.9010 [0.000] @@ -2281,11 +2305,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.214286 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.214286 0.500000 0.375000 -[kpt 19 11 0] -56.1400 [2.000] -56.1254 [2.000] -18.4916 [2.000] -18.4446 [2.000] -18.0709 [2.000] -[kpt 19 11 1] -17.9851 [2.000] -17.8007 [2.000] -17.7032 [2.000] 18.3019 [2.000] 18.7155 [2.000] -[kpt 19 11 2] 19.9159 [2.000] 20.9134 [2.000] 21.0206 [2.000] 21.8711 [2.000] 23.0798 [2.000] -[kpt 19 11 3] 24.3491 [0.000] 26.6184 [0.000] 28.0830 [0.000] 29.6020 [0.000] 30.4862 [0.000] -[kpt 19 11 4] 34.2667 [0.000] 35.7011 [0.000] 38.0595 [0.000] 39.1589 [0.000] 40.1949 [0.000] +[kpt 19 12 0] -56.1400 [2.000] -56.1254 [2.000] -18.4915 [2.000] -18.4446 [2.000] -18.0709 [2.000] +[kpt 19 12 1] -17.9850 [2.000] -17.8007 [2.000] -17.7031 [2.000] 18.3019 [2.000] 18.7155 [2.000] +[kpt 19 12 2] 19.9159 [2.000] 20.9134 [2.000] 21.0206 [2.000] 21.8711 [2.000] 23.0798 [2.000] +[kpt 19 12 3] 24.3491 [0.000] 26.6184 [0.000] 28.0830 [0.000] 29.6020 [0.000] 30.4862 [0.000] +[kpt 19 12 4] 34.2667 [0.000] 35.7011 [0.000] 38.0596 [0.000] 39.1591 [0.000] 40.1950 [0.000] @@ -2293,11 +2317,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.214286 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.214286 -0.357143 0.125000 -[kpt 20 11 0] -56.1385 [2.000] -56.1165 [2.000] -18.4531 [2.000] -18.3069 [2.000] -18.1580 [2.000] -[kpt 20 11 1] -18.0113 [2.000] -17.9073 [2.000] -17.8101 [2.000] 18.3858 [2.000] 19.1664 [2.000] -[kpt 20 11 2] 19.3046 [2.000] 20.3840 [2.000] 21.4056 [2.000] 22.1366 [2.000] 23.3253 [2.000] -[kpt 20 11 3] 26.2844 [0.000] 26.7393 [0.000] 27.4606 [0.000] 30.0653 [0.000] 30.8671 [0.000] -[kpt 20 11 4] 33.0278 [0.000] 35.2134 [0.000] 37.2975 [0.000] 39.1210 [0.000] 39.5916 [0.000] +[kpt 20 12 0] -56.1384 [2.000] -56.1164 [2.000] -18.4530 [2.000] -18.3068 [2.000] -18.1580 [2.000] +[kpt 20 12 1] -18.0113 [2.000] -17.9072 [2.000] -17.8100 [2.000] 18.3858 [2.000] 19.1665 [2.000] +[kpt 20 12 2] 19.3046 [2.000] 20.3840 [2.000] 21.4056 [2.000] 22.1366 [2.000] 23.3253 [2.000] +[kpt 20 12 3] 26.2844 [0.000] 26.7393 [0.000] 27.4607 [0.000] 30.0653 [0.000] 30.8671 [0.000] +[kpt 20 12 4] 33.0278 [0.000] 35.2134 [0.000] 37.2975 [0.000] 39.1210 [0.000] 39.5915 [0.000] @@ -2305,11 +2329,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.214286 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.214286 -0.357143 0.375000 -[kpt 21 11 0] -56.1321 [2.000] -56.1229 [2.000] -18.5177 [2.000] -18.4621 [2.000] -18.1321 [2.000] -[kpt 21 11 1] -18.0164 [2.000] -17.7884 [2.000] -17.7160 [2.000] 18.2520 [2.000] 18.9592 [2.000] -[kpt 21 11 2] 19.8027 [2.000] 20.6109 [2.000] 20.9914 [2.000] 22.2090 [2.000] 23.6791 [1.499] -[kpt 21 11 3] 24.5569 [0.000] 26.7806 [0.000] 27.6338 [0.000] 30.7166 [0.000] 31.3214 [0.000] -[kpt 21 11 4] 33.8367 [0.000] 34.7385 [0.000] 36.6026 [0.000] 38.7394 [0.000] 40.8325 [0.000] +[kpt 21 12 0] -56.1320 [2.000] -56.1228 [2.000] -18.5177 [2.000] -18.4620 [2.000] -18.1320 [2.000] +[kpt 21 12 1] -18.0164 [2.000] -17.7884 [2.000] -17.7160 [2.000] 18.2520 [2.000] 18.9592 [2.000] +[kpt 21 12 2] 19.8027 [2.000] 20.6109 [2.000] 20.9914 [2.000] 22.2090 [2.000] 23.6791 [1.499] +[kpt 21 12 3] 24.5569 [0.000] 26.7807 [0.000] 27.6339 [0.000] 30.7166 [0.000] 31.3214 [0.000] +[kpt 21 12 4] 33.8367 [0.000] 34.7385 [0.000] 36.6026 [0.000] 38.7394 [0.000] 40.8321 [0.000] @@ -2317,11 +2341,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.214286 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.214286 -0.214286 0.125000 -[kpt 22 11 0] -56.1677 [2.000] -56.1167 [2.000] -18.3730 [2.000] -18.2964 [2.000] -18.1463 [2.000] -[kpt 22 11 1] -17.9574 [2.000] -17.7788 [2.000] -17.7028 [2.000] 17.9961 [2.000] 19.0444 [2.000] -[kpt 22 11 2] 19.7028 [2.000] 19.7900 [2.000] 21.5015 [2.000] 22.3112 [2.000] 22.5216 [2.000] -[kpt 22 11 3] 24.7708 [0.000] 26.8296 [0.000] 26.8854 [0.000] 28.1820 [0.000] 32.5217 [0.000] -[kpt 22 11 4] 33.9225 [0.000] 35.7736 [0.000] 36.8624 [0.000] 39.3852 [0.000] 41.2485 [0.000] +[kpt 22 12 0] -56.1676 [2.000] -56.1166 [2.000] -18.3730 [2.000] -18.2963 [2.000] -18.1463 [2.000] +[kpt 22 12 1] -17.9573 [2.000] -17.7788 [2.000] -17.7028 [2.000] 17.9961 [2.000] 19.0445 [2.000] +[kpt 22 12 2] 19.7028 [2.000] 19.7900 [2.000] 21.5015 [2.000] 22.3112 [2.000] 22.5216 [2.000] +[kpt 22 12 3] 24.7708 [0.000] 26.8296 [0.000] 26.8854 [0.000] 28.1820 [0.000] 32.5217 [0.000] +[kpt 22 12 4] 33.9225 [0.000] 35.7736 [0.000] 36.8624 [0.000] 39.3852 [0.000] 41.2481 [0.000] @@ -2329,11 +2353,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.214286 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.214286 -0.214286 0.375000 -[kpt 23 11 0] -56.1528 [2.000] -56.1316 [2.000] -18.4560 [2.000] -18.3863 [2.000] -17.9761 [2.000] -[kpt 23 11 1] -17.9460 [2.000] -17.7931 [2.000] -17.6910 [2.000] 18.1388 [2.000] 18.5946 [2.000] -[kpt 23 11 2] 20.1327 [2.000] 20.5149 [2.000] 21.4522 [2.000] 21.5033 [2.000] 22.7210 [2.000] -[kpt 23 11 3] 24.3188 [0.000] 26.4139 [0.000] 27.7537 [0.000] 28.3128 [0.000] 29.2841 [0.000] -[kpt 23 11 4] 35.4735 [0.000] 37.1595 [0.000] 39.2297 [0.000] 40.0937 [0.000] 40.1916 [0.000] +[kpt 23 12 0] -56.1527 [2.000] -56.1315 [2.000] -18.4560 [2.000] -18.3863 [2.000] -17.9760 [2.000] +[kpt 23 12 1] -17.9459 [2.000] -17.7931 [2.000] -17.6909 [2.000] 18.1388 [2.000] 18.5946 [2.000] +[kpt 23 12 2] 20.1327 [2.000] 20.5149 [2.000] 21.4522 [2.000] 21.5033 [2.000] 22.7210 [2.000] +[kpt 23 12 3] 24.3189 [0.000] 26.4139 [0.000] 27.7537 [0.000] 28.3128 [0.000] 29.2842 [0.000] +[kpt 23 12 4] 35.4736 [0.000] 37.1595 [0.000] 39.2297 [0.000] 40.0949 [0.000] 40.1916 [0.000] @@ -2341,11 +2365,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.214286 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.357143 0.357143 0.125000 -[kpt 24 11 0] -56.1737 [2.000] -56.1179 [2.000] -18.4541 [2.000] -18.2665 [2.000] -18.1969 [2.000] -[kpt 24 11 1] -17.8866 [2.000] -17.6988 [2.000] -17.6444 [2.000] 17.2393 [2.000] 18.2699 [2.000] -[kpt 24 11 2] 19.2920 [2.000] 20.7296 [2.000] 22.1686 [2.000] 22.3584 [2.000] 22.9312 [2.000] -[kpt 24 11 3] 26.1271 [0.000] 26.1546 [0.000] 26.3811 [0.000] 27.7347 [0.000] 31.7807 [0.000] -[kpt 24 11 4] 33.8421 [0.000] 36.1929 [0.000] 38.0102 [0.000] 38.2182 [0.000] 40.5411 [0.000] +[kpt 24 12 0] -56.1736 [2.000] -56.1178 [2.000] -18.4540 [2.000] -18.2665 [2.000] -18.1968 [2.000] +[kpt 24 12 1] -17.8866 [2.000] -17.6987 [2.000] -17.6443 [2.000] 17.2393 [2.000] 18.2699 [2.000] +[kpt 24 12 2] 19.2920 [2.000] 20.7296 [2.000] 22.1686 [2.000] 22.3584 [2.000] 22.9312 [2.000] +[kpt 24 12 3] 26.1271 [0.000] 26.1546 [0.000] 26.3811 [0.000] 27.7347 [0.000] 31.7807 [0.000] +[kpt 24 12 4] 33.8421 [0.000] 36.1929 [0.000] 38.0102 [0.000] 38.2182 [0.000] 40.5411 [0.000] @@ -2353,11 +2377,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.357143 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.357143 0.357143 0.375000 -[kpt 25 11 0] -56.1574 [2.000] -56.1343 [2.000] -18.5166 [2.000] -18.4123 [2.000] -17.9364 [2.000] -[kpt 25 11 1] -17.8166 [2.000] -17.7445 [2.000] -17.7163 [2.000] 17.3281 [2.000] 18.1311 [2.000] -[kpt 25 11 2] 19.5171 [2.000] 20.2216 [2.000] 22.5929 [2.000] 23.1592 [2.000] 23.4062 [2.000] -[kpt 25 11 3] 24.8401 [0.000] 26.5466 [0.000] 26.5538 [0.000] 27.1617 [0.000] 28.6366 [0.000] -[kpt 25 11 4] 34.9932 [0.000] 37.3387 [0.000] 39.2818 [0.000] 40.8693 [0.000] 40.8744 [0.000] +[kpt 25 12 0] -56.1573 [2.000] -56.1342 [2.000] -18.5166 [2.000] -18.4123 [2.000] -17.9364 [2.000] +[kpt 25 12 1] -17.8166 [2.000] -17.7445 [2.000] -17.7163 [2.000] 17.3281 [2.000] 18.1311 [2.000] +[kpt 25 12 2] 19.5171 [2.000] 20.2216 [2.000] 22.5929 [2.000] 23.1592 [2.000] 23.4062 [2.000] +[kpt 25 12 3] 24.8402 [0.000] 26.5466 [0.000] 26.5538 [0.000] 27.1617 [0.000] 28.6366 [0.000] +[kpt 25 12 4] 34.9932 [0.000] 37.3387 [0.000] 39.2818 [0.000] 40.8696 [0.000] 40.8745 [0.000] @@ -2365,11 +2389,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.357143 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.357143 0.500000 0.125000 -[kpt 26 11 0] -56.1503 [2.000] -56.1152 [2.000] -18.4893 [2.000] -18.3298 [2.000] -18.1386 [2.000] -[kpt 26 11 1] -17.9927 [2.000] -17.8055 [2.000] -17.7439 [2.000] 17.9912 [2.000] 18.6089 [2.000] -[kpt 26 11 2] 19.1619 [2.000] 20.5370 [2.000] 21.5969 [2.000] 22.5731 [2.000] 23.0421 [2.000] -[kpt 26 11 3] 26.1954 [0.000] 27.0374 [0.000] 27.4940 [0.000] 29.2205 [0.000] 31.9192 [0.000] -[kpt 26 11 4] 33.3888 [0.000] 34.6524 [0.000] 36.6775 [0.000] 38.3824 [0.000] 39.3025 [0.000] +[kpt 26 12 0] -56.1502 [2.000] -56.1151 [2.000] -18.4893 [2.000] -18.3297 [2.000] -18.1386 [2.000] +[kpt 26 12 1] -17.9926 [2.000] -17.8055 [2.000] -17.7439 [2.000] 17.9912 [2.000] 18.6089 [2.000] +[kpt 26 12 2] 19.1619 [2.000] 20.5370 [2.000] 21.5970 [2.000] 22.5731 [2.000] 23.0421 [2.000] +[kpt 26 12 3] 26.1954 [0.000] 27.0374 [0.000] 27.4940 [0.000] 29.2205 [0.000] 31.9192 [0.000] +[kpt 26 12 4] 33.3888 [0.000] 34.6524 [0.000] 36.6776 [0.000] 38.3823 [0.000] 39.3026 [0.000] @@ -2377,11 +2401,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.357143 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.357143 0.500000 0.375000 -[kpt 27 11 0] -56.1400 [2.000] -56.1255 [2.000] -18.5575 [2.000] -18.4840 [2.000] -18.0187 [2.000] -[kpt 27 11 1] -17.9096 [2.000] -17.8099 [2.000] -17.7090 [2.000] 17.7525 [2.000] 18.4883 [2.000] -[kpt 27 11 2] 19.5752 [2.000] 20.4682 [2.000] 21.5467 [2.000] 22.9011 [2.000] 23.7778 [0.000] -[kpt 27 11 3] 24.7578 [0.000] 26.7023 [0.000] 28.0147 [0.000] 29.1457 [0.000] 30.1151 [0.000] -[kpt 27 11 4] 33.9038 [0.000] 35.3657 [0.000] 37.8499 [0.000] 39.7994 [0.000] 40.2138 [0.000] +[kpt 27 12 0] -56.1399 [2.000] -56.1254 [2.000] -18.5574 [2.000] -18.4839 [2.000] -18.0187 [2.000] +[kpt 27 12 1] -17.9095 [2.000] -17.8098 [2.000] -17.7089 [2.000] 17.7525 [2.000] 18.4883 [2.000] +[kpt 27 12 2] 19.5752 [2.000] 20.4682 [2.000] 21.5467 [2.000] 22.9011 [2.000] 23.7778 [0.000] +[kpt 27 12 3] 24.7579 [0.000] 26.7023 [0.000] 28.0147 [0.000] 29.1457 [0.000] 30.1151 [0.000] +[kpt 27 12 4] 33.9038 [0.000] 35.3658 [0.000] 37.8500 [0.000] 39.8000 [0.000] 40.2127 [0.000] @@ -2389,11 +2413,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.357143 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.357143 -0.357143 0.125000 -[kpt 28 11 0] -56.1289 [2.000] -56.1202 [2.000] -18.3868 [2.000] -18.2607 [2.000] -18.2472 [2.000] -[kpt 28 11 1] -18.0061 [2.000] -17.9541 [2.000] -17.8744 [2.000] 18.6168 [2.000] 19.4461 [2.000] -[kpt 28 11 2] 19.6236 [2.000] 20.2999 [2.000] 21.4489 [2.000] 21.6921 [2.000] 23.5214 [2.000] -[kpt 28 11 3] 26.4748 [0.000] 26.5500 [0.000] 27.0157 [0.000] 30.2287 [0.000] 30.2839 [0.000] -[kpt 28 11 4] 32.5014 [0.000] 37.1486 [0.000] 37.6227 [0.000] 39.0865 [0.000] 40.3311 [0.000] +[kpt 28 12 0] -56.1288 [2.000] -56.1201 [2.000] -18.3868 [2.000] -18.2606 [2.000] -18.2472 [2.000] +[kpt 28 12 1] -18.0060 [2.000] -17.9540 [2.000] -17.8744 [2.000] 18.6168 [2.000] 19.4462 [2.000] +[kpt 28 12 2] 19.6236 [2.000] 20.2999 [2.000] 21.4489 [2.000] 21.6921 [2.000] 23.5214 [2.000] +[kpt 28 12 3] 26.4749 [0.000] 26.5500 [0.000] 27.0157 [0.000] 30.2287 [0.000] 30.2839 [0.000] +[kpt 28 12 4] 32.5014 [0.000] 37.1486 [0.000] 37.6227 [0.000] 39.0864 [0.000] 40.3301 [0.000] @@ -2401,11 +2425,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.357143 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.357143 -0.357143 0.375000 -[kpt 29 11 0] -56.1263 [2.000] -56.1228 [2.000] -18.4512 [2.000] -18.4254 [2.000] -18.2370 [2.000] -[kpt 29 11 1] -18.1069 [2.000] -17.7613 [2.000] -17.7321 [2.000] 18.8741 [2.000] 19.2611 [2.000] -[kpt 29 11 2] 19.8143 [2.000] 20.1567 [2.000] 21.4437 [2.000] 21.6079 [2.000] 23.4974 [2.000] -[kpt 29 11 3] 24.4011 [0.000] 26.8154 [0.000] 27.1364 [0.000] 31.6417 [0.000] 31.9615 [0.000] -[kpt 29 11 4] 34.3044 [0.000] 35.0970 [0.000] 35.4354 [0.000] 37.3342 [0.000] 42.1489 [0.000] +[kpt 29 12 0] -56.1262 [2.000] -56.1227 [2.000] -18.4512 [2.000] -18.4253 [2.000] -18.2370 [2.000] +[kpt 29 12 1] -18.1069 [2.000] -17.7613 [2.000] -17.7320 [2.000] 18.8741 [2.000] 19.2611 [2.000] +[kpt 29 12 2] 19.8143 [2.000] 20.1567 [2.000] 21.4437 [2.000] 21.6079 [2.000] 23.4974 [2.000] +[kpt 29 12 3] 24.4011 [0.000] 26.8154 [0.000] 27.1364 [0.000] 31.6417 [0.000] 31.9616 [0.000] +[kpt 29 12 4] 34.3044 [0.000] 35.0971 [0.000] 35.4354 [0.000] 37.3342 [0.000] 42.1492 [0.000] @@ -2413,11 +2437,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.357143 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.500000 0.500000 0.125000 -[kpt 30 11 0] -56.1502 [2.000] -56.1153 [2.000] -18.5746 [2.000] -18.3901 [2.000] -18.1310 [2.000] -[kpt 30 11 1] -17.9320 [2.000] -17.7848 [2.000] -17.6743 [2.000] 17.5176 [2.000] 17.8445 [2.000] -[kpt 30 11 2] 19.0347 [2.000] 20.8027 [2.000] 21.8956 [2.000] 22.9736 [2.000] 23.4525 [2.000] -[kpt 30 11 3] 27.3395 [0.000] 27.7069 [0.000] 28.0500 [0.000] 29.2642 [0.000] 30.3948 [0.000] -[kpt 30 11 4] 33.4821 [0.000] 35.0937 [0.000] 36.2184 [0.000] 37.2869 [0.000] 37.3287 [0.000] +[kpt 30 12 0] -56.1501 [2.000] -56.1152 [2.000] -18.5745 [2.000] -18.3900 [2.000] -18.1309 [2.000] +[kpt 30 12 1] -17.9319 [2.000] -17.7847 [2.000] -17.6742 [2.000] 17.5177 [2.000] 17.8445 [2.000] +[kpt 30 12 2] 19.0347 [2.000] 20.8027 [2.000] 21.8956 [2.000] 22.9736 [2.000] 23.4525 [2.000] +[kpt 30 12 3] 27.3396 [0.000] 27.7069 [0.000] 28.0501 [0.000] 29.2642 [0.000] 30.3948 [0.000] +[kpt 30 12 4] 33.4821 [0.000] 35.0938 [0.000] 36.2185 [0.000] 37.2869 [0.000] 37.3287 [0.000] @@ -2425,19 +2449,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.500000 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.500000 0.500000 0.375000 -[kpt 31 11 0] -56.1400 [2.000] -56.1255 [2.000] -18.6381 [2.000] -18.5539 [2.000] -17.9053 [2.000] -[kpt 31 11 1] -17.8576 [2.000] -17.7693 [2.000] -17.7509 [2.000] 17.1994 [2.000] 17.8467 [2.000] -[kpt 31 11 2] 19.4113 [2.000] 19.8972 [2.000] 23.0603 [2.000] 23.4777 [2.000] 25.1589 [0.000] -[kpt 31 11 3] 25.2272 [0.000] 27.7634 [0.000] 27.8510 [0.000] 27.9324 [0.000] 29.1652 [0.000] -[kpt 31 11 4] 33.4944 [0.000] 33.9843 [0.000] 39.1905 [0.000] 39.3371 [0.000] 39.3520 [0.000] +[kpt 31 12 0] -56.1399 [2.000] -56.1254 [2.000] -18.6380 [2.000] -18.5539 [2.000] -17.9052 [2.000] +[kpt 31 12 1] -17.8576 [2.000] -17.7693 [2.000] -17.7508 [2.000] 17.1994 [2.000] 17.8467 [2.000] +[kpt 31 12 2] 19.4113 [2.000] 19.8972 [2.000] 23.0604 [2.000] 23.4777 [2.000] 25.1589 [0.000] +[kpt 31 12 3] 25.2272 [0.000] 27.7635 [0.000] 27.8511 [0.000] 27.9324 [0.000] 29.1652 [0.000] +[kpt 31 12 4] 33.4945 [0.000] 33.9843 [0.000] 39.1910 [0.000] 39.3372 [0.000] 39.3520 [0.000] Total charge in supercell = 30.00000000 - volume and energy per atom = 14.93247961 -2174.86849789 eV + volume and energy per atom = 14.93247961 -2174.86851615 eV - Vdd took 0.000117 seconds + Vdd took 0.000156 seconds WriteRestart: Output file given as /dev/null, no restart data written ... @@ -2446,8 +2470,8 @@ WriteRestart: Output file given as /dev/null, no restart data written ... Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 Re 0.0000000 0.0000000 0.0000000 -0.000 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 2 Re 2.6214942 1.5135204 4.2329204 0.000 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 1 Re 0.0000000 0.0000000 0.0000000 -0.000 -0.0000000 0.0000000 0.0000000 1 1 1 +@ION 2 Re 2.6214942 1.5135204 4.2329204 0.000 0.0000000 -0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 @@ -2465,127 +2489,124 @@ WriteRestart: Output file given as /dev/null, no restart data written ... --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 14.80 1.35 +1-TOTAL 27.15 2.26 ----------------------------------------------------------------------------- - 1-TOTAL: Init 1.74 0.16 - 1-TOTAL: run 13.05 1.19 + 1-TOTAL: Init 4.17 0.35 + 1-TOTAL: run 22.98 1.91 --------------------------------------------------------------------------- - 1-TOTAL: run: Force 0.22 0.02 - 1-TOTAL: run: Scf steps 12.72 1.16 + 1-TOTAL: run: Force 0.32 0.03 + 1-TOTAL: run: Scf steps 22.32 1.86 -2-Force 0.22 0.02 +2-Force 0.32 0.03 ----------------------------------------------------------------------------- 2-Force: core correction 0.00 0.00 - 2-Force: corrections 0.05 0.00 - 2-Force: ion-ion 0.00 0.00 + 2-Force: corrections 0.08 0.01 + 2-Force: ion-ion 0.01 0.00 2-Force: local 0.01 0.00 - 2-Force: non-local 0.16 0.01 - 2-Force: non-local-betaxpsi 0.06 0.01 - 2-Force: non-local-get gamma 0.00 0.00 + 2-Force: non-local 0.23 0.02 + 2-Force: non-local-betaxpsi 0.06 0.00 + 2-Force: non-local-get gamma 0.01 0.00 2-Force: non-local-nlforce_par_Q 0.00 0.00 2-Force: non-local-nlforce_par_gamma 0.00 0.00 2-Force: non-local-nlforce_par_omega 0.00 0.00 - 2-Force: non-local-partial gamma 0.00 0.00 + 2-Force: non-local-partial gamma 0.02 0.00 2-Force: non-local-veff grad 0.00 0.00 2-Force: symmetrization 0.00 0.00 -2-Init 1.74 0.16 +2-Init 4.17 0.35 ----------------------------------------------------------------------------- - 2-Init: GetNewRho 0.26 0.02 - 2-Init: KpointClass 0.64 0.06 - 2-Init: LcaoGetPsi 0.05 0.00 - 2-Init: LcaoGetRho 0.05 0.00 - 2-Init: ReinitIonicPotentials 0.15 0.01 - 2-Init: betaxpsi 0.03 0.00 + 2-Init: KpointClass 0.52 0.04 + 2-Init: LcaoGetPsi 2.13 0.18 + 2-Init: LcaoGetRho 0.07 0.01 + 2-Init: ReinitIonicPotentials 0.14 0.01 + 2-Init: betaxpsi 0.04 0.00 2-Init: exchange/correlation 0.02 0.00 2-Init: hartree 0.01 0.00 - 2-Init: normalization 0.01 0.00 - 2-Init: radial potentials 0.22 0.02 - 2-Init: subdiag 0.17 0.02 - 2-Init: weights 0.05 0.00 + 2-Init: normalization 0.00 0.00 + 2-Init: radial potentials 0.21 0.02 + 2-Init: subdiag 0.23 0.02 + 2-Init: weights 0.06 0.00 -2-Scf steps 12.72 1.16 +2-Scf steps 22.32 1.86 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 8.43 0.77 - 2-Scf steps: GetNewRho 2.58 0.23 + 2-Scf steps: Davidson 15.15 1.26 + 2-Scf steps: GetNewRho 2.98 0.25 2-Scf steps: Hartree 0.16 0.01 - 2-Scf steps: MgridSubspace 0.96 0.09 - 2-Scf steps: MixRho 0.02 0.00 - 2-Scf steps: exchange/correlation 0.20 0.02 + 2-Scf steps: MgridSubspace 1.34 0.11 + 2-Scf steps: MixRho 0.08 0.01 + 2-Scf steps: exchange/correlation 0.26 0.02 -3-MgridSubspace 0.96 0.09 +3-MgridSubspace 1.34 0.11 ----------------------------------------------------------------------------- 3-MgridSubspace: AppNls 0.04 0.00 - 3-MgridSubspace: Beta x psi 0.05 0.00 - 3-MgridSubspace: Diagonalization 0.10 0.01 - 3-MgridSubspace: Mg_eig 0.75 0.07 + 3-MgridSubspace: Beta x psi 0.11 0.01 + 3-MgridSubspace: Diagonalization 0.14 0.01 + 3-MgridSubspace: Mg_eig 1.05 0.09 -3-ReinitIonicPotentials 0.15 0.01 +3-ReinitIonicPotentials 0.14 0.01 ----------------------------------------------------------------------------- - 3-ReinitIonicPotentials: GetNlop 0.03 0.00 + 3-ReinitIonicPotentials: GetNlop 0.02 0.00 3-ReinitIonicPotentials: GetWeight 0.12 0.01 3-ReinitIonicPotentials: get_QI 0.00 0.00 3-ReinitIonicPotentials: get_qqq 0.00 0.00 3-ReinitIonicPotentials: init_nuc 0.01 0.00 -4-Diagonalization 0.27 0.02 +4-Diagonalization 0.37 0.03 ----------------------------------------------------------------------------- - 4-Diagonalization: Eigensolver 0.00 0.00 - 4-Diagonalization: Hpsi 0.23 0.02 - 4-Diagonalization: Update orbitals 0.01 0.00 - 4-Diagonalization: dsygvx/zhegvx/folded 0.00 0.00 - 4-Diagonalization: lapack 0.00 0.00 - 4-Diagonalization: matrix setup/reduce 0.03 0.00 - -5-Functional 0.21 0.02 + 4-Diagonalization: Eigensolver 0.05 0.00 + 4-Diagonalization: Hpsi 0.27 0.02 + 4-Diagonalization: Update orbitals 0.02 0.00 + 4-Diagonalization: dsygvx/zhegvx/folded 0.04 0.00 + 4-Diagonalization: lapack 0.05 0.00 + 4-Diagonalization: matrix setup/reduce 0.04 0.00 + +5-Functional 0.28 0.02 ----------------------------------------------------------------------------- 5-Functional: apply gradient 0.03 0.00 5-Functional: apply laplacian 0.01 0.00 - 5-Functional: libxc 0.09 0.01 - 5-Functional: vxc 0.21 0.02 - 5-Functional: vxc grad 0.13 0.01 - 5-Functional: vxc local 0.03 0.00 + 5-Functional: libxc 0.15 0.01 + 5-Functional: vxc 0.28 0.02 + 5-Functional: vxc grad 0.19 0.02 + 5-Functional: vxc local 0.04 0.00 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 8.43 0.77 +6-Davidson 15.15 1.26 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 0.77 0.07 - 6-Davidson: apply hamiltonian 2.50 0.23 - 6-Davidson: diagonalization 0.23 0.02 - 6-Davidson: generate residuals 0.41 0.04 - 6-Davidson: matrix setup/reduce 0.74 0.07 - 6-Davidson: normalization 0.19 0.02 - 6-Davidson: precondition 3.15 0.29 - 6-Davidson: refresh h_psi and s_psi 0.05 0.00 - 6-Davidson: reset hr,sr,vr 0.00 0.00 - 6-Davidson: rotate orbitals 0.18 0.02 - -AppNls 0.75 0.07 + 6-Davidson: Betaxpsi 0.95 0.08 + 6-Davidson: apply hamiltonian 5.15 0.43 + 6-Davidson: diagonalization 0.95 0.08 + 6-Davidson: generate residuals 0.47 0.04 + 6-Davidson: matrix setup/reduce 0.86 0.07 + 6-Davidson: normalization 0.04 0.00 + 6-Davidson: precondition 6.02 0.50 + 6-Davidson: rotate orbitals 0.21 0.02 + +AppNls 0.97 0.08 ----------------------------------------------------------------------------- - AppNls: data_rearrange 0.01 0.00 + AppNls: data_rearrange 0.00 0.00 --------------------------------------------------------------------------- - AppNls: data_rearrange: alloc and zeros 0.01 0.00 + AppNls: data_rearrange: alloc and zeros 0.00 0.00 AppNls: data_rearrange: dnm 0.00 0.00 AppNls: data_rearrange: sint 0.00 0.00 - AppNls: nv 0.48 0.04 + AppNls: nv 0.84 0.07 AppNls: nv_work 0.00 0.00 -App_gradient 0.12 0.01 +App_gradient 0.17 0.01 -Compute Hpsi 0.23 0.02 +Compute Hpsi 0.27 0.02 ----------------------------------------------------------------------------- - Compute Hpsi: AppNls 0.04 0.00 - Compute Hpsi: Threaded Apply H 0.18 0.02 + Compute Hpsi: AppNls 0.05 0.00 + Compute Hpsi: Threaded Apply H 0.22 0.02 -GlobalSums 0.12 0.01 +GlobalSums 0.13 0.01 -Init 1.10 0.10 +Init 3.65 0.30 -Init Voronoi 0.05 0.00 +Init Voronoi 0.07 0.01 -Mix rho 0.02 0.00 +Mix rho 0.08 0.01 ----------------------------------------------------------------------------- - Mix rho: Broyden 0.02 0.00 + Mix rho: Broyden 0.07 0.01 Mix rho: Linear 0.00 0.00 Orbital 0.01 0.00 @@ -2593,20 +2614,20 @@ Orbital 0.01 0.00 Orbital: phase and set 0.01 0.00 Orbital: proj cal 0.01 0.00 -VhPfft 0.09 0.01 +VhPfft 0.08 0.01 Weight 0.04 0.00 -radial beta 0.18 0.02 +radial beta 0.15 0.01 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 0.20 0.20 0.20 +GlobalSums 0.25 0.25 0.25 ----------------------------------------------------------------------------- -Mg_eig 0.75 0.75 0.75 +Mg_eig 0.86 0.86 0.86 ----------------------------------------------------------------------------- - Mg_eig: apply hamiltonian 0.50 0.50 0.50 - Mg_eig: mgrid_solv 0.15 0.15 0.15 + Mg_eig: apply hamiltonian 0.58 0.58 0.58 + Mg_eig: mgrid_solv 0.22 0.22 0.22 diff --git a/tests/RMG/Si-8atoms_EXX_kpoints/input b/tests/RMG/Si-8atoms_EXX_kpoints/input index f4c3b0fe9..ef9df74c1 100644 --- a/tests/RMG/Si-8atoms_EXX_kpoints/input +++ b/tests/RMG/Si-8atoms_EXX_kpoints/input @@ -1,6 +1,6 @@ # Description of run. description="Si bulk" -test_energy = "-31.58008457" +test_energy = "-31.58005787" test_energy_tolerance = "5.0e-7" #spin_polarization="true" diff --git a/tests/RMG/Si-8atoms_EXX_kpoints/input.ref.log b/tests/RMG/Si-8atoms_EXX_kpoints/input.ref.log index 1df950589..523130f39 100644 --- a/tests/RMG/Si-8atoms_EXX_kpoints/input.ref.log +++ b/tests/RMG/Si-8atoms_EXX_kpoints/input.ref.log @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: v5.3.0_46_gd7d714f1 -Build Date: Jun 6 2023 13:39:29 -Start time: Tue Jun 6 14:06:42 2023 +Code Revision: 6.1.0-develop-97c024da +Build Date: Jun 20 2024 17:43:18 +Start time: Thu Jun 20 17:49:58 2024 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -108,11 +108,14 @@ SCF Cycle Settings Hartree Solver: PFFT Interpolation type: FFT +Adaptive Interpolation + On: cmix 0.677411986 + Finite Difference parameters Kohn Sham FD Order: 8 Force Gradient Order: 8 Adaptive Finite Differencing: On - Adaptive CFAC: 0.321416496 + Adaptive CFAC: 0.341162244 Subspace Diagonalization Options Frequency: every 1 SCF step(s) @@ -203,12 +206,12 @@ Diagonalization using lapack for step=0 count=5 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 -1 0] -5.9135 [2.000] -1.7214 [2.000] -1.7214 [2.000] -1.7214 [2.000] -1.7214 [2.000] -[kpt 0 -1 1] -1.7214 [2.000] -1.7214 [2.000] 3.2423 [2.000] 3.2423 [2.000] 3.2423 [2.000] +[kpt 0 -1 0] -5.9134 [2.000] -1.7213 [2.000] -1.7213 [2.000] -1.7213 [2.000] -1.7213 [2.000] +[kpt 0 -1 1] -1.7213 [2.000] -1.7213 [2.000] 3.2423 [2.000] 3.2423 [2.000] 3.2423 [2.000] [kpt 0 -1 2] 3.2423 [2.000] 3.2423 [2.000] 3.2423 [2.000] 6.5328 [2.000] 6.5328 [2.000] -[kpt 0 -1 3] 6.5328 [2.000] 9.4688 [0.000] 9.4688 [0.000] 9.4688 [0.000] 9.5182 [0.000] -[kpt 0 -1 4] 9.5182 [0.000] 9.5182 [0.000] 9.5182 [0.000] 9.5182 [0.000] 9.5182 [0.000] -[kpt 0 -1 5] 9.8844 [0.000] 17.3090 [0.000] 17.3090 [0.000] 17.3090 [0.000] 17.3090 [0.000] +[kpt 0 -1 3] 6.5328 [2.000] 9.4688 [0.000] 9.4688 [0.000] 9.4688 [0.000] 9.5184 [0.000] +[kpt 0 -1 4] 9.5184 [0.000] 9.5184 [0.000] 9.5184 [0.000] 9.5184 [0.000] 9.5184 [0.000] +[kpt 0 -1 5] 9.8846 [0.000] 17.3090 [0.000] 17.3090 [0.000] 17.3090 [0.000] 17.3090 [0.000] [kpt 0 -1 6] 17.3090 [0.000] 17.3090 [0.000] @@ -216,13 +219,13 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 -1 0] -5.6354 [2.000] -3.4718 [2.000] -1.6653 [2.000] -1.6653 [2.000] -1.6653 [2.000] -[kpt 1 -1 1] -1.6653 [2.000] 0.3450 [2.000] 2.7423 [2.000] 2.7423 [2.000] 2.7423 [2.000] -[kpt 1 -1 2] 2.7423 [2.000] 3.5062 [2.000] 3.5062 [2.000] 5.0171 [2.000] 5.5492 [2.000] -[kpt 1 -1 3] 5.5492 [2.000] 8.5995 [0.000] 9.1345 [0.000] 10.9553 [0.000] 10.9553 [0.000] -[kpt 1 -1 4] 11.0639 [0.000] 11.0639 [0.000] 11.0639 [0.000] 11.0639 [0.000] 11.1928 [0.000] -[kpt 1 -1 5] 11.3171 [0.000] 16.1943 [0.000] 16.1943 [0.000] 16.6152 [0.000] 16.6152 [0.000] -[kpt 1 -1 6] 16.6152 [0.000] 16.6152 [0.000] +[kpt 1 -1 0] -5.6354 [2.000] -3.4717 [2.000] -1.6652 [2.000] -1.6652 [2.000] -1.6652 [2.000] +[kpt 1 -1 1] -1.6652 [2.000] 0.3451 [2.000] 2.7423 [2.000] 2.7423 [2.000] 2.7423 [2.000] +[kpt 1 -1 2] 2.7423 [2.000] 3.5062 [2.000] 3.5062 [2.000] 5.0171 [2.000] 5.5493 [2.000] +[kpt 1 -1 3] 5.5493 [2.000] 8.5995 [0.000] 9.1345 [0.000] 10.9553 [0.000] 10.9553 [0.000] +[kpt 1 -1 4] 11.0640 [0.000] 11.0640 [0.000] 11.0640 [0.000] 11.0640 [0.000] 11.1929 [0.000] +[kpt 1 -1 5] 11.3173 [0.000] 16.1943 [0.000] 16.1943 [0.000] 16.6153 [0.000] 16.6153 [0.000] +[kpt 1 -1 6] 16.6153 [0.000] 16.6153 [0.000] @@ -231,9 +234,9 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0 [kpt 2 -1 0] -4.8065 [2.000] -4.8065 [2.000] -1.6045 [2.000] -1.6045 [2.000] -1.6045 [2.000] [kpt 2 -1 1] -1.6045 [2.000] 2.3341 [2.000] 2.3341 [2.000] 2.3341 [2.000] 2.3341 [2.000] -[kpt 2 -1 2] 2.6477 [2.000] 2.6478 [2.000] 4.2977 [2.000] 4.2977 [2.000] 4.2977 [2.000] -[kpt 2 -1 3] 4.2977 [2.000] 8.6343 [0.000] 8.6344 [0.000] 12.2679 [0.000] 12.2680 [0.000] -[kpt 2 -1 4] 13.3417 [0.000] 13.3417 [0.000] 13.3417 [0.000] 13.3417 [0.000] 13.6321 [0.000] +[kpt 2 -1 2] 2.6478 [2.000] 2.6479 [2.000] 4.2977 [2.000] 4.2977 [2.000] 4.2977 [2.000] +[kpt 2 -1 3] 4.2977 [2.000] 8.6344 [0.000] 8.6344 [0.000] 12.2681 [0.000] 12.2682 [0.000] +[kpt 2 -1 4] 13.3419 [0.000] 13.3419 [0.000] 13.3419 [0.000] 13.3419 [0.000] 13.6321 [0.000] [kpt 2 -1 5] 13.6321 [0.000] 13.6321 [0.000] 13.6321 [0.000] 15.1059 [0.000] 15.1059 [0.000] [kpt 2 -1 6] 15.1059 [0.000] 15.1059 [0.000] @@ -244,36 +247,36 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0 [kpt 3 -1 0] -5.3628 [2.000] -3.2862 [2.000] -3.2862 [2.000] -2.1895 [2.000] -1.1392 [2.000] [kpt 3 -1 1] 0.1154 [2.000] 0.1154 [2.000] 1.9020 [2.000] 2.8202 [2.000] 2.8202 [2.000] -[kpt 3 -1 2] 3.4050 [2.000] 3.4050 [2.000] 3.5480 [2.000] 3.6926 [2.000] 4.7005 [2.000] -[kpt 3 -1 3] 6.0803 [2.000] 9.8690 [0.000] 9.9969 [0.000] 10.2072 [0.000] 10.2072 [0.000] -[kpt 3 -1 4] 10.2179 [0.000] 11.1119 [0.000] 12.2025 [0.000] 12.2025 [0.000] 13.1772 [0.000] -[kpt 3 -1 5] 13.7659 [0.000] 15.3042 [0.000] 15.3042 [0.000] 15.5461 [0.000] 16.1452 [0.000] -[kpt 3 -1 6] 16.1452 [0.000] 16.7217 [0.000] +[kpt 3 -1 2] 3.4050 [2.000] 3.4050 [2.000] 3.5481 [2.000] 3.6926 [2.000] 4.7006 [2.000] +[kpt 3 -1 3] 6.0803 [2.000] 9.8691 [0.000] 9.9970 [0.000] 10.2073 [0.000] 10.2073 [0.000] +[kpt 3 -1 4] 10.2179 [0.000] 11.1120 [0.000] 12.2026 [0.000] 12.2026 [0.000] 13.1773 [0.000] +[kpt 3 -1 5] 13.7660 [0.000] 15.3042 [0.000] 15.3042 [0.000] 15.5462 [0.000] 16.1453 [0.000] +[kpt 3 -1 6] 16.1453 [0.000] 16.7218 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 -1 0] -4.5595 [2.000] -4.5595 [2.000] -2.7937 [2.000] -2.7937 [2.000] -0.4918 [2.000] +[kpt 4 -1 0] -4.5594 [2.000] -4.5594 [2.000] -2.7936 [2.000] -2.7936 [2.000] -0.4918 [2.000] [kpt 4 -1 1] -0.4918 [2.000] 1.8471 [2.000] 1.8472 [2.000] 1.9842 [2.000] 1.9842 [2.000] [kpt 4 -1 2] 3.5292 [2.000] 3.5292 [2.000] 3.5960 [2.000] 3.5960 [2.000] 4.8046 [2.000] -[kpt 4 -1 3] 4.8046 [2.000] 10.1313 [0.000] 10.1313 [0.000] 11.3019 [0.000] 11.3019 [0.000] -[kpt 4 -1 4] 11.4326 [0.000] 11.4327 [0.000] 13.2234 [0.000] 13.2235 [0.000] 13.6824 [0.000] -[kpt 4 -1 5] 13.6825 [0.000] 14.5428 [0.000] 14.5428 [0.000] 15.6185 [0.000] 15.6186 [0.000] -[kpt 4 -1 6] 15.6521 [0.000] 15.6522 [0.000] +[kpt 4 -1 3] 4.8046 [2.000] 10.1313 [0.000] 10.1314 [0.000] 11.3020 [0.000] 11.3020 [0.000] +[kpt 4 -1 4] 11.4327 [0.000] 11.4327 [0.000] 13.2235 [0.000] 13.2236 [0.000] 13.6824 [0.000] +[kpt 4 -1 5] 13.6825 [0.000] 14.5428 [0.000] 14.5429 [0.000] 15.6185 [0.000] 15.6186 [0.000] +[kpt 4 -1 6] 15.6522 [0.000] 15.6523 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 -1 0] -3.8511 [2.000] -3.8511 [2.000] -3.8511 [2.000] -3.8511 [2.000] 0.6242 [2.000] +[kpt 5 -1 0] -3.8510 [2.000] -3.8510 [2.000] -3.8510 [2.000] -3.8510 [2.000] 0.6242 [2.000] [kpt 5 -1 1] 0.6242 [2.000] 0.6242 [2.000] 0.6242 [2.000] 2.4797 [2.000] 2.4797 [2.000] [kpt 5 -1 2] 2.4797 [2.000] 2.4797 [2.000] 4.8738 [2.000] 4.8738 [2.000] 4.8738 [2.000] [kpt 5 -1 3] 4.8738 [2.000] 10.3872 [0.000] 10.3872 [0.000] 10.3872 [0.000] 10.3872 [0.000] -[kpt 5 -1 4] 12.4297 [0.000] 12.4297 [0.000] 12.4297 [0.000] 12.4298 [0.000] 14.4042 [0.000] -[kpt 5 -1 5] 14.4042 [0.000] 14.4042 [0.000] 14.4043 [0.000] 15.6141 [0.000] 15.6142 [0.000] +[kpt 5 -1 4] 12.4297 [0.000] 12.4297 [0.000] 12.4297 [0.000] 12.4298 [0.000] 14.4043 [0.000] +[kpt 5 -1 5] 14.4043 [0.000] 14.4043 [0.000] 14.4043 [0.000] 15.6141 [0.000] 15.6142 [0.000] [kpt 5 -1 6] 15.6142 [0.000] 15.6143 [0.000] @@ -282,12 +285,12 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 [kpt 6 -1 0] -5.1003 [2.000] -3.1828 [2.000] -3.1828 [2.000] -3.1828 [2.000] -0.2568 [2.000] -[kpt 6 -1 1] -0.2568 [2.000] -0.2568 [2.000] 2.2927 [2.000] 2.6536 [2.000] 2.6536 [2.000] +[kpt 6 -1 1] -0.2568 [2.000] -0.2568 [2.000] 2.2928 [2.000] 2.6536 [2.000] 2.6536 [2.000] [kpt 6 -1 2] 2.6536 [2.000] 3.9330 [2.000] 3.9330 [2.000] 3.9330 [2.000] 5.5430 [2.000] -[kpt 6 -1 3] 5.5430 [2.000] 9.2335 [0.000] 9.9715 [0.000] 9.9715 [0.000] 9.9715 [0.000] -[kpt 6 -1 4] 11.0272 [0.000] 11.0272 [0.000] 13.0395 [0.000] 13.0395 [0.000] 13.0395 [0.000] -[kpt 6 -1 5] 14.6956 [0.000] 14.6956 [0.000] 14.6956 [0.000] 14.7281 [0.000] 16.6908 [0.000] -[kpt 6 -1 6] 16.6908 [0.000] 16.6908 [0.000] +[kpt 6 -1 3] 5.5430 [2.000] 9.2336 [0.000] 9.9716 [0.000] 9.9716 [0.000] 9.9716 [0.000] +[kpt 6 -1 4] 11.0272 [0.000] 11.0272 [0.000] 13.0396 [0.000] 13.0396 [0.000] 13.0396 [0.000] +[kpt 6 -1 5] 14.6957 [0.000] 14.6957 [0.000] 14.6957 [0.000] 14.7282 [0.000] 16.6909 [0.000] +[kpt 6 -1 6] 16.6909 [0.000] 16.6909 [0.000] @@ -297,10 +300,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0 [kpt 7 -1 0] -4.3379 [2.000] -4.3379 [2.000] -3.0618 [2.000] -3.0618 [2.000] -0.6101 [2.000] [kpt 7 -1 1] -0.6101 [2.000] 0.8943 [2.000] 0.8943 [2.000] 2.7337 [2.000] 2.7337 [2.000] [kpt 7 -1 2] 4.0274 [2.000] 4.0274 [2.000] 4.4165 [2.000] 4.4166 [2.000] 4.6158 [2.000] -[kpt 7 -1 3] 4.6158 [2.000] 10.0503 [0.000] 10.0504 [0.000] 11.0521 [0.000] 11.0521 [0.000] -[kpt 7 -1 4] 11.1733 [0.000] 11.1733 [0.000] 12.2950 [0.000] 12.2950 [0.000] 12.8161 [0.000] -[kpt 7 -1 5] 12.8161 [0.000] 14.1283 [0.000] 14.1284 [0.000] 16.4146 [0.000] 16.4146 [0.000] -[kpt 7 -1 6] 17.6210 [0.000] 17.6210 [0.000] +[kpt 7 -1 3] 4.6158 [2.000] 10.0504 [0.000] 10.0504 [0.000] 11.0522 [0.000] 11.0522 [0.000] +[kpt 7 -1 4] 11.1733 [0.000] 11.1734 [0.000] 12.2950 [0.000] 12.2950 [0.000] 12.8161 [0.000] +[kpt 7 -1 5] 12.8161 [0.000] 14.1284 [0.000] 14.1284 [0.000] 16.4147 [0.000] 16.4147 [0.000] +[kpt 7 -1 6] 17.6211 [0.000] 17.6211 [0.000] @@ -308,12 +311,12 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 [kpt 8 -1 0] -3.7416 [2.000] -3.7416 [2.000] -3.7416 [2.000] -3.7416 [2.000] -0.1706 [2.000] -[kpt 8 -1 1] -0.1706 [2.000] -0.1706 [2.000] -0.1706 [2.000] 3.7499 [2.000] 3.7500 [2.000] -[kpt 8 -1 2] 3.7500 [2.000] 3.7500 [2.000] 4.9339 [2.000] 4.9339 [2.000] 4.9339 [2.000] -[kpt 8 -1 3] 4.9339 [2.000] 9.9712 [0.000] 9.9712 [0.000] 9.9712 [0.000] 9.9712 [0.000] +[kpt 8 -1 1] -0.1706 [2.000] -0.1706 [2.000] -0.1706 [2.000] 3.7500 [2.000] 3.7500 [2.000] +[kpt 8 -1 2] 3.7500 [2.000] 3.7500 [2.000] 4.9338 [2.000] 4.9339 [2.000] 4.9339 [2.000] +[kpt 8 -1 3] 4.9339 [2.000] 9.9713 [0.000] 9.9713 [0.000] 9.9713 [0.000] 9.9713 [0.000] [kpt 8 -1 4] 12.1896 [0.000] 12.1896 [0.000] 12.1896 [0.000] 12.1897 [0.000] 12.4397 [0.000] -[kpt 8 -1 5] 12.4397 [0.000] 12.4397 [0.000] 12.4397 [0.000] 18.0972 [0.000] 18.0973 [0.000] -[kpt 8 -1 6] 18.0973 [0.000] 18.0973 [0.000] +[kpt 8 -1 5] 12.4397 [0.000] 12.4397 [0.000] 12.4398 [0.000] 18.0973 [0.000] 18.0974 [0.000] +[kpt 8 -1 6] 18.0974 [0.000] 18.0974 [0.000] @@ -323,2080 +326,2208 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0 [kpt 9 -1 0] -3.6133 [2.000] -3.6133 [2.000] -3.6133 [2.000] -3.6133 [2.000] -0.6973 [2.000] [kpt 9 -1 1] -0.6973 [2.000] -0.6973 [2.000] -0.6973 [2.000] 4.9977 [2.000] 4.9977 [2.000] [kpt 9 -1 2] 4.9977 [2.000] 4.9977 [2.000] 4.9977 [2.000] 4.9977 [2.000] 4.9977 [2.000] -[kpt 9 -1 3] 4.9977 [2.000] 8.9582 [0.000] 8.9582 [0.000] 8.9582 [0.000] 8.9582 [0.000] +[kpt 9 -1 3] 4.9977 [2.000] 8.9583 [0.000] 8.9583 [0.000] 8.9583 [0.000] 8.9583 [0.000] [kpt 9 -1 4] 11.9467 [0.000] 11.9467 [0.000] 11.9467 [0.000] 11.9467 [0.000] 11.9467 [0.000] -[kpt 9 -1 5] 11.9467 [0.000] 11.9467 [0.000] 11.9467 [0.000] 19.4483 [0.000] 19.4483 [0.000] -[kpt 9 -1 6] 19.4483 [0.000] 19.4483 [0.000] - - -Charge density mixing: Linear with a constant of 0.50 - -Diagonalization using lapack for step=0 count=6 - - -Diagonalization using lapack for step=0 count=7 - - -Diagonalization using lapack for step=0 count=8 - - -Diagonalization using lapack for step=0 count=9 - +[kpt 9 -1 5] 11.9467 [0.000] 11.9467 [0.000] 11.9467 [0.000] 19.4484 [0.000] 19.4484 [0.000] +[kpt 9 -1 6] 19.4484 [0.000] 19.4484 [0.000] -Diagonalization using lapack for step=0 count=10 +Davidson converged in 4 steps +Davidson converged in 5 steps +Davidson converged in 4 steps +Davidson converged in 5 steps +Davidson converged in 5 steps -FERMI ENERGY = 6.13943658 eV -@@ EIGENVALUE SUM = 1.129678 Ha +FERMI ENERGY = 5.86010230 eV +@@ EIGENVALUE SUM = 0.996609 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -1.650852 Ha -@@ VXC = -12.289503 Ha -@@ EXC = -9.440313 Ha -@@ TOTAL ENERGY = -31.471502 Ha +@@ ELECTROSTATIC = -1.592136 Ha +@@ VXC = -12.258150 Ha +@@ EXC = -9.415889 Ha +@@ TOTAL ENERGY = -31.552784 Ha @@ estimated error = **************** -Charge density mixing: Linear with a constant of 0.50 - - write_data: Opening output file 'Waves/wave.out.restart' failed - Trying to create subdirectory in case it does not exist - - Creating directory Waves successfully - +Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 8 files = 3.5 Mb -WriteData: writing took 0.0 seconds, writing speed 690.526 Mbps +WriteData: writing took 0.0 seconds, writing speed 923.029 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -6.0326 [2.000] -1.8742 [2.000] -1.8742 [2.000] -1.8741 [2.000] -1.8661 [2.000] -[kpt 0 0 1] -1.8661 [2.000] -1.8647 [2.000] 3.1319 [2.000] 3.1320 [2.000] 3.1320 [2.000] -[kpt 0 0 2] 3.1320 [2.000] 3.1320 [2.000] 3.1320 [2.000] 6.1394 [2.000] 6.1394 [2.000] -[kpt 0 0 3] 6.1394 [2.000] 7.7714 [0.000] 7.7738 [0.000] 7.7787 [0.000] 7.7953 [0.000] -[kpt 0 0 4] 7.7965 [0.000] 8.9932 [0.000] 8.9932 [0.000] 8.9932 [0.000] +[kpt 0 0 0] -6.0996 [2.000] -1.9502 [2.000] -1.9501 [2.000] -1.9500 [2.000] -1.9499 [2.000] +[kpt 0 0 1] -1.9499 [2.000] -1.9499 [2.000] 3.0952 [2.000] 3.0956 [2.000] 3.0956 [2.000] +[kpt 0 0 2] 3.0956 [2.000] 3.0956 [2.000] 3.0956 [2.000] 5.8599 [2.000] 5.8600 [2.000] +[kpt 0 0 3] 5.8601 [2.000] 6.9434 [0.000] 6.9442 [0.000] 6.9464 [0.000] 6.9476 [0.000] +[kpt 0 0 4] 6.9476 [0.000] 8.7752 [0.000] 8.7752 [0.000] 8.7752 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 0 0] -5.7476 [2.000] -3.6256 [2.000] -1.7892 [2.000] -1.7891 [2.000] -1.7809 [2.000] -[kpt 1 0 1] -1.7800 [2.000] 0.2416 [2.000] 2.6028 [2.000] 2.6029 [2.000] 2.6038 [2.000] -[kpt 1 0 2] 2.6039 [2.000] 3.3952 [2.000] 3.3953 [2.000] 4.7689 [2.000] 5.2949 [2.000] -[kpt 1 0 3] 5.2952 [2.000] 7.2521 [0.000] 8.4374 [0.000] 9.2569 [0.000] 9.2600 [0.000] -[kpt 1 0 4] 9.2765 [0.000] 9.2772 [0.000] 10.2873 [0.000] 10.2882 [0.000] +[kpt 1 0 0] -5.8257 [2.000] -3.7010 [2.000] -1.8765 [2.000] -1.8765 [2.000] -1.8765 [2.000] +[kpt 1 0 1] -1.8765 [2.000] 0.1203 [2.000] 2.5610 [2.000] 2.5616 [2.000] 2.5616 [2.000] +[kpt 1 0 2] 2.5616 [2.000] 3.3390 [2.000] 3.3390 [2.000] 4.5389 [2.000] 5.1013 [2.000] +[kpt 1 0 3] 5.1013 [2.000] 6.8058 [0.000] 8.2466 [0.000] 8.2467 [0.000] 8.2481 [0.000] +[kpt 1 0 4] 8.2485 [0.000] 8.2766 [0.000] 9.7884 [0.000] 9.7884 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 0 0] -4.9395 [2.000] -4.9237 [2.000] -1.7000 [2.000] -1.6998 [2.000] -1.6916 [2.000] -[kpt 2 0 1] -1.6907 [2.000] 2.1769 [2.000] 2.1770 [2.000] 2.1780 [2.000] 2.1780 [2.000] -[kpt 2 0 2] 2.5163 [2.000] 2.5282 [2.000] 4.1504 [2.000] 4.1509 [2.000] 4.1540 [2.000] -[kpt 2 0 3] 4.1542 [2.000] 7.5986 [0.000] 7.6160 [0.000] 11.0621 [0.000] 11.2442 [0.000] -[kpt 2 0 4] 11.9143 [0.000] 11.9156 [0.000] 11.9157 [0.000] 11.9190 [0.000] +[kpt 2 0 0] -5.0155 [2.000] -5.0147 [2.000] -1.7969 [2.000] -1.7963 [2.000] -1.7963 [2.000] +[kpt 2 0 1] -1.7962 [2.000] 2.1426 [2.000] 2.1433 [2.000] 2.1433 [2.000] 2.1433 [2.000] +[kpt 2 0 2] 2.3516 [2.000] 2.3523 [2.000] 4.0460 [2.000] 4.0460 [2.000] 4.0473 [2.000] +[kpt 2 0 3] 4.0474 [2.000] 7.2986 [0.000] 7.2990 [0.000] 9.4121 [0.000] 9.4145 [0.000] +[kpt 2 0 4] 11.2804 [0.000] 11.2814 [0.000] 11.2826 [0.000] 11.2838 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 0 0] -5.4590 [2.000] -3.4058 [2.000] -3.4050 [2.000] -2.2599 [2.000] -1.2435 [2.000] -[kpt 3 0 1] 0.0425 [2.000] 0.0426 [2.000] 1.7289 [2.000] 2.6753 [2.000] 2.6754 [2.000] -[kpt 3 0 2] 3.2875 [2.000] 3.2876 [2.000] 3.3985 [2.000] 3.6011 [2.000] 4.4764 [2.000] -[kpt 3 0 3] 5.8439 [2.000] 8.2772 [0.000] 8.7652 [0.000] 8.7660 [0.000] 9.4854 [0.000] -[kpt 3 0 4] 9.6291 [0.000] 10.0596 [0.000] 10.6361 [0.000] 10.6369 [0.000] +[kpt 3 0 0] -5.5579 [2.000] -3.5049 [2.000] -3.5049 [2.000] -2.3783 [2.000] -1.3549 [2.000] +[kpt 3 0 1] -0.0993 [2.000] -0.0991 [2.000] 1.7015 [2.000] 2.6148 [2.000] 2.6148 [2.000] +[kpt 3 0 2] 3.2050 [2.000] 3.2050 [2.000] 3.2124 [2.000] 3.5147 [2.000] 4.3179 [2.000] +[kpt 3 0 3] 5.5781 [2.000] 7.4627 [0.000] 8.1556 [0.000] 8.1566 [0.000] 9.1809 [0.000] +[kpt 3 0 4] 9.1973 [0.000] 9.1980 [0.000] 9.3700 [0.000] 9.4802 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 0 0] -4.6594 [2.000] -4.6447 [2.000] -2.8603 [2.000] -2.8586 [2.000] -0.5559 [2.000] -[kpt 4 0 1] -0.5556 [2.000] 1.7627 [2.000] 1.7770 [2.000] 1.8098 [2.000] 1.8150 [2.000] -[kpt 4 0 2] 3.3625 [2.000] 3.3626 [2.000] 3.4852 [2.000] 3.4888 [2.000] 4.6717 [2.000] -[kpt 4 0 3] 4.6807 [2.000] 9.0779 [0.000] 9.1169 [0.000] 10.0961 [0.000] 10.1727 [0.000] -[kpt 4 0 4] 10.5472 [0.000] 10.6009 [0.000] 11.8386 [0.000] 11.9388 [0.000] +[kpt 4 0 0] -4.7686 [2.000] -4.7681 [2.000] -2.9882 [2.000] -2.9881 [2.000] -0.6990 [2.000] +[kpt 4 0 1] -0.6979 [2.000] 1.5934 [2.000] 1.5952 [2.000] 1.7717 [2.000] 1.7718 [2.000] +[kpt 4 0 2] 3.2552 [2.000] 3.2553 [2.000] 3.3769 [2.000] 3.3771 [2.000] 4.4925 [2.000] +[kpt 4 0 3] 4.4929 [2.000] 8.6361 [0.000] 8.6397 [0.000] 9.2678 [0.000] 9.2730 [0.000] +[kpt 4 0 4] 10.1266 [0.000] 10.1280 [0.000] 10.9627 [0.000] 10.9857 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 0 0] -3.9844 [2.000] -3.9764 [2.000] -3.9756 [2.000] -3.9634 [2.000] 0.4911 [2.000] -[kpt 5 0 1] 0.5034 [2.000] 0.5034 [2.000] 0.5090 [2.000] 2.2762 [2.000] 2.2786 [2.000] -[kpt 5 0 2] 2.2787 [2.000] 2.2857 [2.000] 4.6961 [2.000] 4.7038 [2.000] 4.7039 [2.000] -[kpt 5 0 3] 4.7107 [2.000] 9.3673 [0.000] 9.4126 [0.000] 9.4134 [0.000] 9.5030 [0.000] -[kpt 5 0 4] 11.5893 [0.000] 11.5905 [0.000] 11.5943 [0.000] 11.6159 [0.000] +[kpt 5 0 0] -4.0568 [2.000] -4.0566 [2.000] -4.0565 [2.000] -4.0556 [2.000] 0.4038 [2.000] +[kpt 5 0 1] 0.4041 [2.000] 0.4042 [2.000] 0.4049 [2.000] 2.2363 [2.000] 2.2367 [2.000] +[kpt 5 0 2] 2.2367 [2.000] 2.2370 [2.000] 4.5825 [2.000] 4.5832 [2.000] 4.5834 [2.000] +[kpt 5 0 3] 4.5838 [2.000] 8.7610 [0.000] 8.7620 [0.000] 8.7711 [0.000] 8.7836 [0.000] +[kpt 5 0 4] 10.9602 [0.000] 10.9703 [0.000] 10.9748 [0.000] 10.9750 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 0 0] -5.2082 [2.000] -3.2950 [2.000] -3.2949 [2.000] -3.2940 [2.000] -0.3940 [2.000] -[kpt 6 0 1] -0.3939 [2.000] -0.3937 [2.000] 2.1153 [2.000] 2.5021 [2.000] 2.5022 [2.000] -[kpt 6 0 2] 2.5023 [2.000] 3.8143 [2.000] 3.8144 [2.000] 3.8149 [2.000] 5.3250 [2.000] -[kpt 6 0 3] 5.3258 [2.000] 8.5161 [0.000] 8.5279 [0.000] 8.5287 [0.000] 8.5320 [0.000] -[kpt 6 0 4] 10.2832 [0.000] 10.2840 [0.000] 11.9150 [0.000] 11.9153 [0.000] +[kpt 6 0 0] -5.2986 [2.000] -3.3849 [2.000] -3.3848 [2.000] -3.3848 [2.000] -0.4935 [2.000] +[kpt 6 0 1] -0.4931 [2.000] -0.4931 [2.000] 1.9938 [2.000] 2.4397 [2.000] 2.4398 [2.000] +[kpt 6 0 2] 2.4398 [2.000] 3.7315 [2.000] 3.7315 [2.000] 3.7315 [2.000] 5.1352 [2.000] +[kpt 6 0 3] 5.1358 [2.000] 7.7684 [0.000] 7.7693 [0.000] 7.7712 [0.000] 8.1539 [0.000] +[kpt 6 0 4] 9.6918 [0.000] 9.6918 [0.000] 11.3208 [0.000] 11.3221 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 0 0] -4.4398 [2.000] -4.4263 [2.000] -3.1225 [2.000] -3.1219 [2.000] -0.7818 [2.000] -[kpt 7 0 1] -0.7816 [2.000] 0.7395 [2.000] 0.7501 [2.000] 2.5987 [2.000] 2.5988 [2.000] -[kpt 7 0 2] 3.9052 [2.000] 3.9054 [2.000] 4.2524 [2.000] 4.2527 [2.000] 4.4829 [2.000] -[kpt 7 0 3] 4.4847 [2.000] 8.9892 [0.000] 9.0368 [0.000] 9.9514 [0.000] 9.9545 [0.000] -[kpt 7 0 4] 10.3842 [0.000] 10.4261 [0.000] 10.7232 [0.000] 10.7251 [0.000] +[kpt 7 0 0] -4.5429 [2.000] -4.5422 [2.000] -3.2405 [2.000] -3.2402 [2.000] -0.8764 [2.000] +[kpt 7 0 1] -0.8764 [2.000] 0.6302 [2.000] 0.6305 [2.000] 2.5127 [2.000] 2.5127 [2.000] +[kpt 7 0 2] 3.7881 [2.000] 3.7881 [2.000] 4.0935 [2.000] 4.0936 [2.000] 4.3368 [2.000] +[kpt 7 0 3] 4.3380 [2.000] 8.4301 [0.000] 8.4315 [0.000] 9.2971 [0.000] 9.2974 [0.000] +[kpt 7 0 4] 9.5182 [0.000] 9.5202 [0.000] 9.9011 [0.000] 9.9201 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 0 0] -3.8124 [2.000] -3.8070 [2.000] -3.8062 [2.000] -3.7967 [2.000] -0.3643 [2.000] -[kpt 8 0 1] -0.3571 [2.000] -0.3563 [2.000] -0.3506 [2.000] 3.6106 [2.000] 3.6147 [2.000] -[kpt 8 0 2] 3.6159 [2.000] 3.6185 [2.000] 4.8137 [2.000] 4.8179 [2.000] 4.8182 [2.000] -[kpt 8 0 3] 4.8245 [2.000] 9.0532 [0.000] 9.0743 [0.000] 9.0750 [0.000] 9.1153 [0.000] -[kpt 8 0 4] 11.1453 [0.000] 11.1470 [0.000] 11.1672 [0.000] 11.1714 [0.000] +[kpt 8 0 0] -3.9320 [2.000] -3.9314 [2.000] -3.9314 [2.000] -3.9310 [2.000] -0.4545 [2.000] +[kpt 8 0 1] -0.4540 [2.000] -0.4538 [2.000] -0.4537 [2.000] 3.4819 [2.000] 3.4819 [2.000] +[kpt 8 0 2] 3.4820 [2.000] 3.4822 [2.000] 4.6410 [2.000] 4.6411 [2.000] 4.6420 [2.000] +[kpt 8 0 3] 4.6421 [2.000] 8.5498 [0.000] 8.5504 [0.000] 8.5626 [0.000] 8.5693 [0.000] +[kpt 8 0 4] 10.2113 [0.000] 10.2120 [0.000] 10.2270 [0.000] 10.2282 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 0 0] -3.6457 [2.000] -3.6455 [2.000] -3.6446 [2.000] -3.6412 [2.000] -0.9547 [2.000] -[kpt 9 0 1] -0.9544 [2.000] -0.9538 [2.000] -0.9533 [2.000] 4.8802 [2.000] 4.8807 [2.000] -[kpt 9 0 2] 4.8827 [2.000] 4.8834 [2.000] 4.8848 [2.000] 4.8850 [2.000] 4.8854 [2.000] -[kpt 9 0 3] 4.8856 [2.000] 8.1059 [0.000] 8.1139 [0.000] 8.1150 [0.000] 8.1153 [0.000] -[kpt 9 0 4] 10.7195 [0.000] 10.7318 [0.000] 10.7370 [0.000] 10.7673 [0.000] +[kpt 9 0 0] -3.7812 [2.000] -3.7812 [2.000] -3.7811 [2.000] -3.7803 [2.000] -1.0288 [2.000] +[kpt 9 0 1] -1.0287 [2.000] -1.0287 [2.000] -1.0286 [2.000] 4.7026 [2.000] 4.7030 [2.000] +[kpt 9 0 2] 4.7037 [2.000] 4.7040 [2.000] 4.7041 [2.000] 4.7045 [2.000] 4.7050 [2.000] +[kpt 9 0 3] 4.7052 [2.000] 7.6545 [0.000] 7.6546 [0.000] 7.6555 [0.000] 7.6710 [0.000] +[kpt 9 0 4] 9.6575 [0.000] 9.6604 [0.000] 9.6699 [0.000] 9.6994 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.43 scf time: 1.85 secs RMS[dV]: 2.51e-03 ] - - -average potential = 8.92e-16 - -Diagonalization using lapack for step=1 count=11 - - -Diagonalization using lapack for step=1 count=12 - - -Diagonalization using lapack for step=1 count=13 - - -Diagonalization using lapack for step=1 count=14 + quench: [md: 0/100 scf: 0/100 step time: 1.02 scf time: 2.28 secs RMS[dV]: ******** ] -Diagonalization using lapack for step=1 count=15 - +average potential = 3.50e-16 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps -FERMI ENERGY = 6.21899537 eV -@@ EIGENVALUE SUM = 1.272776 Ha +FERMI ENERGY = 6.19716535 eV +@@ EIGENVALUE SUM = 1.317313 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -1.860702 Ha -@@ VXC = -12.402707 Ha -@@ EXC = -9.529692 Ha -@@ TOTAL ENERGY = -31.514427 Ha -@@ estimated error = 3.73e-02 Ha -Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 0.41 scf time: 2.26 secs RMS[dV]: 1.91e-02 ] - - -average potential = -2.32e-16 - -Diagonalization using lapack for step=2 count=16 - - -Diagonalization using lapack for step=2 count=17 - - -Diagonalization using lapack for step=2 count=18 - - -Diagonalization using lapack for step=2 count=19 - +@@ ELECTROSTATIC = -1.929630 Ha +@@ VXC = -12.431904 Ha +@@ EXC = -9.552425 Ha +@@ TOTAL ENERGY = -31.532356 Ha +@@ estimated error = 1.16e-01 Ha +Charge density mixing: Broyden + quench: [md: 0/100 scf: 1/100 step time: 0.53 scf time: 2.81 secs RMS[dV]: 3.28e-02 ] -Diagonalization using lapack for step=2 count=20 +average potential = -1.09e-16 +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps -FERMI ENERGY = 6.32208724 eV -@@ EIGENVALUE SUM = 1.407815 Ha +FERMI ENERGY = 6.42307475 eV +@@ EIGENVALUE SUM = 1.536776 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.021528 Ha -@@ VXC = -12.490834 Ha -@@ EXC = -9.599398 Ha -@@ TOTAL ENERGY = -31.521794 Ha -@@ estimated error = 1.88e-02 Ha -Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 2/100 step time: 0.41 scf time: 2.67 secs RMS[dV]: 1.37e-02 ] - - -average potential = 3.91e-17 - -Diagonalization using lapack for step=3 count=21 - - -Diagonalization using lapack for step=3 count=22 - - -Diagonalization using lapack for step=3 count=23 - - -Diagonalization using lapack for step=3 count=24 - +@@ ELECTROSTATIC = -2.176374 Ha +@@ VXC = -12.575887 Ha +@@ EXC = -9.666491 Ha +@@ TOTAL ENERGY = -31.529719 Ha +@@ estimated error = 2.04e-02 Ha +Charge density mixing: Broyden + quench: [md: 0/100 scf: 2/100 step time: 0.38 scf time: 3.18 secs RMS[dV]: 1.39e-02 ] -Diagonalization using lapack for step=3 count=25 +average potential = -2.73e-16 +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 4 steps -FERMI ENERGY = 6.38077080 eV -@@ EIGENVALUE SUM = 1.480820 Ha +FERMI ENERGY = 6.42577980 eV +@@ EIGENVALUE SUM = 1.541726 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.108886 Ha -@@ VXC = -12.540304 Ha -@@ EXC = -9.638586 Ha -@@ TOTAL ENERGY = -31.525866 Ha -@@ estimated error = 5.73e-03 Ha -Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 3/100 step time: 0.47 scf time: 3.14 secs RMS[dV]: 7.45e-03 ] +@@ ELECTROSTATIC = -2.183349 Ha +@@ VXC = -12.585099 Ha +@@ EXC = -9.673958 Ha +@@ TOTAL ENERGY = -31.529999 Ha +@@ estimated error = 2.69e-04 Ha +Charge density mixing: Broyden + quench: [md: 0/100 scf: 3/100 step time: 0.46 scf time: 3.64 secs RMS[dV]: 2.18e-03 ] -average potential = 1.54e-16 -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps +average potential = 4.11e-18 Davidson converged in 3 steps Davidson converged in 3 steps +Davidson incomplete convergence steps = 8 +Davidson converged in 4 steps +Davidson converged in 5 steps -FERMI ENERGY = 6.39636042 eV -@@ EIGENVALUE SUM = 1.511897 Ha +FERMI ENERGY = 6.41899908 eV +@@ EIGENVALUE SUM = 1.535497 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.148988 Ha -@@ VXC = -12.564015 Ha -@@ EXC = -9.657381 Ha -@@ TOTAL ENERGY = -31.529974 Ha -@@ estimated error = 1.45e-03 Ha +@@ ELECTROSTATIC = -2.176393 Ha +@@ VXC = -12.581804 Ha +@@ EXC = -9.671385 Ha +@@ TOTAL ENERGY = -31.529995 Ha +@@ estimated error = 3.44e-05 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 4/100 step time: 0.38 scf time: 3.52 secs RMS[dV]: 3.62e-03 ] + quench: [md: 0/100 scf: 4/100 step time: 0.66 scf time: 4.30 secs RMS[dV]: 5.41e-04 ] -average potential = -2.32e-16 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps +average potential = 7.55e-16 +Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 4 steps +Davidson converged in 3 steps +Davidson converged in 2 steps -FERMI ENERGY = 6.40859264 eV -@@ EIGENVALUE SUM = 1.524553 Ha +FERMI ENERGY = 6.41680080 eV +@@ EIGENVALUE SUM = 1.533627 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.163677 Ha -@@ VXC = -12.573560 Ha -@@ EXC = -9.664929 Ha -@@ TOTAL ENERGY = -31.530010 Ha -@@ estimated error = 3.88e-04 Ha +@@ ELECTROSTATIC = -2.174344 Ha +@@ VXC = -12.581190 Ha +@@ EXC = -9.670958 Ha +@@ TOTAL ENERGY = -31.530003 Ha +@@ estimated error = 4.82e-06 Ha Charge density mixing: Broyden KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 5 0] -5.6757 [2.000] -1.4673 [2.000] -1.4672 [2.000] -1.4672 [2.000] -1.4672 [2.000] -[kpt 0 5 1] -1.4672 [2.000] -1.4672 [2.000] 3.5212 [2.000] 3.5212 [2.000] 3.5212 [2.000] -[kpt 0 5 2] 3.5212 [2.000] 3.5212 [2.000] 3.5212 [2.000] 6.4086 [2.000] 6.4086 [2.000] -[kpt 0 5 3] 6.4086 [2.000] 7.0644 [0.000] 7.0644 [0.000] 7.0645 [0.000] 7.0645 [0.000] -[kpt 0 5 4] 7.0645 [0.000] 8.9752 [0.000] 8.9752 [0.000] 8.9752 [0.000] +[kpt 0 5 0] -5.6681 [2.000] -1.4588 [2.000] -1.4588 [2.000] -1.4588 [2.000] -1.4588 [2.000] +[kpt 0 5 1] -1.4588 [2.000] -1.4588 [2.000] 3.5283 [2.000] 3.5283 [2.000] 3.5283 [2.000] +[kpt 0 5 2] 3.5283 [2.000] 3.5283 [2.000] 3.5283 [2.000] 6.4168 [2.000] 6.4168 [2.000] +[kpt 0 5 3] 6.4168 [2.000] 7.0694 [0.000] 7.0694 [0.000] 7.0694 [0.000] 7.0694 [0.000] +[kpt 0 5 4] 7.0694 [0.000] 8.9830 [0.000] 8.9830 [0.000] 8.9830 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 5 0] -5.3987 [2.000] -3.2446 [2.000] -1.3858 [2.000] -1.3858 [2.000] -1.3858 [2.000] -[kpt 1 5 1] -1.3858 [2.000] 0.6357 [2.000] 2.9374 [2.000] 2.9374 [2.000] 2.9374 [2.000] -[kpt 1 5 2] 2.9374 [2.000] 3.7694 [2.000] 3.7694 [2.000] 5.0878 [2.000] 5.5896 [2.000] -[kpt 1 5 3] 5.5896 [2.000] 6.9787 [0.000] 8.3528 [0.000] 8.3528 [0.000] 8.3533 [0.000] -[kpt 1 5 4] 8.3533 [0.000] 8.4114 [0.000] 10.1307 [0.000] 10.1307 [0.000] +[kpt 1 5 0] -5.3911 [2.000] -3.2366 [2.000] -1.3772 [2.000] -1.3772 [2.000] -1.3772 [2.000] +[kpt 1 5 1] -1.3772 [2.000] 0.6446 [2.000] 2.9439 [2.000] 2.9439 [2.000] 2.9439 [2.000] +[kpt 1 5 2] 2.9439 [2.000] 3.7766 [2.000] 3.7766 [2.000] 5.0966 [2.000] 5.5973 [2.000] +[kpt 1 5 3] 5.5973 [2.000] 6.9857 [0.000] 8.3540 [0.000] 8.3540 [0.000] 8.3540 [0.000] +[kpt 1 5 4] 8.3540 [0.000] 8.4187 [0.000] 10.1401 [0.000] 10.1401 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 5 0] -4.5776 [2.000] -4.5774 [2.000] -1.2957 [2.000] -1.2957 [2.000] -1.2957 [2.000] -[kpt 2 5 1] -1.2957 [2.000] 2.4883 [2.000] 2.4883 [2.000] 2.4883 [2.000] 2.4883 [2.000] -[kpt 2 5 2] 2.8915 [2.000] 2.8916 [2.000] 4.4937 [2.000] 4.4937 [2.000] 4.4938 [2.000] -[kpt 2 5 3] 4.4938 [2.000] 7.5098 [0.000] 7.5099 [0.000] 9.5166 [0.000] 9.5262 [0.000] -[kpt 2 5 4] 11.4561 [0.000] 11.4561 [0.000] 11.4569 [0.000] 11.4569 [0.000] +[kpt 2 5 0] -4.5698 [2.000] -4.5696 [2.000] -1.2870 [2.000] -1.2870 [2.000] -1.2870 [2.000] +[kpt 2 5 1] -1.2870 [2.000] 2.4944 [2.000] 2.4944 [2.000] 2.4944 [2.000] 2.4944 [2.000] +[kpt 2 5 2] 2.9006 [2.000] 2.9007 [2.000] 4.5011 [2.000] 4.5011 [2.000] 4.5011 [2.000] +[kpt 2 5 3] 4.5011 [2.000] 7.5174 [0.000] 7.5175 [0.000] 9.5182 [0.000] 9.5188 [0.000] +[kpt 2 5 4] 10.6567 [0.000] 10.6574 [0.000] 10.6576 [0.000] 10.6576 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 5 0] -5.1272 [2.000] -3.0417 [2.000] -3.0417 [2.000] -1.8805 [2.000] -0.8705 [2.000] -[kpt 3 5 1] 0.4140 [2.000] 0.4140 [2.000] 2.0309 [2.000] 2.9937 [2.000] 2.9937 [2.000] -[kpt 3 5 2] 3.6064 [2.000] 3.6064 [2.000] 3.7173 [2.000] 3.9544 [2.000] 4.7530 [2.000] -[kpt 3 5 3] 6.1169 [2.000] 7.5704 [0.000] 8.3350 [0.000] 8.3350 [0.000] 9.0548 [0.000] -[kpt 3 5 4] 9.0551 [0.000] 9.5108 [0.000] 9.5412 [0.000] 9.7776 [0.000] +[kpt 3 5 0] -5.1195 [2.000] -3.0335 [2.000] -3.0335 [2.000] -1.8718 [2.000] -0.8621 [2.000] +[kpt 3 5 1] 0.4228 [2.000] 0.4229 [2.000] 2.0368 [2.000] 3.0004 [2.000] 3.0004 [2.000] +[kpt 3 5 2] 3.6133 [2.000] 3.6133 [2.000] 3.7257 [2.000] 3.9617 [2.000] 4.7604 [2.000] +[kpt 3 5 3] 6.1252 [2.000] 7.5736 [0.000] 8.3405 [0.000] 8.3405 [0.000] 9.0277 [0.000] +[kpt 3 5 4] 9.0277 [0.000] 9.5107 [0.000] 9.5491 [0.000] 9.7851 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 5 0] -4.3259 [2.000] -4.3257 [2.000] -2.5057 [2.000] -2.5057 [2.000] -0.2024 [2.000] -[kpt 4 5 1] -0.2024 [2.000] 2.1019 [2.000] 2.1020 [2.000] 2.1088 [2.000] 2.1089 [2.000] -[kpt 4 5 2] 3.6526 [2.000] 3.6527 [2.000] 3.7848 [2.000] 3.7848 [2.000] 4.9654 [2.000] -[kpt 4 5 3] 4.9655 [2.000] 8.8525 [0.000] 8.8557 [0.000] 9.2702 [0.000] 9.2751 [0.000] -[kpt 4 5 4] 10.3958 [0.000] 10.3979 [0.000] 10.9743 [0.000] 10.9814 [0.000] +[kpt 4 5 0] -4.3180 [2.000] -4.3178 [2.000] -2.4972 [2.000] -2.4972 [2.000] -0.1938 [2.000] +[kpt 4 5 1] -0.1938 [2.000] 2.1105 [2.000] 2.1106 [2.000] 2.1149 [2.000] 2.1150 [2.000] +[kpt 4 5 2] 3.6595 [2.000] 3.6596 [2.000] 3.7918 [2.000] 3.7918 [2.000] 4.9732 [2.000] +[kpt 4 5 3] 4.9732 [2.000] 8.8560 [0.000] 8.8577 [0.000] 9.2669 [0.000] 9.2670 [0.000] +[kpt 4 5 4] 10.3738 [0.000] 10.3875 [0.000] 10.9642 [0.000] 10.9652 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 5 0] -3.5988 [2.000] -3.5988 [2.000] -3.5988 [2.000] -3.5986 [2.000] 0.8951 [2.000] -[kpt 5 5 1] 0.8951 [2.000] 0.8951 [2.000] 0.8951 [2.000] 2.5941 [2.000] 2.5941 [2.000] -[kpt 5 5 2] 2.5941 [2.000] 2.5942 [2.000] 5.0683 [2.000] 5.0683 [2.000] 5.0683 [2.000] -[kpt 5 5 3] 5.0684 [2.000] 8.8639 [0.000] 8.8706 [0.000] 8.8749 [0.000] 8.8749 [0.000] -[kpt 5 5 4] 11.2230 [0.000] 11.2234 [0.000] 11.2234 [0.000] 11.2235 [0.000] +[kpt 5 5 0] -3.5907 [2.000] -3.5907 [2.000] -3.5907 [2.000] -3.5905 [2.000] 0.9035 [2.000] +[kpt 5 5 1] 0.9035 [2.000] 0.9035 [2.000] 0.9035 [2.000] 2.6005 [2.000] 2.6005 [2.000] +[kpt 5 5 2] 2.6005 [2.000] 2.6006 [2.000] 5.0762 [2.000] 5.0762 [2.000] 5.0762 [2.000] +[kpt 5 5 3] 5.0762 [2.000] 8.8571 [0.000] 8.8571 [0.000] 8.8572 [0.000] 8.8579 [0.000] +[kpt 5 5 4] 11.2309 [0.000] 11.2311 [0.000] 11.2311 [0.000] 11.2311 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 5 0] -4.8636 [2.000] -2.9125 [2.000] -2.9125 [2.000] -2.9125 [2.000] -0.0226 [2.000] -[kpt 6 5 1] -0.0226 [2.000] -0.0226 [2.000] 2.4496 [2.000] 2.8222 [2.000] 2.8222 [2.000] -[kpt 6 5 2] 2.8222 [2.000] 4.1773 [2.000] 4.1773 [2.000] 4.1773 [2.000] 5.6425 [2.000] -[kpt 6 5 3] 5.6425 [2.000] 7.8928 [0.000] 7.8928 [0.000] 7.8974 [0.000] 8.4800 [0.000] -[kpt 6 5 4] 9.9207 [0.000] 9.9207 [0.000] 10.8554 [0.000] 10.8555 [0.000] +[kpt 6 5 0] -4.8559 [2.000] -2.9041 [2.000] -2.9041 [2.000] -2.9041 [2.000] -0.0144 [2.000] +[kpt 6 5 1] -0.0144 [2.000] -0.0144 [2.000] 2.4574 [2.000] 2.8289 [2.000] 2.8289 [2.000] +[kpt 6 5 2] 2.8290 [2.000] 4.1847 [2.000] 4.1847 [2.000] 4.1847 [2.000] 5.6506 [2.000] +[kpt 6 5 3] 5.6506 [2.000] 7.8976 [0.000] 7.8976 [0.000] 7.8980 [0.000] 8.4872 [0.000] +[kpt 6 5 4] 9.9257 [0.000] 9.9260 [0.000] 10.8512 [0.000] 10.8512 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 5 0] -4.0943 [2.000] -4.0942 [2.000] -2.7543 [2.000] -2.7543 [2.000] -0.4425 [2.000] -[kpt 7 5 1] -0.4425 [2.000] 1.0782 [2.000] 1.0782 [2.000] 2.9138 [2.000] 2.9139 [2.000] -[kpt 7 5 2] 4.2186 [2.000] 4.2186 [2.000] 4.5585 [2.000] 4.5586 [2.000] 4.8037 [2.000] -[kpt 7 5 3] 4.8037 [2.000] 8.6559 [0.000] 8.6571 [0.000] 9.5068 [0.000] 9.5068 [0.000] -[kpt 7 5 4] 9.5165 [0.000] 9.5165 [0.000] 10.1065 [0.000] 10.1083 [0.000] +[kpt 7 5 0] -4.0864 [2.000] -4.0862 [2.000] -2.7457 [2.000] -2.7457 [2.000] -0.4349 [2.000] +[kpt 7 5 1] -0.4349 [2.000] 1.0860 [2.000] 1.0860 [2.000] 2.9209 [2.000] 2.9209 [2.000] +[kpt 7 5 2] 4.2258 [2.000] 4.2258 [2.000] 4.5664 [2.000] 4.5665 [2.000] 4.8113 [2.000] +[kpt 7 5 3] 4.8114 [2.000] 8.6613 [0.000] 8.6614 [0.000] 9.5036 [0.000] 9.5037 [0.000] +[kpt 7 5 4] 9.5154 [0.000] 9.5155 [0.000] 10.0862 [0.000] 10.0864 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 5 0] -3.4648 [2.000] -3.4648 [2.000] -3.4648 [2.000] -3.4646 [2.000] -0.0340 [2.000] -[kpt 8 5 1] -0.0340 [2.000] -0.0340 [2.000] -0.0340 [2.000] 3.9197 [2.000] 3.9197 [2.000] -[kpt 8 5 2] 3.9197 [2.000] 3.9197 [2.000] 5.1328 [2.000] 5.1328 [2.000] 5.1328 [2.000] -[kpt 8 5 3] 5.1328 [2.000] 8.8074 [0.000] 8.8076 [0.000] 8.8077 [0.000] 8.8078 [0.000] -[kpt 8 5 4] 10.2741 [0.000] 10.2794 [0.000] 10.2814 [0.000] 10.2817 [0.000] +[kpt 8 5 0] -3.4566 [2.000] -3.4566 [2.000] -3.4566 [2.000] -3.4564 [2.000] -0.0266 [2.000] +[kpt 8 5 1] -0.0266 [2.000] -0.0266 [2.000] -0.0266 [2.000] 3.9272 [2.000] 3.9272 [2.000] +[kpt 8 5 2] 3.9272 [2.000] 3.9272 [2.000] 5.1408 [2.000] 5.1408 [2.000] 5.1408 [2.000] +[kpt 8 5 3] 5.1408 [2.000] 8.8010 [0.000] 8.8014 [0.000] 8.8014 [0.000] 8.8053 [0.000] +[kpt 8 5 4] 10.2691 [0.000] 10.2701 [0.000] 10.2705 [0.000] 10.2705 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 5 0] -3.3008 [2.000] -3.3007 [2.000] -3.3007 [2.000] -3.3006 [2.000] -0.6424 [2.000] -[kpt 9 5 1] -0.6424 [2.000] -0.6424 [2.000] -0.6424 [2.000] 5.2024 [2.000] 5.2024 [2.000] -[kpt 9 5 2] 5.2024 [2.000] 5.2024 [2.000] 5.2024 [2.000] 5.2024 [2.000] 5.2024 [2.000] -[kpt 9 5 3] 5.2024 [2.000] 7.9854 [0.000] 7.9854 [0.000] 7.9855 [0.000] 7.9855 [0.000] -[kpt 9 5 4] 9.7287 [0.000] 9.7291 [0.000] 9.7298 [0.000] 9.7314 [0.000] +[kpt 9 5 0] -3.2923 [2.000] -3.2923 [2.000] -3.2923 [2.000] -3.2921 [2.000] -0.6355 [2.000] +[kpt 9 5 1] -0.6355 [2.000] -0.6355 [2.000] -0.6355 [2.000] 5.2104 [2.000] 5.2104 [2.000] +[kpt 9 5 2] 5.2104 [2.000] 5.2104 [2.000] 5.2104 [2.000] 5.2105 [2.000] 5.2105 [2.000] +[kpt 9 5 3] 5.2105 [2.000] 7.9935 [0.000] 7.9937 [0.000] 7.9937 [0.000] 7.9937 [0.000] +[kpt 9 5 4] 9.7289 [0.000] 9.7291 [0.000] 9.7292 [0.000] 9.7295 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 5/100 step time: 0.24 scf time: 3.76 secs RMS[dV]: 1.73e-03 ] + quench: [md: 0/100 scf: 5/100 step time: 0.74 scf time: 5.04 secs RMS[dV]: 2.50e-04 ] -average potential = 3.80e-16 -Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 2 steps +average potential = 4.32e-17 Davidson converged in 3 steps -Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 4 steps +Davidson converged in 3 steps +Davidson incomplete convergence steps = 8 -FERMI ENERGY = 6.41804731 eV -@@ EIGENVALUE SUM = 1.534658 Ha +FERMI ENERGY = 6.41574983 eV +@@ EIGENVALUE SUM = 1.532682 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.175494 Ha -@@ VXC = -12.581689 Ha -@@ EXC = -9.671366 Ha -@@ TOTAL ENERGY = -31.530031 Ha -@@ estimated error = 8.94e-05 Ha +@@ ELECTROSTATIC = -2.173289 Ha +@@ VXC = -12.580720 Ha +@@ EXC = -9.670601 Ha +@@ TOTAL ENERGY = -31.530004 Ha +@@ estimated error = 1.86e-07 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 6/100 step time: 0.28 scf time: 4.03 secs RMS[dV]: 9.88e-04 ] + quench: [md: 0/100 scf: 6/100 step time: 1.04 scf time: 6.08 secs RMS[dV]: 5.37e-05 ] -average potential = 3.25e-16 -Davidson converged in 4 steps -Davidson converged in 4 steps -Davidson converged in 5 steps -Davidson converged in 4 steps -Davidson converged in 4 steps +average potential = 1.36e-16 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps -FERMI ENERGY = 6.41417091 eV -@@ EIGENVALUE SUM = 1.531182 Ha +FERMI ENERGY = 6.41604891 eV +@@ EIGENVALUE SUM = 1.532958 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.171634 Ha -@@ VXC = -12.579840 Ha -@@ EXC = -9.669902 Ha -@@ TOTAL ENERGY = -31.530030 Ha -@@ estimated error = 9.99e-07 Ha +@@ ELECTROSTATIC = -2.173595 Ha +@@ VXC = -12.580849 Ha +@@ EXC = -9.670698 Ha +@@ TOTAL ENERGY = -31.530003 Ha +@@ estimated error = 5.76e-08 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 7/100 step time: 0.58 scf time: 4.61 secs RMS[dV]: 1.36e-04 ] + quench: [md: 0/100 scf: 7/100 step time: 0.46 scf time: 6.54 secs RMS[dV]: 2.14e-05 ] -average potential = 2.80e-16 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps + Finished EXX inner loop in 8 scf steps, exx step time = 9.48, vexx_rms = 1.44e-02, total energy = -31.530003 Ha -FERMI ENERGY = 6.41564335 eV -@@ EIGENVALUE SUM = 1.532550 Ha -@@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.173165 Ha -@@ VXC = -12.580623 Ha -@@ EXC = -9.670522 Ha -@@ TOTAL ENERGY = -31.530031 Ha -@@ estimated error = 9.10e-07 Ha -Charge density mixing: Broyden - quench: [md: 0/100 scf: 8/100 step time: 0.28 scf time: 4.89 secs RMS[dV]: 9.63e-05 ] +Diagonalization using lapack for step=0 count=6 -average potential = -6.54e-16 -Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 3 steps +Diagonalization using lapack for step=0 count=7 -FERMI ENERGY = 6.41587901 eV -@@ EIGENVALUE SUM = 1.532803 Ha -@@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.173449 Ha -@@ VXC = -12.580774 Ha -@@ EXC = -9.670641 Ha -@@ TOTAL ENERGY = -31.530031 Ha -@@ estimated error = 7.53e-08 Ha -Charge density mixing: Broyden - quench: [md: 0/100 scf: 9/100 step time: 0.42 scf time: 5.31 secs RMS[dV]: 3.37e-05 ] +Diagonalization using lapack for step=0 count=8 + + +Diagonalization using lapack for step=0 count=9 + + +Diagonalization using lapack for step=0 count=10 -average potential = -4.48e-16 -Davidson converged in 8 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -FERMI ENERGY = 6.41610148 eV -@@ EIGENVALUE SUM = 1.533001 Ha +FERMI ENERGY = 5.98796773 eV +@@ EIGENVALUE SUM = 0.443736 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.173668 Ha -@@ VXC = -12.580871 Ha -@@ EXC = -9.670719 Ha -@@ TOTAL ENERGY = -31.530031 Ha -@@ estimated error = 1.23e-08 Ha -Charge density mixing: Broyden +@@ ELECTROSTATIC = -2.173679 Ha +@@ VXC = -10.447246 Ha +@@ EXC = -7.968397 Ha +@@ FOCK = -1.747007 Ha +@@ TOTAL ENERGY = -31.303605 Ha +@@ estimated error = **************** +Charge density mixing: Linear with a constant of 0.50 WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 8 files = 3.5 Mb -WriteData: writing took 0.0 seconds, writing speed 818.906 Mbps +WriteData: writing took 0.0 seconds, writing speed 977.907 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 10 0] -5.6686 [2.000] -1.4594 [2.000] -1.4594 [2.000] -1.4594 [2.000] -1.4594 [2.000] -[kpt 0 10 1] -1.4594 [2.000] -1.4594 [2.000] 3.5278 [2.000] 3.5278 [2.000] 3.5278 [2.000] -[kpt 0 10 2] 3.5278 [2.000] 3.5278 [2.000] 3.5278 [2.000] 6.4161 [2.000] 6.4161 [2.000] -[kpt 0 10 3] 6.4161 [2.000] 7.0693 [0.000] 7.0693 [0.000] 7.0693 [0.000] 7.0693 [0.000] -[kpt 0 10 4] 7.0693 [0.000] 7.0696 [0.000] 8.9826 [0.000] 8.9826 [0.000] +[kpt 0 0 0] -7.4198 [2.000] -2.7369 [2.000] -2.7102 [2.000] -2.7086 [2.000] -2.7051 [2.000] +[kpt 0 0 1] -2.7029 [2.000] -2.6616 [2.000] 2.8291 [2.000] 2.8293 [2.000] 2.8326 [2.000] +[kpt 0 0 2] 2.8386 [2.000] 2.8401 [2.000] 2.8406 [2.000] 5.9792 [2.000] 5.9825 [2.000] +[kpt 0 0 3] 5.9880 [2.000] 7.1685 [0.000] 7.1691 [0.000] 7.1691 [0.000] 7.1691 [0.000] +[kpt 0 0 4] 7.1696 [0.000] 9.2174 [0.000] 9.2190 [0.000] 9.2202 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 10 0] -5.3915 [2.000] -3.2371 [2.000] -1.3778 [2.000] -1.3778 [2.000] -1.3778 [2.000] -[kpt 1 10 1] -1.3778 [2.000] 0.6439 [2.000] 2.9435 [2.000] 2.9435 [2.000] 2.9435 [2.000] -[kpt 1 10 2] 2.9435 [2.000] 3.7761 [2.000] 3.7761 [2.000] 5.0959 [2.000] 5.5967 [2.000] -[kpt 1 10 3] 5.5967 [2.000] 6.9845 [0.000] 8.3539 [0.000] 8.3539 [0.000] 8.3540 [0.000] -[kpt 1 10 4] 8.3540 [0.000] 8.4184 [0.000] 10.1385 [0.000] 10.1385 [0.000] +[kpt 1 0 0] -7.1087 [2.000] -4.7128 [2.000] -2.6504 [2.000] -2.6304 [2.000] -2.6121 [2.000] +[kpt 1 0 1] -2.5798 [2.000] -0.3409 [2.000] 2.2394 [2.000] 2.2443 [2.000] 2.2470 [2.000] +[kpt 1 0 2] 2.2496 [2.000] 3.1089 [2.000] 3.1198 [2.000] 4.5999 [2.000] 5.1228 [2.000] +[kpt 1 0 3] 5.1260 [2.000] 7.0710 [0.000] 8.5215 [0.000] 8.5219 [0.000] 8.5226 [0.000] +[kpt 1 0 4] 8.5229 [0.000] 8.6119 [0.000] 10.4417 [0.000] 10.4428 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 10 0] -4.5703 [2.000] -4.5701 [2.000] -1.2877 [2.000] -1.2877 [2.000] -1.2877 [2.000] -[kpt 2 10 1] -1.2877 [2.000] 2.4941 [2.000] 2.4941 [2.000] 2.4941 [2.000] 2.4941 [2.000] -[kpt 2 10 2] 2.8999 [2.000] 2.9000 [2.000] 4.5006 [2.000] 4.5006 [2.000] 4.5006 [2.000] -[kpt 2 10 3] 4.5006 [2.000] 7.5162 [0.000] 7.5163 [0.000] 9.5178 [0.000] 9.5180 [0.000] -[kpt 2 10 4] 11.4494 [0.000] 11.4494 [0.000] 11.4505 [0.000] 11.4507 [0.000] +[kpt 2 0 0] -6.2202 [2.000] -6.1845 [2.000] -2.5561 [2.000] -2.5542 [2.000] -2.5162 [2.000] +[kpt 2 0 1] -2.5061 [2.000] 1.7734 [2.000] 1.7743 [2.000] 1.7795 [2.000] 1.7819 [2.000] +[kpt 2 0 2] 2.1600 [2.000] 2.1880 [2.000] 3.9143 [2.000] 3.9198 [2.000] 3.9208 [2.000] +[kpt 2 0 3] 3.9299 [2.000] 7.6406 [0.000] 7.6411 [0.000] 9.8204 [0.000] 9.8227 [0.000] +[kpt 2 0 4] 10.9654 [0.000] 10.9657 [0.000] 10.9669 [0.000] 10.9671 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 10 0] -5.1200 [2.000] -3.0341 [2.000] -3.0341 [2.000] -1.8725 [2.000] -0.8627 [2.000] -[kpt 3 10 1] 0.4222 [2.000] 0.4222 [2.000] 2.0366 [2.000] 3.0000 [2.000] 3.0000 [2.000] -[kpt 3 10 2] 3.6128 [2.000] 3.6128 [2.000] 3.7250 [2.000] 3.9611 [2.000] 4.7599 [2.000] -[kpt 3 10 3] 6.1245 [2.000] 7.5736 [0.000] 8.3402 [0.000] 8.3402 [0.000] 9.0272 [0.000] -[kpt 3 10 4] 9.0272 [0.000] 9.5118 [0.000] 9.5486 [0.000] 9.7847 [0.000] +[kpt 3 0 0] -6.8045 [2.000] -4.4836 [2.000] -4.4774 [2.000] -3.2189 [2.000] -1.9920 [2.000] +[kpt 3 0 1] -0.6130 [2.000] -0.6100 [2.000] 1.2792 [2.000] 2.3186 [2.000] 2.3188 [2.000] +[kpt 3 0 2] 2.9768 [2.000] 2.9774 [2.000] 3.0959 [2.000] 3.3124 [2.000] 4.2454 [2.000] +[kpt 3 0 3] 5.6607 [2.000] 7.7148 [0.000] 8.5008 [0.000] 8.5010 [0.000] 9.2614 [0.000] +[kpt 3 0 4] 9.2615 [0.000] 9.8399 [0.000] 9.8465 [0.000] 10.0256 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 10 0] -4.3185 [2.000] -4.3183 [2.000] -2.4979 [2.000] -2.4978 [2.000] -0.1944 [2.000] -[kpt 4 10 1] -0.1944 [2.000] 2.1099 [2.000] 2.1099 [2.000] 2.1147 [2.000] 2.1147 [2.000] -[kpt 4 10 2] 3.6591 [2.000] 3.6591 [2.000] 3.7913 [2.000] 3.7913 [2.000] 4.9726 [2.000] -[kpt 4 10 3] 4.9726 [2.000] 8.8555 [0.000] 8.8565 [0.000] 9.2671 [0.000] 9.2673 [0.000] -[kpt 4 10 4] 10.3755 [0.000] 10.3854 [0.000] 10.9633 [0.000] 10.9642 [0.000] +[kpt 4 0 0] -5.9334 [2.000] -5.9064 [2.000] -3.9268 [2.000] -3.8787 [2.000] -1.3237 [2.000] +[kpt 4 0 1] -1.2512 [2.000] 1.2824 [2.000] 1.2847 [2.000] 1.3663 [2.000] 1.3664 [2.000] +[kpt 4 0 2] 3.0385 [2.000] 3.0544 [2.000] 3.1696 [2.000] 3.1786 [2.000] 4.4337 [2.000] +[kpt 4 0 3] 4.4535 [2.000] 9.0582 [0.000] 9.0603 [0.000] 9.5104 [0.000] 9.5127 [0.000] +[kpt 4 0 4] 10.7618 [0.000] 10.7732 [0.000] 10.9131 [0.000] 11.3385 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 10 0] -3.5913 [2.000] -3.5913 [2.000] -3.5913 [2.000] -3.5911 [2.000] 0.9029 [2.000] -[kpt 5 10 1] 0.9029 [2.000] 0.9029 [2.000] 0.9029 [2.000] 2.6002 [2.000] 2.6002 [2.000] -[kpt 5 10 2] 2.6002 [2.000] 2.6003 [2.000] 5.0756 [2.000] 5.0756 [2.000] 5.0756 [2.000] -[kpt 5 10 3] 5.0756 [2.000] 8.8565 [0.000] 8.8566 [0.000] 8.8566 [0.000] 8.8566 [0.000] -[kpt 5 10 4] 11.2304 [0.000] 11.2305 [0.000] 11.2305 [0.000] 11.2305 [0.000] +[kpt 5 0 0] -5.1654 [2.000] -5.1139 [2.000] -5.1073 [2.000] -5.0996 [2.000] -0.0845 [2.000] +[kpt 5 0 1] -0.0827 [2.000] -0.0751 [2.000] -0.0116 [2.000] 1.8860 [2.000] 1.9027 [2.000] +[kpt 5 0 2] 1.9042 [2.000] 1.9045 [2.000] 4.5234 [2.000] 4.5318 [2.000] 4.5362 [2.000] +[kpt 5 0 3] 4.5368 [2.000] 9.1076 [0.000] 9.1079 [0.000] 9.1100 [0.000] 9.1110 [0.000] +[kpt 5 0 4] 11.6812 [0.000] 11.6868 [0.000] 11.6868 [0.000] 11.6870 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 10 0] -4.8564 [2.000] -2.9047 [2.000] -2.9047 [2.000] -2.9047 [2.000] -0.0149 [2.000] -[kpt 6 10 1] -0.0149 [2.000] -0.0149 [2.000] 2.4569 [2.000] 2.8286 [2.000] 2.8286 [2.000] -[kpt 6 10 2] 2.8286 [2.000] 4.1841 [2.000] 4.1841 [2.000] 4.1841 [2.000] 5.6500 [2.000] -[kpt 6 10 3] 5.6500 [2.000] 7.8975 [0.000] 7.8975 [0.000] 7.8979 [0.000] 8.4867 [0.000] -[kpt 6 10 4] 9.9243 [0.000] 9.9243 [0.000] 10.8513 [0.000] 10.8514 [0.000] +[kpt 6 0 0] -6.5101 [2.000] -4.3472 [2.000] -4.3418 [2.000] -4.3386 [2.000] -1.0936 [2.000] +[kpt 6 0 1] -1.0926 [2.000] -1.0655 [2.000] 1.6943 [2.000] 2.1478 [2.000] 2.1524 [2.000] +[kpt 6 0 2] 2.1529 [2.000] 3.5604 [2.000] 3.5622 [2.000] 3.5623 [2.000] 5.1578 [2.000] +[kpt 6 0 3] 5.1623 [2.000] 8.0599 [0.000] 8.0600 [0.000] 8.0607 [0.000] 8.7413 [0.000] +[kpt 6 0 4] 10.2301 [0.000] 10.2325 [0.000] 11.2049 [0.000] 11.2059 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 10 0] -4.0869 [2.000] -4.0867 [2.000] -2.7464 [2.000] -2.7464 [2.000] -0.4354 [2.000] -[kpt 7 10 1] -0.4354 [2.000] 1.0854 [2.000] 1.0854 [2.000] 2.9205 [2.000] 2.9205 [2.000] -[kpt 7 10 2] 4.2253 [2.000] 4.2253 [2.000] 4.5659 [2.000] 4.5659 [2.000] 4.8107 [2.000] -[kpt 7 10 3] 4.8108 [2.000] 8.6607 [0.000] 8.6609 [0.000] 9.5045 [0.000] 9.5045 [0.000] -[kpt 7 10 4] 9.5150 [0.000] 9.5150 [0.000] 10.0850 [0.000] 10.0856 [0.000] +[kpt 7 0 0] -5.6742 [2.000] -5.6504 [2.000] -4.1949 [2.000] -4.1786 [2.000] -1.5533 [2.000] +[kpt 7 0 1] -1.5162 [2.000] 0.1507 [2.000] 0.1567 [2.000] 2.2396 [2.000] 2.2428 [2.000] +[kpt 7 0 2] 3.6320 [2.000] 3.6354 [2.000] 4.0190 [2.000] 4.0388 [2.000] 4.2477 [2.000] +[kpt 7 0 3] 4.2544 [2.000] 8.8707 [0.000] 8.8717 [0.000] 9.7640 [0.000] 9.7641 [0.000] +[kpt 7 0 4] 9.7965 [0.000] 9.7980 [0.000] 10.4272 [0.000] 10.4296 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 10 0] -3.4571 [2.000] -3.4571 [2.000] -3.4571 [2.000] -3.4570 [2.000] -0.0271 [2.000] -[kpt 8 10 1] -0.0271 [2.000] -0.0271 [2.000] -0.0271 [2.000] 3.9267 [2.000] 3.9267 [2.000] -[kpt 8 10 2] 3.9267 [2.000] 3.9267 [2.000] 5.1402 [2.000] 5.1402 [2.000] 5.1402 [2.000] -[kpt 8 10 3] 5.1402 [2.000] 8.7974 [0.000] 8.7977 [0.000] 8.7977 [0.000] 8.8005 [0.000] -[kpt 8 10 4] 10.2693 [0.000] 10.2693 [0.000] 10.2693 [0.000] 10.2694 [0.000] +[kpt 8 0 0] -5.0127 [2.000] -4.9693 [2.000] -4.9628 [2.000] -4.9625 [2.000] -1.0949 [2.000] +[kpt 8 0 1] -1.0946 [2.000] -1.0900 [2.000] -1.0406 [2.000] 3.3217 [2.000] 3.3292 [2.000] +[kpt 8 0 2] 3.3297 [2.000] 3.3399 [2.000] 4.5886 [2.000] 4.5949 [2.000] 4.6005 [2.000] +[kpt 8 0 3] 4.6010 [2.000] 9.0501 [0.000] 9.0502 [0.000] 9.0535 [0.000] 9.0564 [0.000] +[kpt 8 0 4] 10.6136 [0.000] 10.6143 [0.000] 10.6152 [0.000] 10.6164 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 10 0] -3.2929 [2.000] -3.2929 [2.000] -3.2929 [2.000] -3.2927 [2.000] -0.6359 [2.000] -[kpt 9 10 1] -0.6359 [2.000] -0.6359 [2.000] -0.6359 [2.000] 5.2098 [2.000] 5.2098 [2.000] -[kpt 9 10 2] 5.2098 [2.000] 5.2098 [2.000] 5.2098 [2.000] 5.2098 [2.000] 5.2098 [2.000] -[kpt 9 10 3] 5.2098 [2.000] 7.9930 [0.000] 7.9933 [0.000] 7.9933 [0.000] 7.9933 [0.000] -[kpt 9 10 4] 9.7286 [0.000] 9.7287 [0.000] 9.7287 [0.000] 9.7290 [0.000] +[kpt 9 0 0] -4.8246 [2.000] -4.8148 [2.000] -4.8026 [2.000] -4.8010 [2.000] -1.7612 [2.000] +[kpt 9 0 1] -1.7602 [2.000] -1.7386 [2.000] -1.7317 [2.000] 4.6588 [2.000] 4.6605 [2.000] +[kpt 9 0 2] 4.6620 [2.000] 4.6620 [2.000] 4.6621 [2.000] 4.6677 [2.000] 4.6682 [2.000] +[kpt 9 0 3] 4.6686 [2.000] 8.2142 [0.000] 8.2142 [0.000] 8.2166 [0.000] 8.2166 [0.000] +[kpt 9 0 4] 10.0252 [0.000] 10.0254 [0.000] 10.0261 [0.000] 10.0265 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 10/100 step time: 0.52 scf time: 5.83 secs RMS[dV]: 1.27e-05 ] + quench: [md: 0/100 scf: 0/100 step time: 0.64 scf time: 11.39 secs RMS[dV]: ******** ] - Finished EXX inner loop in 11 scf steps, exx step time = 10.01, vexx_rms = 1.44e-02, total energy = -31.530031 Ha +average potential = -1.87e-16 -Diagonalization using lapack for step=0 count=26 +Diagonalization using lapack for step=1 count=11 -Diagonalization using lapack for step=0 count=27 +Diagonalization using lapack for step=1 count=12 -Diagonalization using lapack for step=0 count=28 +Diagonalization using lapack for step=1 count=13 -Diagonalization using lapack for step=0 count=29 +Diagonalization using lapack for step=1 count=14 -Diagonalization using lapack for step=0 count=30 +Diagonalization using lapack for step=1 count=15 -FERMI ENERGY = 5.92138592 eV -@@ EIGENVALUE SUM = 0.176452 Ha +FERMI ENERGY = 5.98294971 eV +@@ EIGENVALUE SUM = 0.433949 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.173647 Ha -@@ VXC = -10.447221 Ha -@@ EXC = -7.968381 Ha -@@ FOCK = -1.747005 Ha -@@ TOTAL ENERGY = -31.570867 Ha -@@ estimated error = **************** +@@ ELECTROSTATIC = -2.166962 Ha +@@ VXC = -10.442192 Ha +@@ EXC = -7.965177 Ha +@@ FOCK = -1.747007 Ha +@@ TOTAL ENERGY = -31.308509 Ha +@@ estimated error = 1.15e-04 Ha Charge density mixing: Linear with a constant of 0.50 -WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 8 files = 3.5 Mb -WriteData: writing took 0.0 seconds, writing speed 730.593 Mbps -WriteRestart: writing took 0.0 seconds + quench: [md: 0/100 scf: 1/100 step time: 0.64 scf time: 12.02 secs RMS[dV]: 1.12e-03 ] -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 +average potential = -2.22e-16 -[kpt 0 0 0] -8.1184 [2.000] -3.0636 [2.000] -3.0634 [2.000] -3.0634 [2.000] -3.0616 [2.000] -[kpt 0 0 1] -3.0616 [2.000] -3.0616 [2.000] 2.7113 [2.000] 2.7113 [2.000] 2.7113 [2.000] -[kpt 0 0 2] 2.7113 [2.000] 2.7113 [2.000] 2.7113 [2.000] 5.9214 [2.000] 5.9214 [2.000] -[kpt 0 0 3] 5.9214 [2.000] 7.1776 [0.000] 7.1776 [0.000] 7.1776 [0.000] 7.1777 [0.000] -[kpt 0 0 4] 7.1777 [0.000] 7.1783 [0.000] 9.2420 [0.000] 9.2420 [0.000] +Diagonalization using lapack for step=2 count=16 +Diagonalization using lapack for step=2 count=17 -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 +Diagonalization using lapack for step=2 count=18 -[kpt 1 0 0] -7.7809 [2.000] -5.1803 [2.000] -2.9724 [2.000] -2.9723 [2.000] -2.9705 [2.000] -[kpt 1 0 1] -2.9705 [2.000] -0.5808 [2.000] 2.1182 [2.000] 2.1183 [2.000] 2.1183 [2.000] -[kpt 1 0 2] 2.1183 [2.000] 2.9992 [2.000] 2.9993 [2.000] 4.5372 [2.000] 5.0576 [2.000] -[kpt 1 0 3] 5.0576 [2.000] 7.0724 [0.000] 8.5352 [0.000] 8.5353 [0.000] 8.5359 [0.000] -[kpt 1 0 4] 8.5359 [0.000] 8.6208 [0.000] 10.4681 [0.000] 10.4684 [0.000] +Diagonalization using lapack for step=2 count=19 +Diagonalization using lapack for step=2 count=20 -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 0 0] -6.7852 [2.000] -6.7837 [2.000] -2.8728 [2.000] -2.8727 [2.000] -2.8710 [2.000] -[kpt 2 0 1] -2.8710 [2.000] 1.6442 [2.000] 1.6443 [2.000] 1.6443 [2.000] 1.6444 [2.000] -[kpt 2 0 2] 2.0471 [2.000] 2.0474 [2.000] 3.8307 [2.000] 3.8307 [2.000] 3.8313 [2.000] -[kpt 2 0 3] 3.8313 [2.000] 7.6379 [0.000] 7.6434 [0.000] 9.8542 [0.000] 9.8603 [0.000] -[kpt 2 0 4] 11.9799 [0.000] 11.9800 [0.000] 11.9818 [0.000] 11.9821 [0.000] +FERMI ENERGY = 5.99134896 eV +@@ EIGENVALUE SUM = 0.440764 Ha +@@ ION_ION = -33.799517 Ha +@@ ELECTROSTATIC = -2.177898 Ha +@@ VXC = -10.448547 Ha +@@ EXC = -7.969464 Ha +@@ FOCK = -1.747007 Ha +@@ TOTAL ENERGY = -31.310561 Ha +@@ estimated error = 1.04e-04 Ha +Charge density mixing: Linear with a constant of 0.50 + quench: [md: 0/100 scf: 2/100 step time: 0.99 scf time: 13.02 secs RMS[dV]: 9.95e-04 ] +average potential = 1.60e-16 +Diagonalization using lapack for step=3 count=21 -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 0 0] -7.4496 [2.000] -4.9389 [2.000] -4.9388 [2.000] -3.5686 [2.000] -2.3491 [2.000] -[kpt 3 0 1] -0.8425 [2.000] -0.8424 [2.000] 1.1376 [2.000] 2.1945 [2.000] 2.1947 [2.000] -[kpt 3 0 2] 2.8625 [2.000] 2.8627 [2.000] 2.9987 [2.000] 3.2057 [2.000] 4.1740 [2.000] -[kpt 3 0 3] 5.6046 [2.000] 7.7285 [0.000] 8.5089 [0.000] 8.5092 [0.000] 9.2863 [0.000] -[kpt 3 0 4] 9.2867 [0.000] 9.8681 [0.000] 9.8880 [0.000] 10.0289 [0.000] +Diagonalization using lapack for step=3 count=22 +Diagonalization using lapack for step=3 count=23 -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 +Diagonalization using lapack for step=3 count=24 -[kpt 4 0 0] -6.4794 [2.000] -6.4780 [2.000] -4.3067 [2.000] -4.3059 [2.000] -1.5616 [2.000] -[kpt 4 0 1] -1.5610 [2.000] 1.1393 [2.000] 1.1402 [2.000] 1.2272 [2.000] 1.2275 [2.000] -[kpt 4 0 2] 2.9487 [2.000] 2.9498 [2.000] 3.0682 [2.000] 3.0686 [2.000] 4.3669 [2.000] -[kpt 4 0 3] 4.3681 [2.000] 9.0653 [0.000] 9.0708 [0.000] 9.5315 [0.000] 9.5340 [0.000] -[kpt 4 0 4] 10.8288 [0.000] 10.8363 [0.000] 11.3660 [0.000] 11.3676 [0.000] +Diagonalization using lapack for step=3 count=25 +FERMI ENERGY = 5.99907433 eV +@@ EIGENVALUE SUM = 0.447383 Ha +@@ ION_ION = -33.799517 Ha +@@ ELECTROSTATIC = -2.187811 Ha +@@ VXC = -10.454028 Ha +@@ EXC = -7.973145 Ha +@@ FOCK = -1.747007 Ha +@@ TOTAL ENERGY = -31.312054 Ha +@@ estimated error = 6.59e-05 Ha +Charge density mixing: Linear with a constant of 0.50 + quench: [md: 0/100 scf: 3/100 step time: 0.73 scf time: 13.75 secs RMS[dV]: 8.12e-04 ] -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 0 0] -5.6135 [2.000] -5.6124 [2.000] -5.6123 [2.000] -5.6114 [2.000] -0.2695 [2.000] -[kpt 5 0 1] -0.2688 [2.000] -0.2686 [2.000] -0.2685 [2.000] 1.7708 [2.000] 1.7723 [2.000] -[kpt 5 0 2] 1.7724 [2.000] 1.7731 [2.000] 4.4481 [2.000] 4.4484 [2.000] 4.4485 [2.000] -[kpt 5 0 3] 4.4489 [2.000] 9.1330 [0.000] 9.1332 [0.000] 9.1339 [0.000] 9.1347 [0.000] -[kpt 5 0 4] 11.7183 [0.000] 11.7183 [0.000] 11.7183 [0.000] 11.7186 [0.000] +average potential = -2.06e-17 +Diagonalization using lapack for step=4 count=26 +Diagonalization using lapack for step=4 count=27 -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 0 0] -7.1324 [2.000] -4.7926 [2.000] -4.7924 [2.000] -4.7924 [2.000] -1.3342 [2.000] -[kpt 6 0 1] -1.3341 [2.000] -1.3341 [2.000] 1.5650 [2.000] 2.0161 [2.000] 2.0161 [2.000] -[kpt 6 0 2] 2.0167 [2.000] 3.4580 [2.000] 3.4581 [2.000] 3.4581 [2.000] 5.0934 [2.000] -[kpt 6 0 3] 5.0936 [2.000] 8.0744 [0.000] 8.0746 [0.000] 8.0754 [0.000] 8.7544 [0.000] -[kpt 6 0 4] 10.2586 [0.000] 10.2588 [0.000] 11.2313 [0.000] 11.2316 [0.000] +Diagonalization using lapack for step=4 count=28 +Diagonalization using lapack for step=4 count=29 -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 +Diagonalization using lapack for step=4 count=30 -[kpt 7 0 0] -6.2044 [2.000] -6.2031 [2.000] -4.6114 [2.000] -4.6113 [2.000] -1.8035 [2.000] -[kpt 7 0 1] -1.8034 [2.000] -0.0242 [2.000] -0.0226 [2.000] 2.1148 [2.000] 2.1148 [2.000] -[kpt 7 0 2] 3.5352 [2.000] 3.5352 [2.000] 3.9466 [2.000] 3.9470 [2.000] 4.1683 [2.000] -[kpt 7 0 3] 4.1689 [2.000] 8.8831 [0.000] 8.8910 [0.000] 9.7797 [0.000] 9.7797 [0.000] -[kpt 7 0 4] 9.8334 [0.000] 9.8334 [0.000] 10.4627 [0.000] 10.4630 [0.000] +FERMI ENERGY = 6.00371588 eV +@@ EIGENVALUE SUM = 0.451413 Ha +@@ ION_ION = -33.799517 Ha +@@ ELECTROSTATIC = -2.193774 Ha +@@ VXC = -10.457326 Ha +@@ EXC = -7.975358 Ha +@@ FOCK = -1.747007 Ha +@@ TOTAL ENERGY = -31.312903 Ha +@@ estimated error = 2.39e-05 Ha +Charge density mixing: Linear with a constant of 0.50 + quench: [md: 0/100 scf: 4/100 step time: 0.77 scf time: 14.52 secs RMS[dV]: 4.90e-04 ] +average potential = -1.40e-16 -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 +Diagonalization using lapack for step=5 count=31 -[kpt 8 0 0] -5.4549 [2.000] -5.4542 [2.000] -5.4541 [2.000] -5.4533 [2.000] -1.3118 [2.000] -[kpt 8 0 1] -1.3100 [2.000] -1.3097 [2.000] -1.3097 [2.000] 3.2331 [2.000] 3.2335 [2.000] -[kpt 8 0 2] 3.2337 [2.000] 3.2339 [2.000] 4.5194 [2.000] 4.5199 [2.000] 4.5200 [2.000] -[kpt 8 0 3] 4.5200 [2.000] 9.0748 [0.000] 9.0754 [0.000] 9.0757 [0.000] 9.0833 [0.000] -[kpt 8 0 4] 10.6426 [0.000] 10.6433 [0.000] 10.6434 [0.000] 10.6438 [0.000] +Diagonalization using lapack for step=5 count=32 +Diagonalization using lapack for step=5 count=33 -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 0 0] -5.2672 [2.000] -5.2670 [2.000] -5.2669 [2.000] -5.2668 [2.000] -2.0058 [2.000] -[kpt 9 0 1] -2.0042 [2.000] -2.0042 [2.000] -2.0039 [2.000] 4.5898 [2.000] 4.5899 [2.000] -[kpt 9 0 2] 4.5901 [2.000] 4.5902 [2.000] 4.5904 [2.000] 4.5908 [2.000] 4.5911 [2.000] -[kpt 9 0 3] 4.5913 [2.000] 8.2263 [0.000] 8.2263 [0.000] 8.2268 [0.000] 8.2269 [0.000] -[kpt 9 0 4] 10.0529 [0.000] 10.0530 [0.000] 10.0533 [0.000] 10.0538 [0.000] +Diagonalization using lapack for step=5 count=34 +Diagonalization using lapack for step=5 count=35 -Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.48 scf time: 11.94 secs RMS[dV]: 5.72e-02 ] +FERMI ENERGY = 6.00612446 eV +@@ EIGENVALUE SUM = 0.453522 Ha +@@ ION_ION = -33.799517 Ha +@@ ELECTROSTATIC = -2.196883 Ha +@@ VXC = -10.459067 Ha +@@ EXC = -7.976526 Ha +@@ FOCK = -1.747007 Ha +@@ TOTAL ENERGY = -31.313330 Ha +@@ estimated error = 6.90e-06 Ha +Charge density mixing: Linear with a constant of 0.50 -average potential = -8.43e-17 -Diagonalization using lapack for step=1 count=31 +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 +[kpt 0 5 0] -7.4316 [2.000] -2.7328 [2.000] -2.7054 [2.000] -2.7031 [2.000] -2.7022 [2.000] +[kpt 0 5 1] -2.7009 [2.000] -2.6561 [2.000] 2.8416 [2.000] 2.8420 [2.000] 2.8437 [2.000] +[kpt 0 5 2] 2.8513 [2.000] 2.8523 [2.000] 2.8526 [2.000] 5.9977 [2.000] 6.0017 [2.000] +[kpt 0 5 3] 6.0061 [2.000] 7.1773 [0.000] 7.1779 [0.000] 7.1782 [0.000] 7.1785 [0.000] +[kpt 0 5 4] 7.1789 [0.000] 9.2264 [0.000] 9.2279 [0.000] 9.2289 [0.000] -Diagonalization using lapack for step=1 count=32 -Diagonalization using lapack for step=1 count=33 +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -Diagonalization using lapack for step=1 count=34 +[kpt 1 5 0] -7.1190 [2.000] -4.7135 [2.000] -2.6453 [2.000] -2.6259 [2.000] -2.6076 [2.000] +[kpt 1 5 1] -2.5748 [2.000] -0.3332 [2.000] 2.2509 [2.000] 2.2537 [2.000] 2.2586 [2.000] +[kpt 1 5 2] 2.2602 [2.000] 3.1218 [2.000] 3.1318 [2.000] 4.6185 [2.000] 5.1389 [2.000] +[kpt 1 5 3] 5.1418 [2.000] 7.0807 [0.000] 8.5315 [0.000] 8.5322 [0.000] 8.5328 [0.000] +[kpt 1 5 4] 8.5330 [0.000] 8.6211 [0.000] 10.4537 [0.000] 10.4542 [0.000] -Diagonalization using lapack for step=1 count=35 -FERMI ENERGY = 5.93584348 eV -@@ EIGENVALUE SUM = 0.189043 Ha -@@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.189681 Ha -@@ VXC = -10.455150 Ha -@@ EXC = -7.973873 Ha -@@ FOCK = -1.747005 Ha -@@ TOTAL ENERGY = -31.571874 Ha -@@ estimated error = 1.95e-04 Ha -Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 0.46 scf time: 12.40 secs RMS[dV]: 1.50e-03 ] +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 +[kpt 2 5 0] -6.2240 [2.000] -6.1946 [2.000] -2.5501 [2.000] -2.5492 [2.000] -2.5107 [2.000] +[kpt 2 5 1] -2.5006 [2.000] 1.7831 [2.000] 1.7842 [2.000] 1.7882 [2.000] 1.7905 [2.000] +[kpt 2 5 2] 2.1767 [2.000] 2.1990 [2.000] 3.9297 [2.000] 3.9345 [2.000] 3.9345 [2.000] +[kpt 2 5 3] 3.9420 [2.000] 7.6503 [0.000] 7.6508 [0.000] 9.8280 [0.000] 9.8292 [0.000] +[kpt 2 5 4] 10.9776 [0.000] 10.9779 [0.000] 10.9781 [0.000] 10.9783 [0.000] -average potential = -1.07e-16 -Diagonalization using lapack for step=2 count=36 -Diagonalization using lapack for step=2 count=37 +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 +[kpt 3 5 0] -6.8151 [2.000] -4.4816 [2.000] -4.4784 [2.000] -3.2151 [2.000] -1.9864 [2.000] +[kpt 3 5 1] -0.6040 [2.000] -0.6026 [2.000] 1.2909 [2.000] 2.3295 [2.000] 2.3297 [2.000] +[kpt 3 5 2] 2.9883 [2.000] 2.9886 [2.000] 3.1121 [2.000] 3.3235 [2.000] 4.2594 [2.000] +[kpt 3 5 3] 5.6786 [2.000] 7.7242 [0.000] 8.5113 [0.000] 8.5114 [0.000] 9.2706 [0.000] +[kpt 3 5 4] 9.2707 [0.000] 9.8490 [0.000] 9.8571 [0.000] 10.0409 [0.000] -Diagonalization using lapack for step=2 count=38 -Diagonalization using lapack for step=2 count=39 +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -Diagonalization using lapack for step=2 count=40 +[kpt 4 5 0] -5.9370 [2.000] -5.9155 [2.000] -3.9238 [2.000] -3.8767 [2.000] -1.3150 [2.000] +[kpt 4 5 1] -1.2448 [2.000] 1.2961 [2.000] 1.2972 [2.000] 1.3753 [2.000] 1.3769 [2.000] +[kpt 4 5 2] 3.0523 [2.000] 3.0653 [2.000] 3.1791 [2.000] 3.1918 [2.000] 4.4486 [2.000] +[kpt 4 5 3] 4.4671 [2.000] 9.0691 [0.000] 9.0706 [0.000] 9.5202 [0.000] 9.5218 [0.000] +[kpt 4 5 4] 10.7705 [0.000] 10.7839 [0.000] 10.9238 [0.000] 11.3493 [0.000] -FERMI ENERGY = 5.94402665 eV -@@ EIGENVALUE SUM = 0.196157 Ha -@@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.198792 Ha -@@ VXC = -10.459880 Ha -@@ EXC = -7.977104 Ha -@@ FOCK = -1.747005 Ha -@@ TOTAL ENERGY = -31.572370 Ha -@@ estimated error = 8.45e-05 Ha -Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 2/100 step time: 0.44 scf time: 12.84 secs RMS[dV]: 8.96e-04 ] -average potential = 1.93e-16 +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -Diagonalization using lapack for step=3 count=41 +[kpt 5 5 0] -5.1643 [2.000] -5.1147 [2.000] -5.1112 [2.000] -5.1066 [2.000] -0.0735 [2.000] +[kpt 5 5 1] -0.0727 [2.000] -0.0622 [2.000] -0.0048 [2.000] 1.8999 [2.000] 1.9132 [2.000] +[kpt 5 5 2] 1.9143 [2.000] 1.9146 [2.000] 4.5395 [2.000] 4.5435 [2.000] 4.5520 [2.000] +[kpt 5 5 3] 4.5523 [2.000] 9.1173 [0.000] 9.1175 [0.000] 9.1198 [0.000] 9.1199 [0.000] +[kpt 5 5 4] 11.6908 [0.000] 11.6961 [0.000] 11.6965 [0.000] 11.6966 [0.000] -Diagonalization using lapack for step=3 count=42 -Diagonalization using lapack for step=3 count=43 +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 +[kpt 6 5 0] -6.5182 [2.000] -4.3442 [2.000] -4.3416 [2.000] -4.3382 [2.000] -1.0855 [2.000] +[kpt 6 5 1] -1.0849 [2.000] -1.0579 [2.000] 1.7088 [2.000] 2.1584 [2.000] 2.1616 [2.000] +[kpt 6 5 2] 2.1631 [2.000] 3.5715 [2.000] 3.5747 [2.000] 3.5749 [2.000] 5.1742 [2.000] +[kpt 6 5 3] 5.1793 [2.000] 8.0691 [0.000] 8.0692 [0.000] 8.0703 [0.000] 8.7546 [0.000] +[kpt 6 5 4] 10.2388 [0.000] 10.2416 [0.000] 11.2154 [0.000] 11.2164 [0.000] -Diagonalization using lapack for step=3 count=44 -Diagonalization using lapack for step=3 count=45 +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -FERMI ENERGY = 5.94871583 eV -@@ EIGENVALUE SUM = 0.200351 Ha -@@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.204032 Ha -@@ VXC = -10.462678 Ha -@@ EXC = -7.978995 Ha -@@ FOCK = -1.747005 Ha -@@ TOTAL ENERGY = -31.572511 Ha -@@ estimated error = 3.18e-05 Ha -Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 3/100 step time: 0.43 scf time: 13.27 secs RMS[dV]: 5.27e-04 ] +[kpt 7 5 0] -5.6759 [2.000] -5.6582 [2.000] -4.1932 [2.000] -4.1757 [2.000] -1.5465 [2.000] +[kpt 7 5 1] -1.5090 [2.000] 0.1635 [2.000] 0.1668 [2.000] 2.2506 [2.000] 2.2530 [2.000] +[kpt 7 5 2] 3.6444 [2.000] 3.6486 [2.000] 4.0342 [2.000] 4.0530 [2.000] 4.2630 [2.000] +[kpt 7 5 3] 4.2670 [2.000] 8.8818 [0.000] 8.8830 [0.000] 9.7732 [0.000] 9.7735 [0.000] +[kpt 7 5 4] 9.8063 [0.000] 9.8091 [0.000] 10.4376 [0.000] 10.4391 [0.000] -average potential = 1.19e-16 -Diagonalization using lapack for step=4 count=46 +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -Diagonalization using lapack for step=4 count=47 +[kpt 8 5 0] -5.0118 [2.000] -4.9685 [2.000] -4.9680 [2.000] -4.9650 [2.000] -1.0870 [2.000] +[kpt 8 5 1] -1.0868 [2.000] -1.0797 [2.000] -1.0344 [2.000] 3.3369 [2.000] 3.3413 [2.000] +[kpt 8 5 2] 3.3414 [2.000] 3.3494 [2.000] 4.6042 [2.000] 4.6088 [2.000] 4.6162 [2.000] +[kpt 8 5 3] 4.6165 [2.000] 9.0615 [0.000] 9.0615 [0.000] 9.0641 [0.000] 9.0682 [0.000] +[kpt 8 5 4] 10.6210 [0.000] 10.6227 [0.000] 10.6234 [0.000] 10.6236 [0.000] -Diagonalization using lapack for step=4 count=48 -Diagonalization using lapack for step=4 count=49 +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 +[kpt 9 5 0] -4.8250 [2.000] -4.8144 [2.000] -4.8020 [2.000] -4.7994 [2.000] -1.7551 [2.000] +[kpt 9 5 1] -1.7541 [2.000] -1.7324 [2.000] -1.7257 [2.000] 4.6739 [2.000] 4.6753 [2.000] +[kpt 9 5 2] 4.6768 [2.000] 4.6777 [2.000] 4.6782 [2.000] 4.6825 [2.000] 4.6830 [2.000] +[kpt 9 5 3] 4.6840 [2.000] 8.2284 [0.000] 8.2284 [0.000] 8.2313 [0.000] 8.2318 [0.000] +[kpt 9 5 4] 10.0324 [0.000] 10.0328 [0.000] 10.0339 [0.000] 10.0342 [0.000] -Diagonalization using lapack for step=4 count=50 -FERMI ENERGY = 5.95132797 eV -@@ EIGENVALUE SUM = 0.202706 Ha -@@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.206965 Ha -@@ VXC = -10.464273 Ha -@@ EXC = -7.980066 Ha -@@ FOCK = -1.747005 Ha -@@ TOTAL ENERGY = -31.572565 Ha -@@ estimated error = 1.08e-05 Ha -Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 4/100 step time: 0.47 scf time: 13.74 secs RMS[dV]: 3.01e-04 ] +Total charge in supercell = 32.00000000 + quench: [md: 0/100 scf: 5/100 step time: 0.70 scf time: 15.21 secs RMS[dV]: 2.63e-04 ] -average potential = 9.85e-16 +average potential = 1.85e-16 -Diagonalization using lapack for step=5 count=51 +Diagonalization using lapack for step=6 count=36 -Diagonalization using lapack for step=5 count=52 +Diagonalization using lapack for step=6 count=37 -Diagonalization using lapack for step=5 count=53 +Diagonalization using lapack for step=6 count=38 -Diagonalization using lapack for step=5 count=54 +Diagonalization using lapack for step=6 count=39 -Diagonalization using lapack for step=5 count=55 +Diagonalization using lapack for step=6 count=40 -FERMI ENERGY = 5.95274344 eV -@@ EIGENVALUE SUM = 0.203991 Ha +FERMI ENERGY = 6.00729225 eV +@@ EIGENVALUE SUM = 0.454554 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.208563 Ha -@@ VXC = -10.465154 Ha -@@ EXC = -7.980656 Ha -@@ FOCK = -1.747005 Ha -@@ TOTAL ENERGY = -31.572586 Ha -@@ estimated error = 3.41e-06 Ha +@@ ELECTROSTATIC = -2.198401 Ha +@@ VXC = -10.459933 Ha +@@ EXC = -7.977108 Ha +@@ FOCK = -1.747007 Ha +@@ TOTAL ENERGY = -31.313531 Ha +@@ estimated error = 1.83e-06 Ha Charge density mixing: Linear with a constant of 0.50 + quench: [md: 0/100 scf: 6/100 step time: 0.69 scf time: 15.91 secs RMS[dV]: 1.35e-04 ] -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 +average potential = -1.95e-16 -[kpt 0 5 0] -8.0864 [2.000] -3.0348 [2.000] -3.0348 [2.000] -3.0348 [2.000] -3.0346 [2.000] -[kpt 0 5 1] -3.0344 [2.000] -3.0344 [2.000] 2.7339 [2.000] 2.7339 [2.000] 2.7339 [2.000] -[kpt 0 5 2] 2.7340 [2.000] 2.7340 [2.000] 2.7340 [2.000] 5.9527 [2.000] 5.9527 [2.000] -[kpt 0 5 3] 5.9527 [2.000] 7.1919 [0.000] 7.1919 [0.000] 7.1920 [0.000] 7.1920 [0.000] -[kpt 0 5 4] 7.1920 [0.000] 7.1937 [0.000] 9.2535 [0.000] 9.2535 [0.000] +Diagonalization using lapack for step=7 count=41 +Diagonalization using lapack for step=7 count=42 -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 +Diagonalization using lapack for step=7 count=43 -[kpt 1 5 0] -7.7498 [2.000] -5.1507 [2.000] -2.9449 [2.000] -2.9449 [2.000] -2.9446 [2.000] -[kpt 1 5 1] -2.9446 [2.000] -0.5569 [2.000] 2.1419 [2.000] 2.1420 [2.000] 2.1421 [2.000] -[kpt 1 5 2] 2.1421 [2.000] 3.0212 [2.000] 3.0212 [2.000] 4.5592 [2.000] 5.0850 [2.000] -[kpt 1 5 3] 5.0850 [2.000] 7.0935 [0.000] 8.5520 [0.000] 8.5521 [0.000] 8.5521 [0.000] -[kpt 1 5 4] 8.5522 [0.000] 8.6422 [0.000] 10.4857 [0.000] 10.4857 [0.000] +Diagonalization using lapack for step=7 count=44 +Diagonalization using lapack for step=7 count=45 -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 5 0] -6.7558 [2.000] -6.7531 [2.000] -2.8460 [2.000] -2.8460 [2.000] -2.8457 [2.000] -[kpt 2 5 1] -2.8457 [2.000] 1.6665 [2.000] 1.6667 [2.000] 1.6668 [2.000] 1.6668 [2.000] -[kpt 2 5 2] 2.0656 [2.000] 2.0701 [2.000] 3.8525 [2.000] 3.8525 [2.000] 3.8560 [2.000] -[kpt 2 5 3] 3.8560 [2.000] 7.6655 [0.000] 7.6667 [0.000] 9.8545 [0.000] 9.8578 [0.000] -[kpt 2 5 4] 11.9737 [0.000] 11.9739 [0.000] 11.9762 [0.000] 11.9766 [0.000] +FERMI ENERGY = 6.00784422 eV +@@ EIGENVALUE SUM = 0.455047 Ha +@@ ION_ION = -33.799517 Ha +@@ ELECTROSTATIC = -2.199125 Ha +@@ VXC = -10.460356 Ha +@@ EXC = -7.977391 Ha +@@ FOCK = -1.747007 Ha +@@ TOTAL ENERGY = -31.313623 Ha +@@ estimated error = 4.80e-07 Ha +Charge density mixing: Linear with a constant of 0.50 + quench: [md: 0/100 scf: 7/100 step time: 0.78 scf time: 16.68 secs RMS[dV]: 6.93e-05 ] +average potential = 6.09e-16 +Diagonalization using lapack for step=8 count=46 -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 5 0] -7.4208 [2.000] -4.9119 [2.000] -4.9119 [2.000] -3.5433 [2.000] -2.3258 [2.000] -[kpt 3 5 1] -0.8215 [2.000] -0.8214 [2.000] 1.1593 [2.000] 2.2170 [2.000] 2.2171 [2.000] -[kpt 3 5 2] 2.8827 [2.000] 2.8827 [2.000] 3.0183 [2.000] 3.2251 [2.000] 4.1995 [2.000] -[kpt 3 5 3] 5.6301 [2.000] 7.7409 [0.000] 8.5306 [0.000] 8.5306 [0.000] 9.2960 [0.000] -[kpt 3 5 4] 9.2960 [0.000] 9.8800 [0.000] 9.8929 [0.000] 10.0630 [0.000] +Diagonalization using lapack for step=8 count=47 +Diagonalization using lapack for step=8 count=48 -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 +Diagonalization using lapack for step=8 count=49 -[kpt 4 5 0] -6.4538 [2.000] -6.4511 [2.000] -4.2826 [2.000] -4.2807 [2.000] -1.5417 [2.000] -[kpt 4 5 1] -1.5402 [2.000] 1.1567 [2.000] 1.1578 [2.000] 1.2472 [2.000] 1.2474 [2.000] -[kpt 4 5 2] 2.9702 [2.000] 2.9728 [2.000] 3.0871 [2.000] 3.0881 [2.000] 4.3833 [2.000] -[kpt 4 5 3] 4.3907 [2.000] 9.0907 [0.000] 9.0922 [0.000] 9.5456 [0.000] 9.5460 [0.000] -[kpt 4 5 4] 10.8275 [0.000] 10.8332 [0.000] 11.3816 [0.000] 11.3833 [0.000] +Diagonalization using lapack for step=8 count=50 +FERMI ENERGY = 6.00810686 eV +@@ EIGENVALUE SUM = 0.455286 Ha +@@ ION_ION = -33.799517 Ha +@@ ELECTROSTATIC = -2.199473 Ha +@@ VXC = -10.460563 Ha +@@ EXC = -7.977531 Ha +@@ FOCK = -1.747007 Ha +@@ TOTAL ENERGY = -31.313665 Ha +@@ estimated error = 1.29e-07 Ha +Charge density mixing: Linear with a constant of 0.50 + quench: [md: 0/100 scf: 8/100 step time: 0.58 scf time: 17.26 secs RMS[dV]: 3.60e-05 ] -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 5 0] -5.5849 [2.000] -5.5821 [2.000] -5.5820 [2.000] -5.5797 [2.000] -0.2457 [2.000] -[kpt 5 5 1] -0.2449 [2.000] -0.2448 [2.000] -0.2442 [2.000] 1.7950 [2.000] 1.7981 [2.000] -[kpt 5 5 2] 1.7982 [2.000] 1.7996 [2.000] 4.4712 [2.000] 4.4747 [2.000] 4.4747 [2.000] -[kpt 5 5 3] 4.4778 [2.000] 9.1423 [0.000] 9.1440 [0.000] 9.1440 [0.000] 9.1455 [0.000] -[kpt 5 5 4] 11.7293 [0.000] 11.7300 [0.000] 11.7300 [0.000] 11.7307 [0.000] +average potential = -2.08e-16 +Diagonalization using lapack for step=9 count=51 +Diagonalization using lapack for step=9 count=52 -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 5 0] -7.1028 [2.000] -4.7642 [2.000] -4.7642 [2.000] -4.7642 [2.000] -1.3092 [2.000] -[kpt 6 5 1] -1.3091 [2.000] -1.3086 [2.000] 1.5901 [2.000] 2.0390 [2.000] 2.0390 [2.000] -[kpt 6 5 2] 2.0400 [2.000] 3.4792 [2.000] 3.4792 [2.000] 3.4793 [2.000] 5.1202 [2.000] -[kpt 6 5 3] 5.1202 [2.000] 8.0885 [0.000] 8.0886 [0.000] 8.0890 [0.000] 8.7811 [0.000] -[kpt 6 5 4] 10.2701 [0.000] 10.2701 [0.000] 11.2506 [0.000] 11.2508 [0.000] +Diagonalization using lapack for step=9 count=53 +Diagonalization using lapack for step=9 count=54 -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 +Diagonalization using lapack for step=9 count=55 -[kpt 7 5 0] -6.1778 [2.000] -6.1750 [2.000] -4.5850 [2.000] -4.5850 [2.000] -1.7796 [2.000] -[kpt 7 5 1] -1.7796 [2.000] -0.0004 [2.000] -0.0003 [2.000] 2.1361 [2.000] 2.1362 [2.000] -[kpt 7 5 2] 3.5564 [2.000] 3.5564 [2.000] 3.9686 [2.000] 3.9719 [2.000] 4.1870 [2.000] -[kpt 7 5 3] 4.1910 [2.000] 8.9043 [0.000] 8.9056 [0.000] 9.7964 [0.000] 9.7965 [0.000] -[kpt 7 5 4] 9.8380 [0.000] 9.8381 [0.000] 10.4688 [0.000] 10.4705 [0.000] +FERMI ENERGY = 6.00823599 eV +@@ EIGENVALUE SUM = 0.455405 Ha +@@ ION_ION = -33.799517 Ha +@@ ELECTROSTATIC = -2.199645 Ha +@@ VXC = -10.460667 Ha +@@ EXC = -7.977601 Ha +@@ FOCK = -1.747007 Ha +@@ TOTAL ENERGY = -31.313684 Ha +@@ estimated error = 3.64e-08 Ha +Charge density mixing: Linear with a constant of 0.50 + quench: [md: 0/100 scf: 9/100 step time: 0.63 scf time: 17.89 secs RMS[dV]: 1.92e-05 ] +average potential = 1.07e-16 -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 +Diagonalization using lapack for step=10 count=56 -[kpt 8 5 0] -5.4304 [2.000] -5.4279 [2.000] -5.4279 [2.000] -5.4259 [2.000] -1.2882 [2.000] -[kpt 8 5 1] -1.2880 [2.000] -1.2879 [2.000] -1.2879 [2.000] 3.2493 [2.000] 3.2535 [2.000] -[kpt 8 5 2] 3.2536 [2.000] 3.2560 [2.000] 4.5382 [2.000] 4.5403 [2.000] 4.5403 [2.000] -[kpt 8 5 3] 4.5418 [2.000] 9.0878 [0.000] 9.0893 [0.000] 9.0895 [0.000] 9.0932 [0.000] -[kpt 8 5 4] 10.6520 [0.000] 10.6524 [0.000] 10.6525 [0.000] 10.6525 [0.000] +Diagonalization using lapack for step=10 count=57 +Diagonalization using lapack for step=10 count=58 -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 5 0] -5.2410 [2.000] -5.2410 [2.000] -5.2410 [2.000] -5.2410 [2.000] -1.9834 [2.000] -[kpt 9 5 1] -1.9831 [2.000] -1.9829 [2.000] -1.9829 [2.000] 4.6100 [2.000] 4.6100 [2.000] -[kpt 9 5 2] 4.6100 [2.000] 4.6100 [2.000] 4.6101 [2.000] 4.6102 [2.000] 4.6102 [2.000] -[kpt 9 5 3] 4.6103 [2.000] 8.2553 [0.000] 8.2558 [0.000] 8.2558 [0.000] 8.2558 [0.000] -[kpt 9 5 4] 10.0589 [0.000] 10.0592 [0.000] 10.0593 [0.000] 10.0594 [0.000] +Diagonalization using lapack for step=10 count=59 +Diagonalization using lapack for step=10 count=60 -Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 5/100 step time: 0.43 scf time: 14.17 secs RMS[dV]: 1.68e-04 ] +FERMI ENERGY = 6.00830268 eV +@@ EIGENVALUE SUM = 0.455468 Ha +@@ ION_ION = -33.799517 Ha +@@ ELECTROSTATIC = -2.199735 Ha +@@ VXC = -10.460722 Ha +@@ EXC = -7.977638 Ha +@@ FOCK = -1.747007 Ha +@@ TOTAL ENERGY = -31.313692 Ha +@@ estimated error = 1.07e-08 Ha +Charge density mixing: Linear with a constant of 0.50 +WriteRestart: Restart file Waves/wave.out opened... +WriteData: total size of each of the 8 files = 3.5 Mb +WriteData: writing took 0.0 seconds, writing speed 936.043 Mbps +WriteRestart: writing took 0.0 seconds -average potential = 1.79e-16 -Diagonalization using lapack for step=6 count=56 +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 +[kpt 0 10 0] -7.4302 [2.000] -2.7311 [2.000] -2.7037 [2.000] -2.7014 [2.000] -2.7005 [2.000] +[kpt 0 10 1] -2.6992 [2.000] -2.6545 [2.000] 2.8432 [2.000] 2.8436 [2.000] 2.8452 [2.000] +[kpt 0 10 2] 2.8528 [2.000] 2.8539 [2.000] 2.8542 [2.000] 5.9999 [2.000] 6.0040 [2.000] +[kpt 0 10 3] 6.0083 [2.000] 7.1782 [0.000] 7.1789 [0.000] 7.1792 [0.000] 7.1796 [0.000] +[kpt 0 10 4] 7.1799 [0.000] 9.2275 [0.000] 9.2291 [0.000] 9.2300 [0.000] -Diagonalization using lapack for step=6 count=57 -Diagonalization using lapack for step=6 count=58 +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -Diagonalization using lapack for step=6 count=59 +[kpt 1 10 0] -7.1176 [2.000] -4.7120 [2.000] -2.6436 [2.000] -2.6242 [2.000] -2.6059 [2.000] +[kpt 1 10 1] -2.5732 [2.000] -0.3314 [2.000] 2.2524 [2.000] 2.2551 [2.000] 2.2600 [2.000] +[kpt 1 10 2] 2.2616 [2.000] 3.1234 [2.000] 3.1334 [2.000] 4.6209 [2.000] 5.1409 [2.000] +[kpt 1 10 3] 5.1437 [2.000] 7.0818 [0.000] 8.5326 [0.000] 8.5332 [0.000] 8.5341 [0.000] +[kpt 1 10 4] 8.5342 [0.000] 8.6223 [0.000] 10.4553 [0.000] 10.4557 [0.000] -Diagonalization using lapack for step=6 count=60 -FERMI ENERGY = 5.95349918 eV -@@ EIGENVALUE SUM = 0.204681 Ha -@@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.209422 Ha -@@ VXC = -10.465633 Ha -@@ EXC = -7.980975 Ha -@@ FOCK = -1.747005 Ha -@@ TOTAL ENERGY = -31.572595 Ha -@@ estimated error = 1.05e-06 Ha -Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 6/100 step time: 0.42 scf time: 14.58 secs RMS[dV]: 9.26e-05 ] +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 +[kpt 2 10 0] -6.2225 [2.000] -6.1932 [2.000] -2.5481 [2.000] -2.5477 [2.000] -2.5090 [2.000] +[kpt 2 10 1] -2.4989 [2.000] 1.7844 [2.000] 1.7854 [2.000] 1.7895 [2.000] 1.7918 [2.000] +[kpt 2 10 2] 2.1788 [2.000] 2.2010 [2.000] 3.9315 [2.000] 3.9362 [2.000] 3.9362 [2.000] +[kpt 2 10 3] 3.9437 [2.000] 7.6514 [0.000] 7.6520 [0.000] 9.8288 [0.000] 9.8299 [0.000] +[kpt 2 10 4] 10.9790 [0.000] 10.9793 [0.000] 10.9795 [0.000] 10.9795 [0.000] -average potential = -4.24e-16 -Diagonalization using lapack for step=7 count=61 -Diagonalization using lapack for step=7 count=62 +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 +[kpt 3 10 0] -6.8137 [2.000] -4.4801 [2.000] -4.4768 [2.000] -3.2133 [2.000] -1.9847 [2.000] +[kpt 3 10 1] -0.6021 [2.000] -0.6008 [2.000] 1.2922 [2.000] 2.3309 [2.000] 2.3311 [2.000] +[kpt 3 10 2] 2.9900 [2.000] 2.9901 [2.000] 3.1140 [2.000] 3.3251 [2.000] 4.2612 [2.000] +[kpt 3 10 3] 5.6808 [2.000] 7.7252 [0.000] 8.5125 [0.000] 8.5126 [0.000] 9.2716 [0.000] +[kpt 3 10 4] 9.2717 [0.000] 9.8501 [0.000] 9.8584 [0.000] 10.0429 [0.000] -Diagonalization using lapack for step=7 count=63 -Diagonalization using lapack for step=7 count=64 +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -Diagonalization using lapack for step=7 count=65 +[kpt 4 10 0] -5.9356 [2.000] -5.9140 [2.000] -3.9221 [2.000] -3.8751 [2.000] -1.3132 [2.000] +[kpt 4 10 1] -1.2431 [2.000] 1.2980 [2.000] 1.2990 [2.000] 1.3766 [2.000] 1.3783 [2.000] +[kpt 4 10 2] 3.0539 [2.000] 3.0668 [2.000] 3.1806 [2.000] 3.1934 [2.000] 4.4505 [2.000] +[kpt 4 10 3] 4.4691 [2.000] 9.0704 [0.000] 9.0719 [0.000] 9.5212 [0.000] 9.5227 [0.000] +[kpt 4 10 4] 10.7715 [0.000] 10.7853 [0.000] 10.9251 [0.000] 11.3504 [0.000] -FERMI ENERGY = 5.95390054 eV -@@ EIGENVALUE SUM = 0.205050 Ha -@@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.209880 Ha -@@ VXC = -10.465891 Ha -@@ EXC = -7.981147 Ha -@@ FOCK = -1.747005 Ha -@@ TOTAL ENERGY = -31.572598 Ha -@@ estimated error = 3.14e-07 Ha -Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 7/100 step time: 0.42 scf time: 15.00 secs RMS[dV]: 5.08e-05 ] -average potential = -3.43e-16 +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -Diagonalization using lapack for step=8 count=66 +[kpt 5 10 0] -5.1627 [2.000] -5.1132 [2.000] -5.1096 [2.000] -5.1051 [2.000] -0.0715 [2.000] +[kpt 5 10 1] -0.0711 [2.000] -0.0604 [2.000] -0.0031 [2.000] 1.9014 [2.000] 1.9147 [2.000] +[kpt 5 10 2] 1.9157 [2.000] 1.9160 [2.000] 4.5414 [2.000] 4.5453 [2.000] 4.5540 [2.000] +[kpt 5 10 3] 4.5542 [2.000] 9.1187 [0.000] 9.1188 [0.000] 9.1207 [0.000] 9.1211 [0.000] +[kpt 5 10 4] 11.6920 [0.000] 11.6973 [0.000] 11.6978 [0.000] 11.6979 [0.000] -Diagonalization using lapack for step=8 count=67 -Diagonalization using lapack for step=8 count=68 +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 +[kpt 6 10 0] -6.5167 [2.000] -4.3425 [2.000] -4.3401 [2.000] -4.3366 [2.000] -1.0838 [2.000] +[kpt 6 10 1] -1.0832 [2.000] -1.0563 [2.000] 1.7105 [2.000] 2.1599 [2.000] 2.1631 [2.000] +[kpt 6 10 2] 2.1646 [2.000] 3.5731 [2.000] 3.5764 [2.000] 3.5766 [2.000] 5.1762 [2.000] +[kpt 6 10 3] 5.1814 [2.000] 8.0700 [0.000] 8.0702 [0.000] 8.0714 [0.000] 8.7563 [0.000] +[kpt 6 10 4] 10.2398 [0.000] 10.2427 [0.000] 11.2162 [0.000] 11.2173 [0.000] -Diagonalization using lapack for step=8 count=69 -Diagonalization using lapack for step=8 count=70 +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -FERMI ENERGY = 5.95411428 eV -@@ EIGENVALUE SUM = 0.205247 Ha -@@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.210125 Ha -@@ VXC = -10.466029 Ha -@@ EXC = -7.981239 Ha -@@ FOCK = -1.747005 Ha -@@ TOTAL ENERGY = -31.572600 Ha -@@ estimated error = 9.37e-08 Ha -Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 8/100 step time: 0.42 scf time: 15.41 secs RMS[dV]: 2.79e-05 ] +[kpt 7 10 0] -5.6744 [2.000] -5.6568 [2.000] -4.1915 [2.000] -4.1740 [2.000] -1.5449 [2.000] +[kpt 7 10 1] -1.5074 [2.000] 0.1651 [2.000] 0.1684 [2.000] 2.2522 [2.000] 2.2545 [2.000] +[kpt 7 10 2] 3.6461 [2.000] 3.6503 [2.000] 4.0361 [2.000] 4.0549 [2.000] 4.2649 [2.000] +[kpt 7 10 3] 4.2687 [2.000] 8.8830 [0.000] 8.8845 [0.000] 9.7742 [0.000] 9.7745 [0.000] +[kpt 7 10 4] 9.8074 [0.000] 9.8106 [0.000] 10.4384 [0.000] 10.4402 [0.000] -average potential = -3.37e-16 -Diagonalization using lapack for step=9 count=71 +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -Diagonalization using lapack for step=9 count=72 +[kpt 8 10 0] -5.0102 [2.000] -4.9669 [2.000] -4.9664 [2.000] -4.9635 [2.000] -1.0855 [2.000] +[kpt 8 10 1] -1.0853 [2.000] -1.0782 [2.000] -1.0330 [2.000] 3.3389 [2.000] 3.3430 [2.000] +[kpt 8 10 2] 3.3431 [2.000] 3.3511 [2.000] 4.6061 [2.000] 4.6107 [2.000] 4.6181 [2.000] +[kpt 8 10 3] 4.6184 [2.000] 9.0629 [0.000] 9.0630 [0.000] 9.0650 [0.000] 9.0698 [0.000] +[kpt 8 10 4] 10.6218 [0.000] 10.6241 [0.000] 10.6244 [0.000] 10.6248 [0.000] -Diagonalization using lapack for step=9 count=73 -Diagonalization using lapack for step=9 count=74 +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 +[kpt 9 10 0] -4.8233 [2.000] -4.8128 [2.000] -4.8004 [2.000] -4.7978 [2.000] -1.7537 [2.000] +[kpt 9 10 1] -1.7527 [2.000] -1.7309 [2.000] -1.7244 [2.000] 4.6758 [2.000] 4.6772 [2.000] +[kpt 9 10 2] 4.6787 [2.000] 4.6797 [2.000] 4.6802 [2.000] 4.6844 [2.000] 4.6848 [2.000] +[kpt 9 10 3] 4.6860 [2.000] 8.2303 [0.000] 8.2304 [0.000] 8.2332 [0.000] 8.2339 [0.000] +[kpt 9 10 4] 10.0334 [0.000] 10.0339 [0.000] 10.0350 [0.000] 10.0352 [0.000] -Diagonalization using lapack for step=9 count=75 -FERMI ENERGY = 5.95422907 eV -@@ EIGENVALUE SUM = 0.205354 Ha -@@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.210257 Ha -@@ VXC = -10.466105 Ha -@@ EXC = -7.981289 Ha -@@ FOCK = -1.747005 Ha -@@ TOTAL ENERGY = -31.572600 Ha -@@ estimated error = 2.80e-08 Ha -Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 9/100 step time: 0.42 scf time: 15.83 secs RMS[dV]: 1.54e-05 ] +Total charge in supercell = 32.00000000 + quench: [md: 0/100 scf: 10/100 step time: 0.78 scf time: 18.68 secs RMS[dV]: 1.06e-05 ] - Finished EXX inner loop in 10 scf steps, exx step time = 9.86, vexx_rms = 2.19e-04, total energy = -31.572600 Ha + Finished EXX inner loop in 11 scf steps, exx step time = 12.10, vexx_rms = 1.35e-03, total energy = -31.313692 Ha -Diagonalization using lapack for step=0 count=76 +Diagonalization using lapack for step=0 count=61 -Diagonalization using lapack for step=0 count=77 +Diagonalization using lapack for step=0 count=62 -Diagonalization using lapack for step=0 count=78 +Diagonalization using lapack for step=0 count=63 -Diagonalization using lapack for step=0 count=79 +Diagonalization using lapack for step=0 count=64 -Diagonalization using lapack for step=0 count=80 +Diagonalization using lapack for step=0 count=65 -FERMI ENERGY = 5.91419246 eV -@@ EIGENVALUE SUM = 0.187109 Ha +FERMI ENERGY = 5.92207449 eV +@@ EIGENVALUE SUM = 0.239550 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.210329 Ha -@@ VXC = -10.466146 Ha -@@ EXC = -7.981316 Ha -@@ FOCK = -1.756585 Ha -@@ TOTAL ENERGY = -31.581323 Ha +@@ ELECTROSTATIC = -2.199784 Ha +@@ VXC = -10.460752 Ha +@@ EXC = -7.977658 Ha +@@ FOCK = -1.885181 Ha +@@ TOTAL ENERGY = -31.391476 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 8 files = 3.5 Mb -WriteData: writing took 0.0 seconds, writing speed 732.058 Mbps +WriteData: writing took 0.0 seconds, writing speed 1236.122 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -8.0843 [2.000] -3.0453 [2.000] -3.0453 [2.000] -3.0453 [2.000] -3.0453 [2.000] -[kpt 0 0 1] -3.0452 [2.000] -3.0452 [2.000] 2.7145 [2.000] 2.7146 [2.000] 2.7146 [2.000] -[kpt 0 0 2] 2.7146 [2.000] 2.7146 [2.000] 2.7146 [2.000] 5.9141 [2.000] 5.9142 [2.000] -[kpt 0 0 3] 5.9142 [2.000] 7.2135 [0.000] 7.2135 [0.000] 7.2135 [0.000] 7.2135 [0.000] -[kpt 0 0 4] 7.2135 [0.000] 7.2135 [0.000] 9.2680 [0.000] 9.2680 [0.000] +[kpt 0 0 0] -7.8914 [2.000] -2.9838 [2.000] -2.9708 [2.000] -2.9699 [2.000] -2.9695 [2.000] +[kpt 0 0 1] -2.9691 [2.000] -2.9466 [2.000] 2.7294 [2.000] 2.7295 [2.000] 2.7299 [2.000] +[kpt 0 0 2] 2.7326 [2.000] 2.7331 [2.000] 2.7333 [2.000] 5.9191 [2.000] 5.9211 [2.000] +[kpt 0 0 3] 5.9221 [2.000] 7.2054 [0.000] 7.2055 [0.000] 7.2056 [0.000] 7.2057 [0.000] +[kpt 0 0 4] 7.2057 [0.000] 9.2594 [0.000] 9.2598 [0.000] 9.2599 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 0 0] -7.7483 [2.000] -5.1570 [2.000] -2.9561 [2.000] -2.9561 [2.000] -2.9561 [2.000] -[kpt 1 0 1] -2.9561 [2.000] -0.5723 [2.000] 2.1285 [2.000] 2.1285 [2.000] 2.1285 [2.000] -[kpt 1 0 2] 2.1285 [2.000] 3.0013 [2.000] 3.0013 [2.000] 4.5260 [2.000] 5.0550 [2.000] -[kpt 1 0 3] 5.0550 [2.000] 7.1149 [0.000] 8.5638 [0.000] 8.5638 [0.000] 8.5638 [0.000] -[kpt 1 0 4] 8.5638 [0.000] 8.6595 [0.000] 10.4899 [0.000] 10.4899 [0.000] +[kpt 1 0 0] -7.5651 [2.000] -5.0491 [2.000] -2.8952 [2.000] -2.8861 [2.000] -2.8777 [2.000] +[kpt 1 0 1] -2.8612 [2.000] -0.5274 [2.000] 2.1426 [2.000] 2.1434 [2.000] 2.1450 [2.000] +[kpt 1 0 2] 2.1456 [2.000] 3.0147 [2.000] 3.0183 [2.000] 4.5327 [2.000] 5.0607 [2.000] +[kpt 1 0 3] 5.0618 [2.000] 7.1072 [0.000] 8.5563 [0.000] 8.5563 [0.000] 8.5565 [0.000] +[kpt 1 0 4] 8.5568 [0.000] 8.6516 [0.000] 10.4817 [0.000] 10.4819 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 0 0] -6.7562 [2.000] -6.7558 [2.000] -2.8585 [2.000] -2.8585 [2.000] -2.8584 [2.000] -[kpt 2 0 1] -2.8584 [2.000] 1.6577 [2.000] 1.6577 [2.000] 1.6578 [2.000] 1.6578 [2.000] -[kpt 2 0 2] 2.0465 [2.000] 2.0471 [2.000] 3.8305 [2.000] 3.8305 [2.000] 3.8311 [2.000] -[kpt 2 0 3] 3.8311 [2.000] 7.6861 [0.000] 7.6863 [0.000] 9.8708 [0.000] 9.8710 [0.000] -[kpt 2 0 4] 11.9598 [0.000] 11.9599 [0.000] 11.9640 [0.000] 11.9646 [0.000] +[kpt 2 0 0] -6.6172 [2.000] -6.5999 [2.000] -2.7984 [2.000] -2.7976 [2.000] -2.7803 [2.000] +[kpt 2 0 1] -2.7746 [2.000] 1.6726 [2.000] 1.6731 [2.000] 1.6749 [2.000] 1.6757 [2.000] +[kpt 2 0 2] 2.0606 [2.000] 2.0689 [2.000] 3.8392 [2.000] 3.8407 [2.000] 3.8409 [2.000] +[kpt 2 0 3] 3.8434 [2.000] 7.6785 [0.000] 7.6788 [0.000] 9.8633 [0.000] 9.8636 [0.000] +[kpt 2 0 4] 10.9957 [0.000] 10.9958 [0.000] 10.9960 [0.000] 10.9961 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 0 0] -7.4198 [2.000] -4.9187 [2.000] -4.9187 [2.000] -3.5550 [2.000] -2.3366 [2.000] -[kpt 3 0 1] -0.8361 [2.000] -0.8360 [2.000] 1.1523 [2.000] 2.2039 [2.000] 2.2039 [2.000] -[kpt 3 0 2] 2.8669 [2.000] 2.8669 [2.000] 2.9947 [2.000] 3.2048 [2.000] 4.1779 [2.000] -[kpt 3 0 3] 5.5939 [2.000] 7.7601 [0.000] 8.5415 [0.000] 8.5415 [0.000] 9.3063 [0.000] -[kpt 3 0 4] 9.3063 [0.000] 9.8929 [0.000] 9.9043 [0.000] 10.0638 [0.000] +[kpt 3 0 0] -7.2468 [2.000] -4.8124 [2.000] -4.8108 [2.000] -3.4860 [2.000] -2.2520 [2.000] +[kpt 3 0 1] -0.7958 [2.000] -0.7953 [2.000] 1.1704 [2.000] 2.2193 [2.000] 2.2194 [2.000] +[kpt 3 0 2] 2.8821 [2.000] 2.8822 [2.000] 3.0067 [2.000] 3.2176 [2.000] 4.1830 [2.000] +[kpt 3 0 3] 5.5981 [2.000] 7.7526 [0.000] 8.5341 [0.000] 8.5341 [0.000] 9.2992 [0.000] +[kpt 3 0 4] 9.2992 [0.000] 9.8848 [0.000] 9.8946 [0.000] 10.0578 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 0 0] -6.4544 [2.000] -6.4540 [2.000] -4.2914 [2.000] -4.2909 [2.000] -1.5538 [2.000] -[kpt 4 0 1] -1.5535 [2.000] 1.1398 [2.000] 1.1400 [2.000] 1.2417 [2.000] 1.2418 [2.000] -[kpt 4 0 2] 2.9557 [2.000] 2.9560 [2.000] 3.0712 [2.000] 3.0712 [2.000] 4.3608 [2.000] -[kpt 4 0 3] 4.3618 [2.000] 9.1006 [0.000] 9.1009 [0.000] 9.5533 [0.000] 9.5536 [0.000] -[kpt 4 0 4] 10.8392 [0.000] 10.8457 [0.000] 11.3825 [0.000] 11.3829 [0.000] +[kpt 4 0 0] -6.3204 [2.000] -6.3077 [2.000] -4.2147 [2.000] -4.1919 [2.000] -1.5144 [2.000] +[kpt 4 0 1] -1.4837 [2.000] 1.1597 [2.000] 1.1597 [2.000] 1.2585 [2.000] 1.2590 [2.000] +[kpt 4 0 2] 2.9637 [2.000] 2.9680 [2.000] 3.0820 [2.000] 3.0864 [2.000] 4.3662 [2.000] +[kpt 4 0 3] 4.3726 [2.000] 9.0937 [0.000] 9.0939 [0.000] 9.5462 [0.000] 9.5464 [0.000] +[kpt 4 0 4] 10.8098 [0.000] 10.8242 [0.000] 10.9481 [0.000] 11.3754 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 0 0] -5.5884 [2.000] -5.5879 [2.000] -5.5879 [2.000] -5.5874 [2.000] -0.2598 [2.000] -[kpt 5 0 1] -0.2595 [2.000] -0.2595 [2.000] -0.2594 [2.000] 1.7883 [2.000] 1.7885 [2.000] -[kpt 5 0 2] 1.7885 [2.000] 1.7886 [2.000] 4.4459 [2.000] 4.4462 [2.000] 4.4462 [2.000] -[kpt 5 0 3] 4.4467 [2.000] 9.1597 [0.000] 9.1599 [0.000] 9.1599 [0.000] 9.1599 [0.000] -[kpt 5 0 4] 11.7410 [0.000] 11.7410 [0.000] 11.7410 [0.000] 11.7410 [0.000] +[kpt 5 0 0] -5.4940 [2.000] -5.4688 [2.000] -5.4671 [2.000] -5.4636 [2.000] -0.2335 [2.000] +[kpt 5 0 1] -0.2332 [2.000] -0.2298 [2.000] -0.2052 [2.000] 1.7998 [2.000] 1.8037 [2.000] +[kpt 5 0 2] 1.8043 [2.000] 1.8044 [2.000] 4.4531 [2.000] 4.4546 [2.000] 4.4575 [2.000] +[kpt 5 0 3] 4.4576 [2.000] 9.1516 [0.000] 9.1516 [0.000] 9.1518 [0.000] 9.1518 [0.000] +[kpt 5 0 4] 11.7325 [0.000] 11.7332 [0.000] 11.7333 [0.000] 11.7333 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 0 0] -7.1026 [2.000] -4.7723 [2.000] -4.7723 [2.000] -4.7723 [2.000] -1.3212 [2.000] -[kpt 6 0 1] -1.3212 [2.000] -1.3211 [2.000] 1.5733 [2.000] 2.0285 [2.000] 2.0285 [2.000] -[kpt 6 0 2] 2.0286 [2.000] 3.4580 [2.000] 3.4580 [2.000] 3.4580 [2.000] 5.0881 [2.000] -[kpt 6 0 3] 5.0881 [2.000] 8.1064 [0.000] 8.1065 [0.000] 8.1065 [0.000] 8.7992 [0.000] -[kpt 6 0 4] 10.2794 [0.000] 10.2794 [0.000] 11.2505 [0.000] 11.2505 [0.000] +[kpt 6 0 0] -6.9377 [2.000] -4.6692 [2.000] -4.6682 [2.000] -4.6667 [2.000] -1.2808 [2.000] +[kpt 6 0 1] -1.2805 [2.000] -1.2687 [2.000] 1.5891 [2.000] 2.0462 [2.000] 2.0471 [2.000] +[kpt 6 0 2] 2.0475 [2.000] 3.4699 [2.000] 3.4713 [2.000] 3.4713 [2.000] 5.0933 [2.000] +[kpt 6 0 3] 5.0954 [2.000] 8.0986 [0.000] 8.0986 [0.000] 8.0988 [0.000] 8.7900 [0.000] +[kpt 6 0 4] 10.2714 [0.000] 10.2720 [0.000] 11.2425 [0.000] 11.2426 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 0 0] -6.1794 [2.000] -6.1790 [2.000] -4.5948 [2.000] -4.5948 [2.000] -1.7876 [2.000] -[kpt 7 0 1] -1.7876 [2.000] -0.0124 [2.000] -0.0123 [2.000] 2.1246 [2.000] 2.1247 [2.000] -[kpt 7 0 2] 3.5365 [2.000] 3.5366 [2.000] 3.9473 [2.000] 3.9479 [2.000] 4.1641 [2.000] -[kpt 7 0 3] 4.1646 [2.000] 8.9179 [0.000] 8.9180 [0.000] 9.8037 [0.000] 9.8037 [0.000] -[kpt 7 0 4] 9.8467 [0.000] 9.8467 [0.000] 10.4776 [0.000] 10.4784 [0.000] +[kpt 7 0 0] -6.0503 [2.000] -6.0397 [2.000] -4.5044 [2.000] -4.4958 [2.000] -1.7463 [2.000] +[kpt 7 0 1] -1.7300 [2.000] 0.0119 [2.000] 0.0130 [2.000] 2.1405 [2.000] 2.1410 [2.000] +[kpt 7 0 2] 3.5478 [2.000] 3.5494 [2.000] 3.9530 [2.000] 3.9594 [2.000] 4.1726 [2.000] +[kpt 7 0 3] 4.1740 [2.000] 8.9097 [0.000] 8.9105 [0.000] 9.7971 [0.000] 9.7973 [0.000] +[kpt 7 0 4] 9.8379 [0.000] 9.8386 [0.000] 10.4697 [0.000] 10.4698 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 0 0] -5.4347 [2.000] -5.4343 [2.000] -5.4343 [2.000] -5.4338 [2.000] -1.2948 [2.000] -[kpt 8 0 1] -1.2945 [2.000] -1.2945 [2.000] -1.2945 [2.000] 3.2352 [2.000] 3.2357 [2.000] -[kpt 8 0 2] 3.2357 [2.000] 3.2359 [2.000] 4.5119 [2.000] 4.5122 [2.000] 4.5122 [2.000] -[kpt 8 0 3] 4.5124 [2.000] 9.1034 [0.000] 9.1035 [0.000] 9.1036 [0.000] 9.1046 [0.000] -[kpt 8 0 4] 10.6611 [0.000] 10.6611 [0.000] 10.6612 [0.000] 10.6613 [0.000] +[kpt 8 0 0] -5.3403 [2.000] -5.3185 [2.000] -5.3171 [2.000] -5.3169 [2.000] -1.2635 [2.000] +[kpt 8 0 1] -1.2634 [2.000] -1.2603 [2.000] -1.2413 [2.000] 3.2447 [2.000] 3.2461 [2.000] +[kpt 8 0 2] 3.2462 [2.000] 3.2494 [2.000] 4.5178 [2.000] 4.5193 [2.000] 4.5220 [2.000] +[kpt 8 0 3] 4.5221 [2.000] 9.0949 [0.000] 9.0950 [0.000] 9.0956 [0.000] 9.0970 [0.000] +[kpt 8 0 4] 10.6522 [0.000] 10.6527 [0.000] 10.6544 [0.000] 10.6547 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 0 0] -5.2495 [2.000] -5.2495 [2.000] -5.2494 [2.000] -5.2493 [2.000] -1.9850 [2.000] -[kpt 9 0 1] -1.9847 [2.000] -1.9847 [2.000] -1.9847 [2.000] 4.5813 [2.000] 4.5813 [2.000] -[kpt 9 0 2] 4.5813 [2.000] 4.5814 [2.000] 4.5814 [2.000] 4.5815 [2.000] 4.5816 [2.000] -[kpt 9 0 3] 4.5816 [2.000] 8.2761 [0.000] 8.2761 [0.000] 8.2762 [0.000] 8.2763 [0.000] -[kpt 9 0 4] 10.0695 [0.000] 10.0695 [0.000] 10.0696 [0.000] 10.0696 [0.000] +[kpt 9 0 0] -5.1520 [2.000] -5.1483 [2.000] -5.1421 [2.000] -5.1409 [2.000] -1.9473 [2.000] +[kpt 9 0 1] -1.9469 [2.000] -1.9369 [2.000] -1.9349 [2.000] 4.5869 [2.000] 4.5874 [2.000] +[kpt 9 0 2] 4.5883 [2.000] 4.5884 [2.000] 4.5887 [2.000] 4.5903 [2.000] 4.5905 [2.000] +[kpt 9 0 3] 4.5906 [2.000] 8.2658 [0.000] 8.2659 [0.000] 8.2666 [0.000] 8.2671 [0.000] +[kpt 9 0 4] 10.0631 [0.000] 10.0632 [0.000] 10.0633 [0.000] 10.0633 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.42 scf time: 21.75 secs RMS[dV]: 3.71e-06 ] + quench: [md: 0/100 scf: 0/100 step time: 0.68 scf time: 23.57 secs RMS[dV]: ******** ] -average potential = -1.38e-16 +average potential = 2.98e-16 -Diagonalization using lapack for step=1 count=81 +Diagonalization using lapack for step=1 count=66 -Diagonalization using lapack for step=1 count=82 +Diagonalization using lapack for step=1 count=67 -Diagonalization using lapack for step=1 count=83 +Diagonalization using lapack for step=1 count=68 -Diagonalization using lapack for step=1 count=84 +Diagonalization using lapack for step=1 count=69 -Diagonalization using lapack for step=1 count=85 +Diagonalization using lapack for step=1 count=70 -FERMI ENERGY = 5.91927318 eV -@@ EIGENVALUE SUM = 0.191248 Ha +FERMI ENERGY = 5.92595817 eV +@@ EIGENVALUE SUM = 0.241945 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.215780 Ha -@@ VXC = -10.469005 Ha -@@ EXC = -7.983238 Ha -@@ FOCK = -1.756585 Ha -@@ TOTAL ENERGY = -31.581697 Ha -@@ estimated error = 1.65e-05 Ha +@@ ELECTROSTATIC = -2.204719 Ha +@@ VXC = -10.463019 Ha +@@ EXC = -7.979191 Ha +@@ FOCK = -1.885181 Ha +@@ TOTAL ENERGY = -31.393283 Ha +@@ estimated error = 1.66e-05 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 0.41 scf time: 22.16 secs RMS[dV]: 4.16e-04 ] + quench: [md: 0/100 scf: 1/100 step time: 0.72 scf time: 24.29 secs RMS[dV]: 4.38e-04 ] -average potential = 2.34e-16 +average potential = -1.09e-16 -Diagonalization using lapack for step=2 count=86 +Diagonalization using lapack for step=2 count=71 -Diagonalization using lapack for step=2 count=87 +Diagonalization using lapack for step=2 count=72 -Diagonalization using lapack for step=2 count=88 +Diagonalization using lapack for step=2 count=73 -Diagonalization using lapack for step=2 count=89 +Diagonalization using lapack for step=2 count=74 -Diagonalization using lapack for step=2 count=90 +Diagonalization using lapack for step=2 count=75 -FERMI ENERGY = 5.92221824 eV -@@ EIGENVALUE SUM = 0.193905 Ha +FERMI ENERGY = 5.93080663 eV +@@ EIGENVALUE SUM = 0.246051 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.219165 Ha -@@ VXC = -10.470824 Ha -@@ EXC = -7.984450 Ha -@@ FOCK = -1.756585 Ha -@@ TOTAL ENERGY = -31.581818 Ha -@@ estimated error = 7.15e-06 Ha +@@ ELECTROSTATIC = -2.211031 Ha +@@ VXC = -10.466490 Ha +@@ EXC = -7.981513 Ha +@@ FOCK = -1.885181 Ha +@@ TOTAL ENERGY = -31.394339 Ha +@@ estimated error = 2.29e-05 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 2/100 step time: 0.41 scf time: 22.58 secs RMS[dV]: 2.58e-04 ] + quench: [md: 0/100 scf: 2/100 step time: 0.78 scf time: 25.07 secs RMS[dV]: 4.90e-04 ] -average potential = 5.02e-16 +average potential = 5.86e-16 -Diagonalization using lapack for step=3 count=91 +Diagonalization using lapack for step=3 count=76 -Diagonalization using lapack for step=3 count=92 +Diagonalization using lapack for step=3 count=77 -Diagonalization using lapack for step=3 count=93 +Diagonalization using lapack for step=3 count=78 -Diagonalization using lapack for step=3 count=94 +Diagonalization using lapack for step=3 count=79 -Diagonalization using lapack for step=3 count=95 +Diagonalization using lapack for step=3 count=80 -FERMI ENERGY = 5.92378079 eV -@@ EIGENVALUE SUM = 0.195335 Ha +FERMI ENERGY = 5.93389666 eV +@@ EIGENVALUE SUM = 0.248709 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.220975 Ha -@@ VXC = -10.471818 Ha -@@ EXC = -7.985108 Ha -@@ FOCK = -1.756585 Ha -@@ TOTAL ENERGY = -31.581862 Ha -@@ estimated error = 2.30e-06 Ha +@@ ELECTROSTATIC = -2.215040 Ha +@@ VXC = -10.468684 Ha +@@ EXC = -7.982980 Ha +@@ FOCK = -1.885181 Ha +@@ TOTAL ENERGY = -31.394964 Ha +@@ estimated error = 9.16e-06 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 3/100 step time: 0.40 scf time: 22.98 secs RMS[dV]: 1.41e-04 ] + quench: [md: 0/100 scf: 3/100 step time: 0.78 scf time: 25.84 secs RMS[dV]: 3.10e-04 ] -average potential = -2.24e-16 +average potential = 1.21e-16 -Diagonalization using lapack for step=4 count=96 +Diagonalization using lapack for step=4 count=81 -Diagonalization using lapack for step=4 count=97 +Diagonalization using lapack for step=4 count=82 -Diagonalization using lapack for step=4 count=98 +Diagonalization using lapack for step=4 count=83 -Diagonalization using lapack for step=4 count=99 +Diagonalization using lapack for step=4 count=84 -Diagonalization using lapack for step=4 count=100 +Diagonalization using lapack for step=4 count=85 -FERMI ENERGY = 5.92455280 eV -@@ EIGENVALUE SUM = 0.196046 Ha +FERMI ENERGY = 5.93547356 eV +@@ EIGENVALUE SUM = 0.250075 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.221879 Ha -@@ VXC = -10.472327 Ha -@@ EXC = -7.985444 Ha -@@ FOCK = -1.756585 Ha -@@ TOTAL ENERGY = -31.581882 Ha -@@ estimated error = 6.65e-07 Ha +@@ ELECTROSTATIC = -2.217092 Ha +@@ VXC = -10.469823 Ha +@@ EXC = -7.983743 Ha +@@ FOCK = -1.885181 Ha +@@ TOTAL ENERGY = -31.395274 Ha +@@ estimated error = 2.49e-06 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 4/100 step time: 0.41 scf time: 23.39 secs RMS[dV]: 7.32e-05 ] + quench: [md: 0/100 scf: 4/100 step time: 0.70 scf time: 26.54 secs RMS[dV]: 1.62e-04 ] -average potential = -1.69e-16 +average potential = -3.66e-16 -Diagonalization using lapack for step=5 count=101 +Diagonalization using lapack for step=5 count=86 -Diagonalization using lapack for step=5 count=102 +Diagonalization using lapack for step=5 count=87 -Diagonalization using lapack for step=5 count=103 +Diagonalization using lapack for step=5 count=88 -Diagonalization using lapack for step=5 count=104 +Diagonalization using lapack for step=5 count=89 -Diagonalization using lapack for step=5 count=105 +Diagonalization using lapack for step=5 count=90 -FERMI ENERGY = 5.92492326 eV -@@ EIGENVALUE SUM = 0.196389 Ha +FERMI ENERGY = 5.93620029 eV +@@ EIGENVALUE SUM = 0.250708 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.222318 Ha -@@ VXC = -10.472581 Ha -@@ EXC = -7.985610 Ha -@@ FOCK = -1.756585 Ha -@@ TOTAL ENERGY = -31.581890 Ha -@@ estimated error = 1.85e-07 Ha +@@ ELECTROSTATIC = -2.218045 Ha +@@ VXC = -10.470365 Ha +@@ EXC = -7.984107 Ha +@@ FOCK = -1.885181 Ha +@@ TOTAL ENERGY = -31.395416 Ha +@@ estimated error = 5.80e-07 Ha Charge density mixing: Linear with a constant of 0.50 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 5 0] -8.0764 [2.000] -3.0363 [2.000] -3.0363 [2.000] -3.0363 [2.000] -3.0362 [2.000] -[kpt 0 5 1] -3.0362 [2.000] -3.0362 [2.000] 2.7224 [2.000] 2.7225 [2.000] 2.7225 [2.000] -[kpt 0 5 2] 2.7225 [2.000] 2.7225 [2.000] 2.7225 [2.000] 5.9249 [2.000] 5.9249 [2.000] -[kpt 0 5 3] 5.9249 [2.000] 7.2169 [0.000] 7.2169 [0.000] 7.2169 [0.000] 7.2170 [0.000] -[kpt 0 5 4] 7.2170 [0.000] 7.2170 [0.000] 9.2732 [0.000] 9.2732 [0.000] +[kpt 0 5 0] -7.8881 [2.000] -2.9744 [2.000] -2.9620 [2.000] -2.9610 [2.000] -2.9606 [2.000] +[kpt 0 5 1] -2.9603 [2.000] -2.9382 [2.000] 2.7396 [2.000] 2.7398 [2.000] 2.7399 [2.000] +[kpt 0 5 2] 2.7428 [2.000] 2.7431 [2.000] 2.7433 [2.000] 5.9335 [2.000] 5.9352 [2.000] +[kpt 0 5 3] 5.9362 [2.000] 7.2101 [0.000] 7.2104 [0.000] 7.2104 [0.000] 7.2105 [0.000] +[kpt 0 5 4] 7.2105 [0.000] 9.2667 [0.000] 9.2671 [0.000] 9.2673 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 5 0] -7.7405 [2.000] -5.1487 [2.000] -2.9471 [2.000] -2.9471 [2.000] -2.9470 [2.000] -[kpt 1 5 1] -2.9470 [2.000] -0.5627 [2.000] 2.1353 [2.000] 2.1353 [2.000] 2.1353 [2.000] -[kpt 1 5 2] 2.1353 [2.000] 3.0092 [2.000] 3.0092 [2.000] 4.5373 [2.000] 5.0641 [2.000] -[kpt 1 5 3] 5.0641 [2.000] 7.1187 [0.000] 8.5681 [0.000] 8.5681 [0.000] 8.5681 [0.000] -[kpt 1 5 4] 8.5681 [0.000] 8.6642 [0.000] 10.4964 [0.000] 10.4964 [0.000] +[kpt 1 5 0] -7.5614 [2.000] -5.0421 [2.000] -2.8856 [2.000] -2.8768 [2.000] -2.8687 [2.000] +[kpt 1 5 1] -2.8526 [2.000] -0.5168 [2.000] 2.1515 [2.000] 2.1520 [2.000] 2.1539 [2.000] +[kpt 1 5 2] 2.1543 [2.000] 3.0252 [2.000] 3.0284 [2.000] 4.5475 [2.000] 5.0731 [2.000] +[kpt 1 5 3] 5.0740 [2.000] 7.1125 [0.000] 8.5624 [0.000] 8.5625 [0.000] 8.5627 [0.000] +[kpt 1 5 4] 8.5628 [0.000] 8.6582 [0.000] 10.4910 [0.000] 10.4912 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 5 0] -6.7482 [2.000] -6.7479 [2.000] -2.8494 [2.000] -2.8494 [2.000] -2.8493 [2.000] -[kpt 2 5 1] -2.8493 [2.000] 1.6641 [2.000] 1.6641 [2.000] 1.6641 [2.000] 1.6641 [2.000] -[kpt 2 5 2] 2.0563 [2.000] 2.0574 [2.000] 3.8386 [2.000] 3.8386 [2.000] 3.8396 [2.000] -[kpt 2 5 3] 3.8396 [2.000] 7.6904 [0.000] 7.6905 [0.000] 9.8745 [0.000] 9.8751 [0.000] -[kpt 2 5 4] 11.9508 [0.000] 11.9511 [0.000] 11.9563 [0.000] 11.9572 [0.000] +[kpt 2 5 0] -6.6114 [2.000] -6.5956 [2.000] -2.7885 [2.000] -2.7878 [2.000] -2.7711 [2.000] +[kpt 2 5 1] -2.7654 [2.000] 1.6804 [2.000] 1.6809 [2.000] 1.6825 [2.000] 1.6832 [2.000] +[kpt 2 5 2] 2.0741 [2.000] 2.0811 [2.000] 3.8508 [2.000] 3.8518 [2.000] 3.8522 [2.000] +[kpt 2 5 3] 3.8541 [2.000] 7.6843 [0.000] 7.6846 [0.000] 9.8683 [0.000] 9.8684 [0.000] +[kpt 2 5 4] 11.0032 [0.000] 11.0032 [0.000] 11.0033 [0.000] 11.0034 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 5 0] -7.4122 [2.000] -4.9106 [2.000] -4.9106 [2.000] -3.5463 [2.000] -2.3282 [2.000] -[kpt 3 5 1] -0.8271 [2.000] -0.8271 [2.000] 1.1584 [2.000] 2.2105 [2.000] 2.2105 [2.000] -[kpt 3 5 2] 2.8737 [2.000] 2.8738 [2.000] 3.0040 [2.000] 3.2124 [2.000] 4.1854 [2.000] -[kpt 3 5 3] 5.6036 [2.000] 7.7643 [0.000] 8.5463 [0.000] 8.5463 [0.000] 9.3106 [0.000] -[kpt 3 5 4] 9.3106 [0.000] 9.8986 [0.000] 9.9120 [0.000] 10.0700 [0.000] +[kpt 3 5 0] -7.2430 [2.000] -4.8050 [2.000] -4.8035 [2.000] -3.4766 [2.000] -2.2432 [2.000] +[kpt 3 5 1] -0.7850 [2.000] -0.7844 [2.000] 1.1786 [2.000] 2.2280 [2.000] 2.2281 [2.000] +[kpt 3 5 2] 2.8916 [2.000] 2.8916 [2.000] 3.0195 [2.000] 3.2279 [2.000] 4.1938 [2.000] +[kpt 3 5 3] 5.6122 [2.000] 7.7579 [0.000] 8.5409 [0.000] 8.5410 [0.000] 9.3045 [0.000] +[kpt 3 5 4] 9.3046 [0.000] 9.8922 [0.000] 9.9040 [0.000] 10.0668 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 5 0] -6.4469 [2.000] -6.4466 [2.000] -4.2833 [2.000] -4.2829 [2.000] -1.5455 [2.000] -[kpt 4 5 1] -1.5452 [2.000] 1.1483 [2.000] 1.1486 [2.000] 1.2475 [2.000] 1.2476 [2.000] -[kpt 4 5 2] 2.9623 [2.000] 2.9631 [2.000] 3.0779 [2.000] 3.0782 [2.000] 4.3682 [2.000] -[kpt 4 5 3] 4.3705 [2.000] 9.1059 [0.000] 9.1061 [0.000] 9.5585 [0.000] 9.5591 [0.000] -[kpt 4 5 4] 10.8465 [0.000] 10.8509 [0.000] 11.3883 [0.000] 11.3886 [0.000] +[kpt 4 5 0] -6.3145 [2.000] -6.3030 [2.000] -4.2059 [2.000] -4.1839 [2.000] -1.5037 [2.000] +[kpt 4 5 1] -1.4744 [2.000] 1.1715 [2.000] 1.1718 [2.000] 1.2660 [2.000] 1.2672 [2.000] +[kpt 4 5 2] 2.9738 [2.000] 2.9770 [2.000] 3.0913 [2.000] 3.0963 [2.000] 4.3782 [2.000] +[kpt 4 5 3] 4.3841 [2.000] 9.1008 [0.000] 9.1013 [0.000] 9.5527 [0.000] 9.5532 [0.000] +[kpt 4 5 4] 10.8171 [0.000] 10.8331 [0.000] 10.9558 [0.000] 11.3834 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 5 0] -5.5799 [2.000] -5.5795 [2.000] -5.5795 [2.000] -5.5790 [2.000] -0.2507 [2.000] -[kpt 5 5 1] -0.2504 [2.000] -0.2504 [2.000] -0.2502 [2.000] 1.7946 [2.000] 1.7954 [2.000] -[kpt 5 5 2] 1.7954 [2.000] 1.7958 [2.000] 4.4547 [2.000] 4.4555 [2.000] 4.4555 [2.000] -[kpt 5 5 3] 4.4564 [2.000] 9.1643 [0.000] 9.1648 [0.000] 9.1648 [0.000] 9.1650 [0.000] -[kpt 5 5 4] 11.7465 [0.000] 11.7466 [0.000] 11.7466 [0.000] 11.7467 [0.000] +[kpt 5 5 0] -5.4862 [2.000] -5.4623 [2.000] -5.4606 [2.000] -5.4579 [2.000] -0.2222 [2.000] +[kpt 5 5 1] -0.2221 [2.000] -0.2184 [2.000] -0.1957 [2.000] 1.8093 [2.000] 1.8124 [2.000] +[kpt 5 5 2] 1.8126 [2.000] 1.8127 [2.000] 4.4657 [2.000] 4.4662 [2.000] 4.4698 [2.000] +[kpt 5 5 3] 4.4699 [2.000] 9.1580 [0.000] 9.1580 [0.000] 9.1583 [0.000] 9.1586 [0.000] +[kpt 5 5 4] 11.7404 [0.000] 11.7411 [0.000] 11.7412 [0.000] 11.7412 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 5 0] -7.0947 [2.000] -4.7638 [2.000] -4.7638 [2.000] -4.7638 [2.000] -1.3127 [2.000] -[kpt 6 5 1] -1.3127 [2.000] -1.3126 [2.000] 1.5819 [2.000] 2.0351 [2.000] 2.0351 [2.000] -[kpt 6 5 2] 2.0355 [2.000] 3.4660 [2.000] 3.4660 [2.000] 3.4660 [2.000] 5.0975 [2.000] -[kpt 6 5 3] 5.0976 [2.000] 8.1105 [0.000] 8.1105 [0.000] 8.1106 [0.000] 8.8060 [0.000] -[kpt 6 5 4] 10.2849 [0.000] 10.2849 [0.000] 11.2547 [0.000] 11.2548 [0.000] +[kpt 6 5 0] -6.9332 [2.000] -4.6613 [2.000] -4.6607 [2.000] -4.6590 [2.000] -1.2709 [2.000] +[kpt 6 5 1] -1.2706 [2.000] -1.2593 [2.000] 1.6003 [2.000] 2.0548 [2.000] 2.0555 [2.000] +[kpt 6 5 2] 2.0565 [2.000] 3.4804 [2.000] 3.4819 [2.000] 3.4820 [2.000] 5.1063 [2.000] +[kpt 6 5 3] 5.1083 [2.000] 8.1041 [0.000] 8.1041 [0.000] 8.1044 [0.000] 8.7994 [0.000] +[kpt 6 5 4] 10.2789 [0.000] 10.2795 [0.000] 11.2488 [0.000] 11.2489 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 5 0] -6.1716 [2.000] -6.1713 [2.000] -4.5865 [2.000] -4.5864 [2.000] -1.7801 [2.000] -[kpt 7 5 1] -1.7801 [2.000] -0.0045 [2.000] -0.0045 [2.000] 2.1315 [2.000] 2.1315 [2.000] -[kpt 7 5 2] 3.5440 [2.000] 3.5440 [2.000] 3.9553 [2.000] 3.9562 [2.000] 4.1718 [2.000] -[kpt 7 5 3] 4.1730 [2.000] 8.9233 [0.000] 8.9234 [0.000] 9.8083 [0.000] 9.8083 [0.000] -[kpt 7 5 4] 9.8531 [0.000] 9.8531 [0.000] 10.4845 [0.000] 10.4847 [0.000] +[kpt 7 5 0] -6.0438 [2.000] -6.0345 [2.000] -4.4960 [2.000] -4.4875 [2.000] -1.7373 [2.000] +[kpt 7 5 1] -1.7215 [2.000] 0.0224 [2.000] 0.0231 [2.000] 2.1498 [2.000] 2.1501 [2.000] +[kpt 7 5 2] 3.5581 [2.000] 3.5597 [2.000] 3.9649 [2.000] 3.9706 [2.000] 4.1846 [2.000] +[kpt 7 5 3] 4.1852 [2.000] 8.9174 [0.000] 8.9180 [0.000] 9.8033 [0.000] 9.8034 [0.000] +[kpt 7 5 4] 9.8462 [0.000] 9.8472 [0.000] 10.4778 [0.000] 10.4784 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 5 0] -5.4267 [2.000] -5.4264 [2.000] -5.4264 [2.000] -5.4259 [2.000] -1.2874 [2.000] -[kpt 8 5 1] -1.2874 [2.000] -1.2874 [2.000] -1.2874 [2.000] 3.2418 [2.000] 3.2431 [2.000] -[kpt 8 5 2] 3.2431 [2.000] 3.2439 [2.000] 4.5200 [2.000] 4.5205 [2.000] 4.5205 [2.000] -[kpt 8 5 3] 4.5209 [2.000] 9.1095 [0.000] 9.1102 [0.000] 9.1103 [0.000] 9.1119 [0.000] -[kpt 8 5 4] 10.6664 [0.000] 10.6664 [0.000] 10.6664 [0.000] 10.6665 [0.000] +[kpt 8 5 0] -5.3324 [2.000] -5.3114 [2.000] -5.3108 [2.000] -5.3098 [2.000] -1.2544 [2.000] +[kpt 8 5 1] -1.2543 [2.000] -1.2510 [2.000] -1.2332 [2.000] 3.2561 [2.000] 3.2566 [2.000] +[kpt 8 5 2] 3.2566 [2.000] 3.2592 [2.000] 4.5304 [2.000] 4.5314 [2.000] 4.5344 [2.000] +[kpt 8 5 3] 4.5345 [2.000] 9.1034 [0.000] 9.1035 [0.000] 9.1036 [0.000] 9.1061 [0.000] +[kpt 8 5 4] 10.6591 [0.000] 10.6595 [0.000] 10.6606 [0.000] 10.6611 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 5 0] -5.2413 [2.000] -5.2413 [2.000] -5.2413 [2.000] -5.2413 [2.000] -1.9782 [2.000] -[kpt 9 5 1] -1.9781 [2.000] -1.9781 [2.000] -1.9781 [2.000] 4.5897 [2.000] 4.5897 [2.000] -[kpt 9 5 2] 4.5897 [2.000] 4.5897 [2.000] 4.5897 [2.000] 4.5897 [2.000] 4.5897 [2.000] -[kpt 9 5 3] 4.5897 [2.000] 8.2831 [0.000] 8.2834 [0.000] 8.2834 [0.000] 8.2834 [0.000] -[kpt 9 5 4] 10.0742 [0.000] 10.0743 [0.000] 10.0743 [0.000] 10.0744 [0.000] +[kpt 9 5 0] -5.1442 [2.000] -5.1405 [2.000] -5.1342 [2.000] -5.1329 [2.000] -1.9393 [2.000] +[kpt 9 5 1] -1.9389 [2.000] -1.9293 [2.000] -1.9274 [2.000] 4.5996 [2.000] 4.6000 [2.000] +[kpt 9 5 2] 4.6007 [2.000] 4.6010 [2.000] 4.6013 [2.000] 4.6027 [2.000] 4.6027 [2.000] +[kpt 9 5 3] 4.6031 [2.000] 8.2758 [0.000] 8.2758 [0.000] 8.2764 [0.000] 8.2769 [0.000] +[kpt 9 5 4] 10.0689 [0.000] 10.0690 [0.000] 10.0692 [0.000] 10.0693 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 5/100 step time: 0.41 scf time: 23.80 secs RMS[dV]: 3.75e-05 ] + quench: [md: 0/100 scf: 5/100 step time: 0.78 scf time: 27.32 secs RMS[dV]: 7.85e-05 ] -average potential = -3.37e-16 +average potential = 2.04e-16 -Diagonalization using lapack for step=6 count=106 +Diagonalization using lapack for step=6 count=91 -Diagonalization using lapack for step=6 count=107 +Diagonalization using lapack for step=6 count=92 -Diagonalization using lapack for step=6 count=108 +Diagonalization using lapack for step=6 count=93 -Diagonalization using lapack for step=6 count=109 +Diagonalization using lapack for step=6 count=94 -Diagonalization using lapack for step=6 count=110 +Diagonalization using lapack for step=6 count=95 -FERMI ENERGY = 5.92510102 eV -@@ EIGENVALUE SUM = 0.196555 Ha +FERMI ENERGY = 5.93651841 eV +@@ EIGENVALUE SUM = 0.250987 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.222532 Ha -@@ VXC = -10.472708 Ha -@@ EXC = -7.985693 Ha -@@ FOCK = -1.756585 Ha -@@ TOTAL ENERGY = -31.581893 Ha -@@ estimated error = 5.17e-08 Ha +@@ ELECTROSTATIC = -2.218467 Ha +@@ VXC = -10.470613 Ha +@@ EXC = -7.984273 Ha +@@ FOCK = -1.885181 Ha +@@ TOTAL ENERGY = -31.395477 Ha +@@ estimated error = 1.30e-07 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 6/100 step time: 0.41 scf time: 24.21 secs RMS[dV]: 1.94e-05 ] + quench: [md: 0/100 scf: 6/100 step time: 0.90 scf time: 28.22 secs RMS[dV]: 3.72e-05 ] -average potential = 3.82e-16 +average potential = -4.28e-16 -Diagonalization using lapack for step=7 count=111 +Diagonalization using lapack for step=7 count=96 -Diagonalization using lapack for step=7 count=112 +Diagonalization using lapack for step=7 count=97 -Diagonalization using lapack for step=7 count=113 +Diagonalization using lapack for step=7 count=98 -Diagonalization using lapack for step=7 count=114 +Diagonalization using lapack for step=7 count=99 -Diagonalization using lapack for step=7 count=115 +Diagonalization using lapack for step=7 count=100 -FERMI ENERGY = 5.92518806 eV -@@ EIGENVALUE SUM = 0.196637 Ha +FERMI ENERGY = 5.93665582 eV +@@ EIGENVALUE SUM = 0.251108 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.222637 Ha -@@ VXC = -10.472772 Ha -@@ EXC = -7.985735 Ha -@@ FOCK = -1.756585 Ha -@@ TOTAL ENERGY = -31.581895 Ha -@@ estimated error = 1.47e-08 Ha +@@ ELECTROSTATIC = -2.218652 Ha +@@ VXC = -10.470725 Ha +@@ EXC = -7.984349 Ha +@@ FOCK = -1.885181 Ha +@@ TOTAL ENERGY = -31.395503 Ha +@@ estimated error = 2.99e-08 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 7/100 step time: 0.42 scf time: 24.63 secs RMS[dV]: 1.02e-05 ] + quench: [md: 0/100 scf: 7/100 step time: 0.84 scf time: 29.06 secs RMS[dV]: 1.80e-05 ] - Finished EXX inner loop in 8 scf steps, exx step time = 8.78, vexx_rms = 4.55e-05, total energy = -31.581895 Ha + Finished EXX inner loop in 8 scf steps, exx step time = 10.44, vexx_rms = 3.26e-04, total energy = -31.395503 Ha -Diagonalization using lapack for step=0 count=116 +Diagonalization using lapack for step=0 count=101 -Diagonalization using lapack for step=0 count=117 +Diagonalization using lapack for step=0 count=102 -Diagonalization using lapack for step=0 count=118 +Diagonalization using lapack for step=0 count=103 -Diagonalization using lapack for step=0 count=119 +Diagonalization using lapack for step=0 count=104 -Diagonalization using lapack for step=0 count=120 +Diagonalization using lapack for step=0 count=105 -FERMI ENERGY = 5.91701205 eV -@@ EIGENVALUE SUM = 0.193743 Ha +FERMI ENERGY = 5.91791332 eV +@@ EIGENVALUE SUM = 0.204777 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.222691 Ha -@@ VXC = -10.472805 Ha -@@ EXC = -7.985756 Ha -@@ FOCK = -1.760506 Ha -@@ TOTAL ENERGY = -31.580910 Ha +@@ ELECTROSTATIC = -2.218735 Ha +@@ VXC = -10.470778 Ha +@@ EXC = -7.984384 Ha +@@ FOCK = -1.787586 Ha +@@ TOTAL ENERGY = -31.539496 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 8 files = 3.5 Mb -WriteData: writing took 0.0 seconds, writing speed 833.106 Mbps +WriteData: writing took 0.0 seconds, writing speed 1239.479 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -8.0748 [2.000] -3.0375 [2.000] -3.0375 [2.000] -3.0375 [2.000] -3.0375 [2.000] -[kpt 0 0 1] -3.0375 [2.000] -3.0375 [2.000] 2.7191 [2.000] 2.7191 [2.000] 2.7191 [2.000] -[kpt 0 0 2] 2.7191 [2.000] 2.7191 [2.000] 2.7191 [2.000] 5.9170 [2.000] 5.9170 [2.000] -[kpt 0 0 3] 5.9170 [2.000] 7.2216 [0.000] 7.2216 [0.000] 7.2216 [0.000] 7.2216 [0.000] -[kpt 0 0 4] 7.2216 [0.000] 7.2216 [0.000] 9.2767 [0.000] 9.2767 [0.000] +[kpt 0 0 0] -8.0192 [2.000] -3.0258 [2.000] -3.0215 [2.000] -3.0212 [2.000] -3.0210 [2.000] +[kpt 0 0 1] -3.0209 [2.000] -3.0126 [2.000] 2.7206 [2.000] 2.7206 [2.000] 2.7206 [2.000] +[kpt 0 0 2] 2.7214 [2.000] 2.7215 [2.000] 2.7216 [2.000] 5.9171 [2.000] 5.9178 [2.000] +[kpt 0 0 3] 5.9179 [2.000] 7.2187 [0.000] 7.2188 [0.000] 7.2188 [0.000] 7.2188 [0.000] +[kpt 0 0 4] 7.2188 [0.000] 9.2736 [0.000] 9.2740 [0.000] 9.2740 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 0 0] -7.7390 [2.000] -5.1489 [2.000] -2.9485 [2.000] -2.9485 [2.000] -2.9485 [2.000] -[kpt 1 0 1] -2.9485 [2.000] -0.5653 [2.000] 2.1333 [2.000] 2.1333 [2.000] 2.1333 [2.000] -[kpt 1 0 2] 2.1333 [2.000] 3.0057 [2.000] 3.0057 [2.000] 4.5300 [2.000] 5.0583 [2.000] -[kpt 1 0 3] 5.0583 [2.000] 7.1233 [0.000] 8.5706 [0.000] 8.5706 [0.000] 8.5706 [0.000] -[kpt 1 0 4] 8.5706 [0.000] 8.6681 [0.000] 10.4975 [0.000] 10.4975 [0.000] +[kpt 1 0 0] -7.6869 [2.000] -5.1232 [2.000] -2.9369 [2.000] -2.9338 [2.000] -2.9310 [2.000] +[kpt 1 0 1] -2.9249 [2.000] -0.5569 [2.000] 2.1344 [2.000] 2.1345 [2.000] 2.1350 [2.000] +[kpt 1 0 2] 2.1351 [2.000] 3.0069 [2.000] 3.0078 [2.000] 4.5304 [2.000] 5.0584 [2.000] +[kpt 1 0 3] 5.0587 [2.000] 7.1206 [0.000] 8.5681 [0.000] 8.5682 [0.000] 8.5682 [0.000] +[kpt 1 0 4] 8.5683 [0.000] 8.6655 [0.000] 10.4949 [0.000] 10.4950 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 0 0] -6.7472 [2.000] -6.7472 [2.000] -2.8510 [2.000] -2.8510 [2.000] -2.8510 [2.000] -[kpt 2 0 1] -2.8510 [2.000] 1.6629 [2.000] 1.6629 [2.000] 1.6629 [2.000] 1.6629 [2.000] -[kpt 2 0 2] 2.0528 [2.000] 2.0529 [2.000] 3.8346 [2.000] 3.8346 [2.000] 3.8347 [2.000] -[kpt 2 0 3] 3.8347 [2.000] 7.6947 [0.000] 7.6949 [0.000] 9.8781 [0.000] 9.8781 [0.000] -[kpt 2 0 4] 11.9182 [0.000] 11.9184 [0.000] 11.9254 [0.000] 11.9269 [0.000] +[kpt 2 0 0] -6.7119 [2.000] -6.7049 [2.000] -2.8396 [2.000] -2.8392 [2.000] -2.8335 [2.000] +[kpt 2 0 1] -2.8312 [2.000] 1.6638 [2.000] 1.6640 [2.000] 1.6646 [2.000] 1.6647 [2.000] +[kpt 2 0 2] 2.0540 [2.000] 2.0561 [2.000] 3.8351 [2.000] 3.8353 [2.000] 3.8355 [2.000] +[kpt 2 0 3] 3.8360 [2.000] 7.6921 [0.000] 7.6923 [0.000] 9.8757 [0.000] 9.8758 [0.000] +[kpt 2 0 4] 11.0046 [0.000] 11.0046 [0.000] 11.0047 [0.000] 11.0047 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 0 0] -7.4108 [2.000] -4.9109 [2.000] -4.9109 [2.000] -3.5477 [2.000] -2.3295 [2.000] -[kpt 3 0 1] -0.8294 [2.000] -0.8294 [2.000] 1.1575 [2.000] 2.2086 [2.000] 2.2086 [2.000] -[kpt 3 0 2] 2.8712 [2.000] 2.8712 [2.000] 2.9992 [2.000] 3.2088 [2.000] 4.1815 [2.000] -[kpt 3 0 3] 5.5962 [2.000] 7.7685 [0.000] 8.5486 [0.000] 8.5486 [0.000] 9.3129 [0.000] -[kpt 3 0 4] 9.3129 [0.000] 9.9019 [0.000] 9.9137 [0.000] 10.0698 [0.000] +[kpt 3 0 0] -7.3625 [2.000] -4.8854 [2.000] -4.8848 [2.000] -3.5339 [2.000] -2.3090 [2.000] +[kpt 3 0 1] -0.8225 [2.000] -0.8223 [2.000] 1.1593 [2.000] 2.2100 [2.000] 2.2100 [2.000] +[kpt 3 0 2] 2.8729 [2.000] 2.8730 [2.000] 3.0003 [2.000] 3.2099 [2.000] 4.1812 [2.000] +[kpt 3 0 3] 5.5960 [2.000] 7.7658 [0.000] 8.5462 [0.000] 8.5462 [0.000] 9.3107 [0.000] +[kpt 3 0 4] 9.3107 [0.000] 9.8992 [0.000] 9.9107 [0.000] 10.0680 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 0 0] -6.4459 [2.000] -6.4459 [2.000] -4.2840 [2.000] -4.2839 [2.000] -1.5472 [2.000] -[kpt 4 0 1] -1.5471 [2.000] 1.1453 [2.000] 1.1453 [2.000] 1.2471 [2.000] 1.2471 [2.000] -[kpt 4 0 2] 2.9600 [2.000] 2.9601 [2.000] 3.0753 [2.000] 3.0753 [2.000] 4.3642 [2.000] -[kpt 4 0 3] 4.3644 [2.000] 9.1079 [0.000] 9.1081 [0.000] 9.5601 [0.000] 9.5601 [0.000] -[kpt 4 0 4] 10.8473 [0.000] 10.8534 [0.000] 11.3882 [0.000] 11.3883 [0.000] +[kpt 4 0 0] -6.4120 [2.000] -6.4070 [2.000] -4.2683 [2.000] -4.2603 [2.000] -1.5409 [2.000] +[kpt 4 0 1] -1.5311 [2.000] 1.1475 [2.000] 1.1476 [2.000] 1.2484 [2.000] 1.2487 [2.000] +[kpt 4 0 2] 2.9601 [2.000] 2.9610 [2.000] 3.0758 [2.000] 3.0772 [2.000] 4.3640 [2.000] +[kpt 4 0 3] 4.3656 [2.000] 9.1057 [0.000] 9.1057 [0.000] 9.5578 [0.000] 9.5578 [0.000] +[kpt 4 0 4] 10.8241 [0.000] 10.8390 [0.000] 10.9591 [0.000] 11.3861 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 0 0] -5.5795 [2.000] -5.5795 [2.000] -5.5795 [2.000] -5.5794 [2.000] -0.2529 [2.000] -[kpt 5 0 1] -0.2528 [2.000] -0.2528 [2.000] -0.2528 [2.000] 1.7938 [2.000] 1.7938 [2.000] -[kpt 5 0 2] 1.7938 [2.000] 1.7938 [2.000] 4.4499 [2.000] 4.4500 [2.000] 4.4500 [2.000] -[kpt 5 0 3] 4.4501 [2.000] 9.1681 [0.000] 9.1681 [0.000] 9.1683 [0.000] 9.1683 [0.000] -[kpt 5 0 4] 11.7493 [0.000] 11.7493 [0.000] 11.7493 [0.000] 11.7493 [0.000] +[kpt 5 0 0] -5.5594 [2.000] -5.5502 [2.000] -5.5496 [2.000] -5.5482 [2.000] -0.2495 [2.000] +[kpt 5 0 1] -0.2495 [2.000] -0.2486 [2.000] -0.2412 [2.000] 1.7944 [2.000] 1.7951 [2.000] +[kpt 5 0 2] 1.7952 [2.000] 1.7952 [2.000] 4.4502 [2.000] 4.4504 [2.000] 4.4513 [2.000] +[kpt 5 0 3] 4.4514 [2.000] 9.1655 [0.000] 9.1655 [0.000] 9.1655 [0.000] 9.1656 [0.000] +[kpt 5 0 4] 11.7468 [0.000] 11.7468 [0.000] 11.7469 [0.000] 11.7469 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 0 0] -7.0935 [2.000] -4.7643 [2.000] -4.7643 [2.000] -4.7643 [2.000] -1.3144 [2.000] -[kpt 6 0 1] -1.3144 [2.000] -1.3144 [2.000] 1.5788 [2.000] 2.0337 [2.000] 2.0337 [2.000] -[kpt 6 0 2] 2.0337 [2.000] 3.4622 [2.000] 3.4622 [2.000] 3.4622 [2.000] 5.0911 [2.000] -[kpt 6 0 3] 5.0912 [2.000] 8.1145 [0.000] 8.1145 [0.000] 8.1145 [0.000] 8.8094 [0.000] -[kpt 6 0 4] 10.2872 [0.000] 10.2873 [0.000] 11.2545 [0.000] 11.2545 [0.000] +[kpt 6 0 0] -7.0481 [2.000] -4.7397 [2.000] -4.7396 [2.000] -4.7390 [2.000] -1.3078 [2.000] +[kpt 6 0 1] -1.3077 [2.000] -1.3040 [2.000] 1.5803 [2.000] 2.0358 [2.000] 2.0359 [2.000] +[kpt 6 0 2] 2.0361 [2.000] 3.4630 [2.000] 3.4635 [2.000] 3.4635 [2.000] 5.0911 [2.000] +[kpt 6 0 3] 5.0917 [2.000] 8.1118 [0.000] 8.1118 [0.000] 8.1119 [0.000] 8.8065 [0.000] +[kpt 6 0 4] 10.2847 [0.000] 10.2849 [0.000] 11.2521 [0.000] 11.2521 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 0 0] -6.1709 [2.000] -6.1708 [2.000] -4.5873 [2.000] -4.5873 [2.000] -1.7810 [2.000] -[kpt 7 0 1] -1.7810 [2.000] -0.0064 [2.000] -0.0063 [2.000] 2.1297 [2.000] 2.1297 [2.000] -[kpt 7 0 2] 3.5405 [2.000] 3.5406 [2.000] 3.9516 [2.000] 3.9516 [2.000] 4.1676 [2.000] -[kpt 7 0 3] 4.1678 [2.000] 8.9259 [0.000] 8.9260 [0.000] 9.8100 [0.000] 9.8100 [0.000] -[kpt 7 0 4] 9.8547 [0.000] 9.8547 [0.000] 10.4857 [0.000] 10.4858 [0.000] +[kpt 7 0 0] -6.1385 [2.000] -6.1343 [2.000] -4.5671 [2.000] -4.5640 [2.000] -1.7744 [2.000] +[kpt 7 0 1] -1.7692 [2.000] -0.0034 [2.000] -0.0032 [2.000] 2.1313 [2.000] 2.1314 [2.000] +[kpt 7 0 2] 3.5414 [2.000] 3.5419 [2.000] 3.9513 [2.000] 3.9529 [2.000] 4.1682 [2.000] +[kpt 7 0 3] 4.1684 [2.000] 8.9233 [0.000] 8.9235 [0.000] 9.8078 [0.000] 9.8079 [0.000] +[kpt 7 0 4] 9.8520 [0.000] 9.8522 [0.000] 10.4831 [0.000] 10.4832 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 0 0] -5.4265 [2.000] -5.4265 [2.000] -5.4264 [2.000] -5.4263 [2.000] -1.2881 [2.000] -[kpt 8 0 1] -1.2880 [2.000] -1.2880 [2.000] -1.2880 [2.000] 3.2398 [2.000] 3.2399 [2.000] -[kpt 8 0 2] 3.2399 [2.000] 3.2399 [2.000] 4.5150 [2.000] 4.5151 [2.000] 4.5151 [2.000] -[kpt 8 0 3] 4.5151 [2.000] 9.1126 [0.000] 9.1128 [0.000] 9.1129 [0.000] 9.1132 [0.000] -[kpt 8 0 4] 10.6686 [0.000] 10.6687 [0.000] 10.6688 [0.000] 10.6689 [0.000] +[kpt 8 0 0] -5.4060 [2.000] -5.3981 [2.000] -5.3974 [2.000] -5.3974 [2.000] -1.2841 [2.000] +[kpt 8 0 1] -1.2841 [2.000] -1.2830 [2.000] -1.2773 [2.000] 3.2403 [2.000] 3.2405 [2.000] +[kpt 8 0 2] 3.2405 [2.000] 3.2413 [2.000] 4.5149 [2.000] 4.5152 [2.000] 4.5160 [2.000] +[kpt 8 0 3] 4.5160 [2.000] 9.1101 [0.000] 9.1101 [0.000] 9.1101 [0.000] 9.1109 [0.000] +[kpt 8 0 4] 10.6635 [0.000] 10.6640 [0.000] 10.6666 [0.000] 10.6667 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 0 0] -5.2419 [2.000] -5.2419 [2.000] -5.2419 [2.000] -5.2417 [2.000] -1.9778 [2.000] -[kpt 9 0 1] -1.9778 [2.000] -1.9778 [2.000] -1.9777 [2.000] 4.5841 [2.000] 4.5841 [2.000] -[kpt 9 0 2] 4.5841 [2.000] 4.5841 [2.000] 4.5841 [2.000] 4.5841 [2.000] 4.5841 [2.000] -[kpt 9 0 3] 4.5841 [2.000] 8.2870 [0.000] 8.2873 [0.000] 8.2873 [0.000] 8.2873 [0.000] -[kpt 9 0 4] 10.0771 [0.000] 10.0771 [0.000] 10.0771 [0.000] 10.0771 [0.000] +[kpt 9 0 0] -5.2195 [2.000] -5.2186 [2.000] -5.2162 [2.000] -5.2158 [2.000] -1.9725 [2.000] +[kpt 9 0 1] -1.9724 [2.000] -1.9691 [2.000] -1.9688 [2.000] 4.5839 [2.000] 4.5840 [2.000] +[kpt 9 0 2] 4.5843 [2.000] 4.5844 [2.000] 4.5845 [2.000] 4.5848 [2.000] 4.5849 [2.000] +[kpt 9 0 3] 4.5850 [2.000] 8.2839 [0.000] 8.2839 [0.000] 8.2839 [0.000] 8.2843 [0.000] +[kpt 9 0 4] 10.0750 [0.000] 10.0750 [0.000] 10.0750 [0.000] 10.0750 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.43 scf time: 30.55 secs RMS[dV]: 2.13e-06 ] + quench: [md: 0/100 scf: 0/100 step time: 0.80 scf time: 34.13 secs RMS[dV]: ******** ] -average potential = -5.14e-16 +average potential = 2.10e-16 -Diagonalization using lapack for step=1 count=121 +Diagonalization using lapack for step=1 count=106 -Diagonalization using lapack for step=1 count=122 +Diagonalization using lapack for step=1 count=107 -Diagonalization using lapack for step=1 count=123 +Diagonalization using lapack for step=1 count=108 -Diagonalization using lapack for step=1 count=124 +Diagonalization using lapack for step=1 count=109 -Diagonalization using lapack for step=1 count=125 +Diagonalization using lapack for step=1 count=110 -FERMI ENERGY = 5.91821187 eV -@@ EIGENVALUE SUM = 0.194722 Ha +FERMI ENERGY = 5.91936882 eV +@@ EIGENVALUE SUM = 0.205822 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.223987 Ha -@@ VXC = -10.473484 Ha -@@ EXC = -7.986211 Ha -@@ FOCK = -1.760506 Ha -@@ TOTAL ENERGY = -31.581003 Ha -@@ estimated error = 9.09e-07 Ha +@@ ELECTROSTATIC = -2.220592 Ha +@@ VXC = -10.471663 Ha +@@ EXC = -7.984981 Ha +@@ FOCK = -1.787586 Ha +@@ TOTAL ENERGY = -31.540019 Ha +@@ estimated error = 2.03e-06 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 0.42 scf time: 30.97 secs RMS[dV]: 9.55e-05 ] + quench: [md: 0/100 scf: 1/100 step time: 0.68 scf time: 34.81 secs RMS[dV]: 1.51e-04 ] -average potential = -3.50e-16 +average potential = 1.27e-16 -Diagonalization using lapack for step=2 count=126 +Diagonalization using lapack for step=2 count=111 -Diagonalization using lapack for step=2 count=127 +Diagonalization using lapack for step=2 count=112 -Diagonalization using lapack for step=2 count=128 +Diagonalization using lapack for step=2 count=113 -Diagonalization using lapack for step=2 count=129 +Diagonalization using lapack for step=2 count=114 -Diagonalization using lapack for step=2 count=130 +Diagonalization using lapack for step=2 count=115 -FERMI ENERGY = 5.91891934 eV -@@ EIGENVALUE SUM = 0.195360 Ha +FERMI ENERGY = 5.92078344 eV +@@ EIGENVALUE SUM = 0.207026 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.224797 Ha -@@ VXC = -10.473918 Ha -@@ EXC = -7.986498 Ha -@@ FOCK = -1.760506 Ha -@@ TOTAL ENERGY = -31.581029 Ha -@@ estimated error = 3.91e-07 Ha +@@ ELECTROSTATIC = -2.222434 Ha +@@ VXC = -10.472665 Ha +@@ EXC = -7.985651 Ha +@@ FOCK = -1.787586 Ha +@@ TOTAL ENERGY = -31.540325 Ha +@@ estimated error = 1.90e-06 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 2/100 step time: 0.43 scf time: 31.40 secs RMS[dV]: 5.94e-05 ] + quench: [md: 0/100 scf: 2/100 step time: 0.86 scf time: 35.67 secs RMS[dV]: 1.41e-04 ] -average potential = -6.17e-18 +average potential = 2.65e-16 -Diagonalization using lapack for step=3 count=131 +Diagonalization using lapack for step=3 count=116 -Diagonalization using lapack for step=3 count=132 +Diagonalization using lapack for step=3 count=117 -Diagonalization using lapack for step=3 count=133 +Diagonalization using lapack for step=3 count=118 -Diagonalization using lapack for step=3 count=134 +Diagonalization using lapack for step=3 count=119 -Diagonalization using lapack for step=3 count=135 +Diagonalization using lapack for step=3 count=120 -FERMI ENERGY = 5.91929001 eV -@@ EIGENVALUE SUM = 0.195699 Ha +FERMI ENERGY = 5.92162669 eV +@@ EIGENVALUE SUM = 0.207752 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.225225 Ha -@@ VXC = -10.474152 Ha -@@ EXC = -7.986653 Ha -@@ FOCK = -1.760506 Ha -@@ TOTAL ENERGY = -31.581039 Ha -@@ estimated error = 1.22e-07 Ha +@@ ELECTROSTATIC = -2.223530 Ha +@@ VXC = -10.473261 Ha +@@ EXC = -7.986050 Ha +@@ FOCK = -1.787586 Ha +@@ TOTAL ENERGY = -31.540497 Ha +@@ estimated error = 6.76e-07 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 3/100 step time: 0.45 scf time: 31.84 secs RMS[dV]: 3.20e-05 ] + quench: [md: 0/100 scf: 3/100 step time: 0.77 scf time: 36.44 secs RMS[dV]: 8.41e-05 ] -average potential = 3.39e-16 +average potential = 1.03e-16 -Diagonalization using lapack for step=4 count=136 +Diagonalization using lapack for step=4 count=121 -Diagonalization using lapack for step=4 count=137 +Diagonalization using lapack for step=4 count=122 -Diagonalization using lapack for step=4 count=138 +Diagonalization using lapack for step=4 count=123 -Diagonalization using lapack for step=4 count=139 +Diagonalization using lapack for step=4 count=124 -Diagonalization using lapack for step=4 count=140 +Diagonalization using lapack for step=4 count=125 -FERMI ENERGY = 5.91947021 eV -@@ EIGENVALUE SUM = 0.195864 Ha +FERMI ENERGY = 5.92204164 eV +@@ EIGENVALUE SUM = 0.208111 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.225436 Ha -@@ VXC = -10.474271 Ha -@@ EXC = -7.986731 Ha -@@ FOCK = -1.760506 Ha -@@ TOTAL ENERGY = -31.581043 Ha -@@ estimated error = 3.42e-08 Ha +@@ ELECTROSTATIC = -2.224071 Ha +@@ VXC = -10.473561 Ha +@@ EXC = -7.986250 Ha +@@ FOCK = -1.787586 Ha +@@ TOTAL ENERGY = -31.540580 Ha +@@ estimated error = 1.72e-07 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 4/100 step time: 0.42 scf time: 32.26 secs RMS[dV]: 1.63e-05 ] + quench: [md: 0/100 scf: 4/100 step time: 0.74 scf time: 37.18 secs RMS[dV]: 4.25e-05 ] - Finished EXX inner loop in 5 scf steps, exx step time = 7.75, vexx_rms = 9.72e-06, total energy = -31.581043 Ha +average potential = -1.99e-16 -Diagonalization using lapack for step=0 count=141 +Diagonalization using lapack for step=5 count=126 -Diagonalization using lapack for step=0 count=142 +Diagonalization using lapack for step=5 count=127 -Diagonalization using lapack for step=0 count=143 +Diagonalization using lapack for step=5 count=128 -Diagonalization using lapack for step=0 count=144 +Diagonalization using lapack for step=5 count=129 -Diagonalization using lapack for step=0 count=145 +Diagonalization using lapack for step=5 count=130 -FERMI ENERGY = 5.91781207 eV -@@ EIGENVALUE SUM = 0.195340 Ha +FERMI ENERGY = 5.92222785 eV +@@ EIGENVALUE SUM = 0.208273 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.225537 Ha -@@ VXC = -10.474329 Ha -@@ EXC = -7.986769 Ha -@@ FOCK = -1.761880 Ha -@@ TOTAL ENERGY = -31.580273 Ha -@@ estimated error = **************** +@@ ELECTROSTATIC = -2.224316 Ha +@@ VXC = -10.473700 Ha +@@ EXC = -7.986343 Ha +@@ FOCK = -1.787586 Ha +@@ TOTAL ENERGY = -31.540617 Ha +@@ estimated error = 3.83e-08 Ha Charge density mixing: Linear with a constant of 0.50 -WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 8 files = 3.5 Mb -WriteData: writing took 0.0 seconds, writing speed 800.417 Mbps + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 + +[kpt 0 5 0] -8.0180 [2.000] -3.0228 [2.000] -3.0186 [2.000] -3.0184 [2.000] -3.0182 [2.000] +[kpt 0 5 1] -3.0181 [2.000] -3.0099 [2.000] 2.7236 [2.000] 2.7237 [2.000] 2.7238 [2.000] +[kpt 0 5 2] 2.7245 [2.000] 2.7246 [2.000] 2.7246 [2.000] 5.9215 [2.000] 5.9221 [2.000] +[kpt 0 5 3] 5.9222 [2.000] 7.2201 [0.000] 7.2202 [0.000] 7.2202 [0.000] 7.2202 [0.000] +[kpt 0 5 4] 7.2202 [0.000] 9.2754 [0.000] 9.2762 [0.000] 9.2763 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 + +[kpt 1 5 0] -7.6856 [2.000] -5.1208 [2.000] -2.9338 [2.000] -2.9308 [2.000] -2.9281 [2.000] +[kpt 1 5 1] -2.9221 [2.000] -0.5535 [2.000] 2.1372 [2.000] 2.1372 [2.000] 2.1378 [2.000] +[kpt 1 5 2] 2.1378 [2.000] 3.0101 [2.000] 3.0109 [2.000] 4.5349 [2.000] 5.0622 [2.000] +[kpt 1 5 3] 5.0625 [2.000] 7.1221 [0.000] 8.5700 [0.000] 8.5700 [0.000] 8.5700 [0.000] +[kpt 1 5 4] 8.5701 [0.000] 8.6674 [0.000] 10.4978 [0.000] 10.4978 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 + +[kpt 2 5 0] -6.7099 [2.000] -6.7034 [2.000] -2.8364 [2.000] -2.8360 [2.000] -2.8306 [2.000] +[kpt 2 5 1] -2.8283 [2.000] 1.6662 [2.000] 1.6665 [2.000] 1.6669 [2.000] 1.6671 [2.000] +[kpt 2 5 2] 2.0581 [2.000] 2.0599 [2.000] 3.8386 [2.000] 3.8387 [2.000] 3.8390 [2.000] +[kpt 2 5 3] 3.8393 [2.000] 7.6938 [0.000] 7.6940 [0.000] 9.8772 [0.000] 9.8772 [0.000] +[kpt 2 5 4] 11.0068 [0.000] 11.0068 [0.000] 11.0068 [0.000] 11.0069 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 + +[kpt 3 5 0] -7.3612 [2.000] -4.8830 [2.000] -4.8824 [2.000] -3.5308 [2.000] -2.3062 [2.000] +[kpt 3 5 1] -0.8191 [2.000] -0.8189 [2.000] 1.1618 [2.000] 2.2127 [2.000] 2.2127 [2.000] +[kpt 3 5 2] 2.8758 [2.000] 2.8758 [2.000] 3.0042 [2.000] 3.2130 [2.000] 4.1845 [2.000] +[kpt 3 5 3] 5.6004 [2.000] 7.7674 [0.000] 8.5482 [0.000] 8.5482 [0.000] 9.3122 [0.000] +[kpt 3 5 4] 9.3122 [0.000] 9.9015 [0.000] 9.9136 [0.000] 10.0706 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 + +[kpt 4 5 0] -6.4100 [2.000] -6.4053 [2.000] -4.2654 [2.000] -4.2577 [2.000] -1.5375 [2.000] +[kpt 4 5 1] -1.5282 [2.000] 1.1512 [2.000] 1.1513 [2.000] 1.2507 [2.000] 1.2512 [2.000] +[kpt 4 5 2] 2.9632 [2.000] 2.9637 [2.000] 3.0787 [2.000] 3.0802 [2.000] 4.3677 [2.000] +[kpt 4 5 3] 4.3691 [2.000] 9.1078 [0.000] 9.1080 [0.000] 9.5597 [0.000] 9.5600 [0.000] +[kpt 4 5 4] 10.8263 [0.000] 10.8416 [0.000] 10.9614 [0.000] 11.3885 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 + +[kpt 5 5 0] -5.5568 [2.000] -5.5480 [2.000] -5.5474 [2.000] -5.5462 [2.000] -0.2461 [2.000] +[kpt 5 5 1] -0.2460 [2.000] -0.2451 [2.000] -0.2382 [2.000] 1.7973 [2.000] 1.7977 [2.000] +[kpt 5 5 2] 1.7978 [2.000] 1.7978 [2.000] 4.4540 [2.000] 4.4541 [2.000] 4.4551 [2.000] +[kpt 5 5 3] 4.4551 [2.000] 9.1674 [0.000] 9.1675 [0.000] 9.1675 [0.000] 9.1676 [0.000] +[kpt 5 5 4] 11.7492 [0.000] 11.7492 [0.000] 11.7492 [0.000] 11.7493 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 + +[kpt 6 5 0] -7.0465 [2.000] -4.7372 [2.000] -4.7371 [2.000] -4.7364 [2.000] -1.3047 [2.000] +[kpt 6 5 1] -1.3046 [2.000] -1.3010 [2.000] 1.5837 [2.000] 2.0384 [2.000] 2.0385 [2.000] +[kpt 6 5 2] 2.0389 [2.000] 3.4663 [2.000] 3.4668 [2.000] 3.4668 [2.000] 5.0951 [2.000] +[kpt 6 5 3] 5.0957 [2.000] 8.1134 [0.000] 8.1134 [0.000] 8.1135 [0.000] 8.8093 [0.000] +[kpt 6 5 4] 10.2870 [0.000] 10.2872 [0.000] 11.2537 [0.000] 11.2538 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 + +[kpt 7 5 0] -6.1363 [2.000] -6.1325 [2.000] -4.5644 [2.000] -4.5613 [2.000] -1.7715 [2.000] +[kpt 7 5 1] -1.7665 [2.000] -0.0001 [2.000] -0.0001 [2.000] 2.1342 [2.000] 2.1342 [2.000] +[kpt 7 5 2] 3.5446 [2.000] 3.5451 [2.000] 3.9549 [2.000] 3.9563 [2.000] 4.1719 [2.000] +[kpt 7 5 3] 4.1719 [2.000] 8.9256 [0.000] 8.9258 [0.000] 9.8096 [0.000] 9.8097 [0.000] +[kpt 7 5 4] 9.8545 [0.000] 9.8548 [0.000] 10.4854 [0.000] 10.4858 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 + +[kpt 8 5 0] -5.4034 [2.000] -5.3957 [2.000] -5.3952 [2.000] -5.3951 [2.000] -1.2812 [2.000] +[kpt 8 5 1] -1.2812 [2.000] -1.2801 [2.000] -1.2748 [2.000] 3.2437 [2.000] 3.2437 [2.000] +[kpt 8 5 2] 3.2438 [2.000] 3.2444 [2.000] 4.5188 [2.000] 4.5189 [2.000] 4.5198 [2.000] +[kpt 8 5 3] 4.5198 [2.000] 9.1123 [0.000] 9.1126 [0.000] 9.1127 [0.000] 9.1138 [0.000] +[kpt 8 5 4] 10.6658 [0.000] 10.6663 [0.000] 10.6685 [0.000] 10.6686 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 + +[kpt 9 5 0] -5.2169 [2.000] -5.2160 [2.000] -5.2137 [2.000] -5.2132 [2.000] -1.9700 [2.000] +[kpt 9 5 1] -1.9698 [2.000] -1.9667 [2.000] -1.9664 [2.000] 4.5878 [2.000] 4.5879 [2.000] +[kpt 9 5 2] 4.5882 [2.000] 4.5882 [2.000] 4.5883 [2.000] 4.5887 [2.000] 4.5887 [2.000] +[kpt 9 5 3] 4.5888 [2.000] 8.2868 [0.000] 8.2869 [0.000] 8.2869 [0.000] 8.2872 [0.000] +[kpt 9 5 4] 10.0768 [0.000] 10.0768 [0.000] 10.0768 [0.000] 10.0768 [0.000] + + + +Total charge in supercell = 32.00000000 + quench: [md: 0/100 scf: 5/100 step time: 0.70 scf time: 37.88 secs RMS[dV]: 2.01e-05 ] + + + Finished EXX inner loop in 6 scf steps, exx step time = 8.76, vexx_rms = 8.17e-05, total energy = -31.540617 Ha + +Diagonalization using lapack for step=0 count=131 + + +Diagonalization using lapack for step=0 count=132 + + +Diagonalization using lapack for step=0 count=133 + + +Diagonalization using lapack for step=0 count=134 + + +Diagonalization using lapack for step=0 count=135 + + +FERMI ENERGY = 5.91794981 eV +@@ EIGENVALUE SUM = 0.197855 Ha +@@ ION_ION = -33.799517 Ha +@@ ELECTROSTATIC = -2.224422 Ha +@@ VXC = -10.473763 Ha +@@ EXC = -7.986385 Ha +@@ FOCK = -1.767875 Ha +@@ TOTAL ENERGY = -31.570832 Ha +@@ estimated error = **************** +Charge density mixing: Linear with a constant of 0.50 +WriteRestart: Restart file Waves/wave.out opened... +WriteData: total size of each of the 8 files = 3.5 Mb +WriteData: writing took 0.0 seconds, writing speed 1037.064 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -8.0727 [2.000] -3.0357 [2.000] -3.0357 [2.000] -3.0357 [2.000] -3.0357 [2.000] -[kpt 0 0 1] -3.0357 [2.000] -3.0357 [2.000] 2.7203 [2.000] 2.7203 [2.000] 2.7203 [2.000] -[kpt 0 0 2] 2.7203 [2.000] 2.7203 [2.000] 2.7203 [2.000] 5.9178 [2.000] 5.9178 [2.000] -[kpt 0 0 3] 5.9178 [2.000] 7.2233 [0.000] 7.2233 [0.000] 7.2233 [0.000] 7.2233 [0.000] -[kpt 0 0 4] 7.2233 [0.000] 7.2233 [0.000] 9.2787 [0.000] 9.2787 [0.000] +[kpt 0 0 0] -8.0563 [2.000] -3.0334 [2.000] -3.0322 [2.000] -3.0321 [2.000] -3.0320 [2.000] +[kpt 0 0 1] -3.0320 [2.000] -3.0293 [2.000] 2.7203 [2.000] 2.7203 [2.000] 2.7203 [2.000] +[kpt 0 0 2] 2.7205 [2.000] 2.7205 [2.000] 2.7205 [2.000] 5.9177 [2.000] 5.9179 [2.000] +[kpt 0 0 3] 5.9179 [2.000] 7.2225 [0.000] 7.2225 [0.000] 7.2225 [0.000] 7.2225 [0.000] +[kpt 0 0 4] 7.2225 [0.000] 9.2768 [0.000] 9.2780 [0.000] 9.2780 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 0 0] -7.7369 [2.000] -5.1470 [2.000] -2.9467 [2.000] -2.9467 [2.000] -2.9467 [2.000] -[kpt 1 0 1] -2.9467 [2.000] -0.5636 [2.000] 2.1345 [2.000] 2.1345 [2.000] 2.1345 [2.000] -[kpt 1 0 2] 2.1345 [2.000] 3.0068 [2.000] 3.0068 [2.000] 4.5311 [2.000] 5.0592 [2.000] -[kpt 1 0 3] 5.0592 [2.000] 7.1251 [0.000] 8.5721 [0.000] 8.5721 [0.000] 8.5721 [0.000] -[kpt 1 0 4] 8.5721 [0.000] 8.6700 [0.000] 10.4992 [0.000] 10.4992 [0.000] +[kpt 1 0 0] -7.7218 [2.000] -5.1408 [2.000] -2.9444 [2.000] -2.9435 [2.000] -2.9427 [2.000] +[kpt 1 0 1] -2.9407 [2.000] -0.5620 [2.000] 2.1344 [2.000] 2.1345 [2.000] 2.1346 [2.000] +[kpt 1 0 2] 2.1346 [2.000] 3.0068 [2.000] 3.0070 [2.000] 4.5310 [2.000] 5.0591 [2.000] +[kpt 1 0 3] 5.0592 [2.000] 7.1244 [0.000] 8.5715 [0.000] 8.5715 [0.000] 8.5715 [0.000] +[kpt 1 0 4] 8.5715 [0.000] 8.6693 [0.000] 10.4986 [0.000] 10.4986 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 0 0] -6.7453 [2.000] -6.7452 [2.000] -2.8493 [2.000] -2.8493 [2.000] -2.8493 [2.000] -[kpt 2 0 1] -2.8493 [2.000] 1.6641 [2.000] 1.6641 [2.000] 1.6641 [2.000] 1.6641 [2.000] -[kpt 2 0 2] 2.0543 [2.000] 2.0543 [2.000] 3.8356 [2.000] 3.8356 [2.000] 3.8357 [2.000] -[kpt 2 0 3] 3.8357 [2.000] 7.6966 [0.000] 7.6967 [0.000] 9.8796 [0.000] 9.8797 [0.000] -[kpt 2 0 4] 11.8670 [0.000] 11.8672 [0.000] 11.8767 [0.000] 11.8790 [0.000] +[kpt 2 0 0] -6.7361 [2.000] -6.7335 [2.000] -2.8470 [2.000] -2.8469 [2.000] -2.8452 [2.000] +[kpt 2 0 1] -2.8444 [2.000] 1.6639 [2.000] 1.6640 [2.000] 1.6641 [2.000] 1.6642 [2.000] +[kpt 2 0 2] 2.0543 [2.000] 2.0548 [2.000] 3.8356 [2.000] 3.8356 [2.000] 3.8357 [2.000] +[kpt 2 0 3] 3.8357 [2.000] 7.6959 [0.000] 7.6960 [0.000] 9.8790 [0.000] 9.8791 [0.000] +[kpt 2 0 4] 11.0070 [0.000] 11.0070 [0.000] 11.0071 [0.000] 11.0071 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 0 0] -7.4088 [2.000] -4.9091 [2.000] -4.9091 [2.000] -3.5460 [2.000] -2.3279 [2.000] -[kpt 3 0 1] -0.8278 [2.000] -0.8278 [2.000] 1.1588 [2.000] 2.2097 [2.000] 2.2097 [2.000] -[kpt 3 0 2] 2.8723 [2.000] 2.8723 [2.000] 3.0003 [2.000] 3.2099 [2.000] 4.1824 [2.000] -[kpt 3 0 3] 5.5968 [2.000] 7.7702 [0.000] 8.5502 [0.000] 8.5502 [0.000] 9.3144 [0.000] -[kpt 3 0 4] 9.3144 [0.000] 9.9039 [0.000] 9.9158 [0.000] 10.0711 [0.000] +[kpt 3 0 0] -7.3950 [2.000] -4.9028 [2.000] -4.9026 [2.000] -3.5431 [2.000] -2.3228 [2.000] +[kpt 3 0 1] -0.8266 [2.000] -0.8266 [2.000] 1.1588 [2.000] 2.2097 [2.000] 2.2097 [2.000] +[kpt 3 0 2] 2.8725 [2.000] 2.8725 [2.000] 3.0004 [2.000] 3.2098 [2.000] 4.1822 [2.000] +[kpt 3 0 3] 5.5967 [2.000] 7.7695 [0.000] 8.5495 [0.000] 8.5495 [0.000] 9.3138 [0.000] +[kpt 3 0 4] 9.3138 [0.000] 9.9032 [0.000] 9.9151 [0.000] 10.0707 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 0 0] -6.4441 [2.000] -6.4440 [2.000] -4.2823 [2.000] -4.2823 [2.000] -1.5457 [2.000] -[kpt 4 0 1] -1.5457 [2.000] 1.1465 [2.000] 1.1466 [2.000] 1.2484 [2.000] 1.2484 [2.000] -[kpt 4 0 2] 2.9610 [2.000] 2.9611 [2.000] 3.0764 [2.000] 3.0764 [2.000] 4.3651 [2.000] -[kpt 4 0 3] 4.3652 [2.000] 9.1096 [0.000] 9.1097 [0.000] 9.5616 [0.000] 9.5616 [0.000] -[kpt 4 0 4] 10.8483 [0.000] 10.8543 [0.000] 11.3895 [0.000] 11.3895 [0.000] +[kpt 4 0 0] -6.4353 [2.000] -6.4334 [2.000] -4.2790 [2.000] -4.2765 [2.000] -1.5446 [2.000] +[kpt 4 0 1] -1.5419 [2.000] 1.1468 [2.000] 1.1468 [2.000] 1.2482 [2.000] 1.2484 [2.000] +[kpt 4 0 2] 2.9608 [2.000] 2.9610 [2.000] 3.0762 [2.000] 3.0766 [2.000] 4.3649 [2.000] +[kpt 4 0 3] 4.3653 [2.000] 9.1090 [0.000] 9.1091 [0.000] 9.5610 [0.000] 9.5610 [0.000] +[kpt 4 0 4] 10.8280 [0.000] 10.8423 [0.000] 10.9621 [0.000] 11.3890 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 0 0] -5.5776 [2.000] -5.5776 [2.000] -5.5776 [2.000] -5.5775 [2.000] -0.2513 [2.000] -[kpt 5 0 1] -0.2513 [2.000] -0.2512 [2.000] -0.2512 [2.000] 1.7951 [2.000] 1.7951 [2.000] -[kpt 5 0 2] 1.7951 [2.000] 1.7951 [2.000] 4.4510 [2.000] 4.4510 [2.000] 4.4510 [2.000] -[kpt 5 0 3] 4.4511 [2.000] 9.1699 [0.000] 9.1700 [0.000] 9.1701 [0.000] 9.1701 [0.000] -[kpt 5 0 4] 11.7512 [0.000] 11.7512 [0.000] 11.7512 [0.000] 11.7513 [0.000] +[kpt 5 0 0] -5.5732 [2.000] -5.5702 [2.000] -5.5700 [2.000] -5.5694 [2.000] -0.2509 [2.000] +[kpt 5 0 1] -0.2509 [2.000] -0.2507 [2.000] -0.2487 [2.000] 1.7949 [2.000] 1.7951 [2.000] +[kpt 5 0 2] 1.7951 [2.000] 1.7951 [2.000] 4.4509 [2.000] 4.4509 [2.000] 4.4512 [2.000] +[kpt 5 0 3] 4.4512 [2.000] 9.1692 [0.000] 9.1693 [0.000] 9.1694 [0.000] 9.1694 [0.000] +[kpt 5 0 4] 11.7505 [0.000] 11.7506 [0.000] 11.7506 [0.000] 11.7506 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 0 0] -7.0915 [2.000] -4.7625 [2.000] -4.7625 [2.000] -4.7625 [2.000] -1.3129 [2.000] -[kpt 6 0 1] -1.3129 [2.000] -1.3129 [2.000] 1.5801 [2.000] 2.0350 [2.000] 2.0350 [2.000] -[kpt 6 0 2] 2.0350 [2.000] 3.4632 [2.000] 3.4632 [2.000] 3.4632 [2.000] 5.0920 [2.000] -[kpt 6 0 3] 5.0920 [2.000] 8.1162 [0.000] 8.1162 [0.000] 8.1162 [0.000] 8.8116 [0.000] -[kpt 6 0 4] 10.2891 [0.000] 10.2891 [0.000] 11.2552 [0.000] 11.2552 [0.000] +[kpt 6 0 0] -7.0787 [2.000] -4.7565 [2.000] -4.7564 [2.000] -4.7563 [2.000] -1.3118 [2.000] +[kpt 6 0 1] -1.3117 [2.000] -1.3107 [2.000] 1.5802 [2.000] 2.0351 [2.000] 2.0351 [2.000] +[kpt 6 0 2] 2.0352 [2.000] 3.4632 [2.000] 3.4633 [2.000] 3.4633 [2.000] 5.0918 [2.000] +[kpt 6 0 3] 5.0920 [2.000] 8.1155 [0.000] 8.1155 [0.000] 8.1155 [0.000] 8.8109 [0.000] +[kpt 6 0 4] 10.2884 [0.000] 10.2884 [0.000] 11.2545 [0.000] 11.2545 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 0 0] -6.1690 [2.000] -6.1688 [2.000] -4.5856 [2.000] -4.5856 [2.000] -1.7795 [2.000] -[kpt 7 0 1] -1.7795 [2.000] -0.0050 [2.000] -0.0049 [2.000] 2.1310 [2.000] 2.1310 [2.000] -[kpt 7 0 2] 3.5416 [2.000] 3.5416 [2.000] 3.9526 [2.000] 3.9526 [2.000] 4.1686 [2.000] -[kpt 7 0 3] 4.1687 [2.000] 8.9277 [0.000] 8.9278 [0.000] 9.8113 [0.000] 9.8113 [0.000] -[kpt 7 0 4] 9.8565 [0.000] 9.8565 [0.000] 10.4874 [0.000] 10.4874 [0.000] +[kpt 7 0 0] -6.1607 [2.000] -6.1591 [2.000] -4.5809 [2.000] -4.5799 [2.000] -1.7784 [2.000] +[kpt 7 0 1] -1.7770 [2.000] -0.0046 [2.000] -0.0046 [2.000] 2.1310 [2.000] 2.1310 [2.000] +[kpt 7 0 2] 3.5415 [2.000] 3.5416 [2.000] 3.9523 [2.000] 3.9528 [2.000] 4.1686 [2.000] +[kpt 7 0 3] 4.1686 [2.000] 8.9270 [0.000] 8.9271 [0.000] 9.8108 [0.000] 9.8108 [0.000] +[kpt 7 0 4] 9.8558 [0.000] 9.8559 [0.000] 10.4867 [0.000] 10.4868 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 0 0] -5.4247 [2.000] -5.4247 [2.000] -5.4246 [2.000] -5.4245 [2.000] -1.2866 [2.000] -[kpt 8 0 1] -1.2865 [2.000] -1.2865 [2.000] -1.2865 [2.000] 3.2409 [2.000] 3.2409 [2.000] -[kpt 8 0 2] 3.2409 [2.000] 3.2409 [2.000] 4.5158 [2.000] 4.5158 [2.000] 4.5159 [2.000] -[kpt 8 0 3] 4.5159 [2.000] 9.1146 [0.000] 9.1149 [0.000] 9.1149 [0.000] 9.1150 [0.000] -[kpt 8 0 4] 10.6703 [0.000] 10.6704 [0.000] 10.6706 [0.000] 10.6706 [0.000] +[kpt 8 0 0] -5.4201 [2.000] -5.4175 [2.000] -5.4173 [2.000] -5.4172 [2.000] -1.2862 [2.000] +[kpt 8 0 1] -1.2861 [2.000] -1.2858 [2.000] -1.2843 [2.000] 3.2408 [2.000] 3.2408 [2.000] +[kpt 8 0 2] 3.2408 [2.000] 3.2410 [2.000] 4.5156 [2.000] 4.5157 [2.000] 4.5159 [2.000] +[kpt 8 0 3] 4.5159 [2.000] 9.1140 [0.000] 9.1142 [0.000] 9.1142 [0.000] 9.1145 [0.000] +[kpt 8 0 4] 10.6663 [0.000] 10.6669 [0.000] 10.6700 [0.000] 10.6700 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 0 0] -5.2401 [2.000] -5.2401 [2.000] -5.2401 [2.000] -5.2399 [2.000] -1.9762 [2.000] -[kpt 9 0 1] -1.9762 [2.000] -1.9762 [2.000] -1.9762 [2.000] 4.5849 [2.000] 4.5849 [2.000] -[kpt 9 0 2] 4.5849 [2.000] 4.5849 [2.000] 4.5849 [2.000] 4.5849 [2.000] 4.5849 [2.000] -[kpt 9 0 3] 4.5849 [2.000] 8.2893 [0.000] 8.2896 [0.000] 8.2896 [0.000] 8.2897 [0.000] -[kpt 9 0 4] 10.0789 [0.000] 10.0789 [0.000] 10.0789 [0.000] 10.0789 [0.000] +[kpt 9 0 0] -5.2347 [2.000] -5.2346 [2.000] -5.2339 [2.000] -5.2337 [2.000] -1.9756 [2.000] +[kpt 9 0 1] -1.9755 [2.000] -1.9746 [2.000] -1.9745 [2.000] 4.5846 [2.000] 4.5847 [2.000] +[kpt 9 0 2] 4.5847 [2.000] 4.5848 [2.000] 4.5848 [2.000] 4.5849 [2.000] 4.5849 [2.000] +[kpt 9 0 3] 4.5849 [2.000] 8.2885 [0.000] 8.2888 [0.000] 8.2888 [0.000] 8.2889 [0.000] +[kpt 9 0 4] 10.0783 [0.000] 10.0783 [0.000] 10.0783 [0.000] 10.0783 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.44 scf time: 38.32 secs RMS[dV]: 3.01e-06 ] + quench: [md: 0/100 scf: 0/100 step time: 0.80 scf time: 42.88 secs RMS[dV]: ******** ] -average potential = 5.96e-17 +average potential = -1.03e-16 -Diagonalization using lapack for step=1 count=146 +Diagonalization using lapack for step=1 count=136 -Diagonalization using lapack for step=1 count=147 +Diagonalization using lapack for step=1 count=137 -Diagonalization using lapack for step=1 count=148 +Diagonalization using lapack for step=1 count=138 -Diagonalization using lapack for step=1 count=149 +Diagonalization using lapack for step=1 count=139 -Diagonalization using lapack for step=1 count=150 +Diagonalization using lapack for step=1 count=140 -FERMI ENERGY = 5.91811552 eV -@@ EIGENVALUE SUM = 0.195591 Ha +FERMI ENERGY = 5.91837715 eV +@@ EIGENVALUE SUM = 0.198178 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.225867 Ha -@@ VXC = -10.474504 Ha -@@ EXC = -7.986885 Ha -@@ FOCK = -1.761880 Ha -@@ TOTAL ENERGY = -31.580293 Ha -@@ estimated error = 6.19e-08 Ha +@@ ELECTROSTATIC = -2.224976 Ha +@@ VXC = -10.474032 Ha +@@ EXC = -7.986567 Ha +@@ FOCK = -1.767875 Ha +@@ TOTAL ENERGY = -31.570975 Ha +@@ estimated error = 1.77e-07 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 0.42 scf time: 38.74 secs RMS[dV]: 2.42e-05 ] + quench: [md: 0/100 scf: 1/100 step time: 0.61 scf time: 43.49 secs RMS[dV]: 4.42e-05 ] -average potential = 3.62e-16 +average potential = -5.37e-16 -Diagonalization using lapack for step=2 count=151 +Diagonalization using lapack for step=2 count=141 -Diagonalization using lapack for step=2 count=152 +Diagonalization using lapack for step=2 count=142 -Diagonalization using lapack for step=2 count=153 +Diagonalization using lapack for step=2 count=143 -Diagonalization using lapack for step=2 count=154 +Diagonalization using lapack for step=2 count=144 -Diagonalization using lapack for step=2 count=155 +Diagonalization using lapack for step=2 count=145 -FERMI ENERGY = 5.91828961 eV -@@ EIGENVALUE SUM = 0.195749 Ha +FERMI ENERGY = 5.91875238 eV +@@ EIGENVALUE SUM = 0.198498 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226067 Ha -@@ VXC = -10.474612 Ha -@@ EXC = -7.986956 Ha -@@ FOCK = -1.761880 Ha -@@ TOTAL ENERGY = -31.580299 Ha -@@ estimated error = 2.49e-08 Ha +@@ ELECTROSTATIC = -2.225466 Ha +@@ VXC = -10.474298 Ha +@@ EXC = -7.986745 Ha +@@ FOCK = -1.767875 Ha +@@ TOTAL ENERGY = -31.571056 Ha +@@ estimated error = 1.34e-07 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 2/100 step time: 0.45 scf time: 39.19 secs RMS[dV]: 1.46e-05 ] + quench: [md: 0/100 scf: 2/100 step time: 0.67 scf time: 44.16 secs RMS[dV]: 3.75e-05 ] + + +average potential = -8.10e-16 + +Diagonalization using lapack for step=3 count=146 + + +Diagonalization using lapack for step=3 count=147 + + +Diagonalization using lapack for step=3 count=148 + + +Diagonalization using lapack for step=3 count=149 + + +Diagonalization using lapack for step=3 count=150 + + +FERMI ENERGY = 5.91896889 eV +@@ EIGENVALUE SUM = 0.198685 Ha +@@ ION_ION = -33.799517 Ha +@@ ELECTROSTATIC = -2.225747 Ha +@@ VXC = -10.474452 Ha +@@ EXC = -7.986847 Ha +@@ FOCK = -1.767875 Ha +@@ TOTAL ENERGY = -31.571100 Ha +@@ estimated error = 4.51e-08 Ha +Charge density mixing: Linear with a constant of 0.50 + quench: [md: 0/100 scf: 3/100 step time: 0.71 scf time: 44.87 secs RMS[dV]: 2.17e-05 ] + + +average potential = 0.00e+00 + +Diagonalization using lapack for step=4 count=151 + + +Diagonalization using lapack for step=4 count=152 + + +Diagonalization using lapack for step=4 count=153 + +Diagonalization using lapack for step=4 count=154 - Finished EXX inner loop in 3 scf steps, exx step time = 6.85, vexx_rms = 2.12e-06, total energy = -31.580299 Ha + +Diagonalization using lapack for step=4 count=155 + + +FERMI ENERGY = 5.91907368 eV +@@ EIGENVALUE SUM = 0.198776 Ha +@@ ION_ION = -33.799517 Ha +@@ ELECTROSTATIC = -2.225884 Ha +@@ VXC = -10.474528 Ha +@@ EXC = -7.986898 Ha +@@ FOCK = -1.767875 Ha +@@ TOTAL ENERGY = -31.571121 Ha +@@ estimated error = 1.12e-08 Ha +Charge density mixing: Linear with a constant of 0.50 + quench: [md: 0/100 scf: 4/100 step time: 0.72 scf time: 45.59 secs RMS[dV]: 1.08e-05 ] + + + Finished EXX inner loop in 5 scf steps, exx step time = 7.74, vexx_rms = 2.10e-05, total energy = -31.571121 Ha Diagonalization using lapack for step=0 count=156 @@ -2413,136 +2544,136 @@ Diagonalization using lapack for step=0 count=159 Diagonalization using lapack for step=0 count=160 -FERMI ENERGY = 5.91800278 eV -@@ EIGENVALUE SUM = 0.195702 Ha +FERMI ENERGY = 5.91808861 eV +@@ EIGENVALUE SUM = 0.196364 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226171 Ha -@@ VXC = -10.474670 Ha -@@ EXC = -7.986994 Ha -@@ FOCK = -1.762187 Ha -@@ TOTAL ENERGY = -31.580124 Ha +@@ ELECTROSTATIC = -2.225946 Ha +@@ VXC = -10.474563 Ha +@@ EXC = -7.986922 Ha +@@ FOCK = -1.763578 Ha +@@ TOTAL ENERGY = -31.577880 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 8 files = 3.5 Mb -WriteData: writing took 0.0 seconds, writing speed 909.466 Mbps -WriteRestart: writing took 0.0 seconds +WriteData: writing took 0.0 seconds, writing speed 1070.508 Mbps +WriteRestart: writing took 0.1 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -8.0722 [2.000] -3.0353 [2.000] -3.0353 [2.000] -3.0353 [2.000] -3.0353 [2.000] -[kpt 0 0 1] -3.0353 [2.000] -3.0353 [2.000] 2.7205 [2.000] 2.7205 [2.000] 2.7205 [2.000] -[kpt 0 0 2] 2.7205 [2.000] 2.7205 [2.000] 2.7205 [2.000] 5.9180 [2.000] 5.9180 [2.000] -[kpt 0 0 3] 5.9180 [2.000] 7.2236 [0.000] 7.2236 [0.000] 7.2236 [0.000] 7.2236 [0.000] -[kpt 0 0 4] 7.2236 [0.000] 7.2236 [0.000] 9.2792 [0.000] 9.2792 [0.000] +[kpt 0 0 0] -8.0673 [2.000] -3.0348 [2.000] -3.0345 [2.000] -3.0344 [2.000] -3.0344 [2.000] +[kpt 0 0 1] -3.0344 [2.000] -3.0336 [2.000] 2.7205 [2.000] 2.7205 [2.000] 2.7205 [2.000] +[kpt 0 0 2] 2.7206 [2.000] 2.7206 [2.000] 2.7206 [2.000] 5.9180 [2.000] 5.9181 [2.000] +[kpt 0 0 3] 5.9181 [2.000] 7.2235 [0.000] 7.2235 [0.000] 7.2235 [0.000] 7.2235 [0.000] +[kpt 0 0 4] 7.2235 [0.000] 9.2754 [0.000] 9.2791 [0.000] 9.2791 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 0 0] -7.7365 [2.000] -5.1466 [2.000] -2.9463 [2.000] -2.9463 [2.000] -2.9463 [2.000] -[kpt 1 0 1] -2.9463 [2.000] -0.5632 [2.000] 2.1348 [2.000] 2.1348 [2.000] 2.1348 [2.000] -[kpt 1 0 2] 2.1348 [2.000] 3.0070 [2.000] 3.0070 [2.000] 4.5313 [2.000] 5.0594 [2.000] -[kpt 1 0 3] 5.0594 [2.000] 7.1255 [0.000] 8.5724 [0.000] 8.5724 [0.000] 8.5724 [0.000] -[kpt 1 0 4] 8.5724 [0.000] 8.6705 [0.000] 10.4996 [0.000] 10.4996 [0.000] +[kpt 1 0 0] -7.7320 [2.000] -5.1450 [2.000] -2.9458 [2.000] -2.9456 [2.000] -2.9453 [2.000] +[kpt 1 0 1] -2.9447 [2.000] -0.5628 [2.000] 2.1348 [2.000] 2.1348 [2.000] 2.1348 [2.000] +[kpt 1 0 2] 2.1348 [2.000] 3.0070 [2.000] 3.0071 [2.000] 4.5314 [2.000] 5.0594 [2.000] +[kpt 1 0 3] 5.0594 [2.000] 7.1253 [0.000] 8.5723 [0.000] 8.5723 [0.000] 8.5723 [0.000] +[kpt 1 0 4] 8.5723 [0.000] 8.6703 [0.000] 10.4995 [0.000] 10.4995 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 0 0] -6.7449 [2.000] -6.7447 [2.000] -2.8489 [2.000] -2.8489 [2.000] -2.8489 [2.000] -[kpt 2 0 1] -2.8489 [2.000] 1.6644 [2.000] 1.6644 [2.000] 1.6644 [2.000] 1.6644 [2.000] -[kpt 2 0 2] 2.0546 [2.000] 2.0547 [2.000] 3.8359 [2.000] 3.8359 [2.000] 3.8359 [2.000] -[kpt 2 0 3] 3.8359 [2.000] 7.6970 [0.000] 7.6971 [0.000] 9.8800 [0.000] 9.8800 [0.000] -[kpt 2 0 4] 11.8242 [0.000] 11.8244 [0.000] 11.8356 [0.000] 11.8385 [0.000] +[kpt 2 0 0] -6.7424 [2.000] -6.7414 [2.000] -2.8484 [2.000] -2.8483 [2.000] -2.8479 [2.000] +[kpt 2 0 1] -2.8476 [2.000] 1.6643 [2.000] 1.6643 [2.000] 1.6644 [2.000] 1.6644 [2.000] +[kpt 2 0 2] 2.0546 [2.000] 2.0548 [2.000] 3.8359 [2.000] 3.8359 [2.000] 3.8359 [2.000] +[kpt 2 0 3] 3.8359 [2.000] 7.6969 [0.000] 7.6970 [0.000] 9.8799 [0.000] 9.8799 [0.000] +[kpt 2 0 4] 11.0077 [0.000] 11.0077 [0.000] 11.0077 [0.000] 11.0077 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 0 0] -7.4083 [2.000] -4.9087 [2.000] -4.9087 [2.000] -3.5456 [2.000] -2.3275 [2.000] -[kpt 3 0 1] -0.8275 [2.000] -0.8275 [2.000] 1.1591 [2.000] 2.2100 [2.000] 2.2100 [2.000] +[kpt 3 0 0] -7.4043 [2.000] -4.9071 [2.000] -4.9070 [2.000] -3.5449 [2.000] -2.3262 [2.000] +[kpt 3 0 1] -0.8272 [2.000] -0.8272 [2.000] 1.1590 [2.000] 2.2100 [2.000] 2.2100 [2.000] [kpt 3 0 2] 2.8726 [2.000] 2.8726 [2.000] 3.0006 [2.000] 3.2101 [2.000] 4.1826 [2.000] -[kpt 3 0 3] 5.5970 [2.000] 7.7706 [0.000] 8.5505 [0.000] 8.5505 [0.000] 9.3147 [0.000] -[kpt 3 0 4] 9.3147 [0.000] 9.9044 [0.000] 9.9163 [0.000] 10.0714 [0.000] +[kpt 3 0 3] 5.5970 [2.000] 7.7705 [0.000] 8.5504 [0.000] 8.5504 [0.000] 9.3146 [0.000] +[kpt 3 0 4] 9.3146 [0.000] 9.9043 [0.000] 9.9162 [0.000] 10.0714 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 0 0] -6.4437 [2.000] -6.4435 [2.000] -4.2819 [2.000] -4.2819 [2.000] -1.5453 [2.000] -[kpt 4 0 1] -1.5453 [2.000] 1.1468 [2.000] 1.1469 [2.000] 1.2487 [2.000] 1.2487 [2.000] -[kpt 4 0 2] 2.9613 [2.000] 2.9613 [2.000] 3.0766 [2.000] 3.0766 [2.000] 4.3653 [2.000] -[kpt 4 0 3] 4.3653 [2.000] 9.1099 [0.000] 9.1100 [0.000] 9.5619 [0.000] 9.5619 [0.000] -[kpt 4 0 4] 10.8481 [0.000] 10.8539 [0.000] 11.3897 [0.000] 11.3898 [0.000] +[kpt 4 0 0] -6.4413 [2.000] -6.4406 [2.000] -4.2812 [2.000] -4.2804 [2.000] -1.5451 [2.000] +[kpt 4 0 1] -1.5443 [2.000] 1.1469 [2.000] 1.1470 [2.000] 1.2486 [2.000] 1.2486 [2.000] +[kpt 4 0 2] 2.9613 [2.000] 2.9613 [2.000] 3.0766 [2.000] 3.0767 [2.000] 4.3653 [2.000] +[kpt 4 0 3] 4.3654 [2.000] 9.1098 [0.000] 9.1099 [0.000] 9.5618 [0.000] 9.5618 [0.000] +[kpt 4 0 4] 10.8290 [0.000] 10.8426 [0.000] 10.9629 [0.000] 11.3898 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 0 0] -5.5772 [2.000] -5.5772 [2.000] -5.5772 [2.000] -5.5770 [2.000] -0.2509 [2.000] -[kpt 5 0 1] -0.2509 [2.000] -0.2509 [2.000] -0.2509 [2.000] 1.7954 [2.000] 1.7954 [2.000] -[kpt 5 0 2] 1.7954 [2.000] 1.7954 [2.000] 4.4513 [2.000] 4.4513 [2.000] 4.4513 [2.000] -[kpt 5 0 3] 4.4513 [2.000] 9.1703 [0.000] 9.1703 [0.000] 9.1705 [0.000] 9.1705 [0.000] -[kpt 5 0 4] 11.7516 [0.000] 11.7516 [0.000] 11.7516 [0.000] 11.7517 [0.000] +[kpt 5 0 0] -5.5762 [2.000] -5.5753 [2.000] -5.5752 [2.000] -5.5749 [2.000] -0.2508 [2.000] +[kpt 5 0 1] -0.2508 [2.000] -0.2508 [2.000] -0.2503 [2.000] 1.7953 [2.000] 1.7953 [2.000] +[kpt 5 0 2] 1.7953 [2.000] 1.7954 [2.000] 4.4512 [2.000] 4.4513 [2.000] 4.4513 [2.000] +[kpt 5 0 3] 4.4513 [2.000] 9.1702 [0.000] 9.1702 [0.000] 9.1704 [0.000] 9.1704 [0.000] +[kpt 5 0 4] 11.7515 [0.000] 11.7516 [0.000] 11.7516 [0.000] 11.7516 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 0 0] -7.0910 [2.000] -4.7621 [2.000] -4.7621 [2.000] -4.7621 [2.000] -1.3125 [2.000] -[kpt 6 0 1] -1.3125 [2.000] -1.3125 [2.000] 1.5804 [2.000] 2.0352 [2.000] 2.0352 [2.000] -[kpt 6 0 2] 2.0352 [2.000] 3.4635 [2.000] 3.4635 [2.000] 3.4635 [2.000] 5.0922 [2.000] -[kpt 6 0 3] 5.0922 [2.000] 8.1166 [0.000] 8.1166 [0.000] 8.1166 [0.000] 8.8121 [0.000] -[kpt 6 0 4] 10.2895 [0.000] 10.2895 [0.000] 11.2553 [0.000] 11.2553 [0.000] +[kpt 6 0 0] -7.0873 [2.000] -4.7605 [2.000] -4.7605 [2.000] -4.7605 [2.000] -1.3123 [2.000] +[kpt 6 0 1] -1.3123 [2.000] -1.3120 [2.000] 1.5804 [2.000] 2.0353 [2.000] 2.0353 [2.000] +[kpt 6 0 2] 2.0353 [2.000] 3.4635 [2.000] 3.4635 [2.000] 3.4635 [2.000] 5.0922 [2.000] +[kpt 6 0 3] 5.0922 [2.000] 8.1165 [0.000] 8.1165 [0.000] 8.1165 [0.000] 8.8120 [0.000] +[kpt 6 0 4] 10.2894 [0.000] 10.2894 [0.000] 11.2551 [0.000] 11.2551 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 0 0] -6.1686 [2.000] -6.1684 [2.000] -4.5852 [2.000] -4.5852 [2.000] -1.7791 [2.000] -[kpt 7 0 1] -1.7791 [2.000] -0.0046 [2.000] -0.0046 [2.000] 2.1312 [2.000] 2.1312 [2.000] +[kpt 7 0 0] -6.1664 [2.000] -6.1657 [2.000] -4.5840 [2.000] -4.5837 [2.000] -1.7789 [2.000] +[kpt 7 0 1] -1.7785 [2.000] -0.0046 [2.000] -0.0046 [2.000] 2.1312 [2.000] 2.1312 [2.000] [kpt 7 0 2] 3.5418 [2.000] 3.5418 [2.000] 3.9528 [2.000] 3.9529 [2.000] 4.1688 [2.000] -[kpt 7 0 3] 4.1689 [2.000] 8.9280 [0.000] 8.9281 [0.000] 9.8116 [0.000] 9.8116 [0.000] -[kpt 7 0 4] 9.8569 [0.000] 9.8569 [0.000] 10.4878 [0.000] 10.4878 [0.000] +[kpt 7 0 3] 4.1689 [2.000] 8.9280 [0.000] 8.9280 [0.000] 9.8116 [0.000] 9.8116 [0.000] +[kpt 7 0 4] 9.8568 [0.000] 9.8569 [0.000] 10.4876 [0.000] 10.4877 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 0 0] -5.4243 [2.000] -5.4243 [2.000] -5.4243 [2.000] -5.4241 [2.000] -1.2862 [2.000] -[kpt 8 0 1] -1.2862 [2.000] -1.2862 [2.000] -1.2862 [2.000] 3.2411 [2.000] 3.2411 [2.000] -[kpt 8 0 2] 3.2411 [2.000] 3.2412 [2.000] 4.5160 [2.000] 4.5160 [2.000] 4.5160 [2.000] -[kpt 8 0 3] 4.5160 [2.000] 9.1150 [0.000] 9.1153 [0.000] 9.1153 [0.000] 9.1153 [0.000] -[kpt 8 0 4] 10.6707 [0.000] 10.6708 [0.000] 10.6710 [0.000] 10.6710 [0.000] +[kpt 8 0 0] -5.4232 [2.000] -5.4224 [2.000] -5.4223 [2.000] -5.4222 [2.000] -1.2862 [2.000] +[kpt 8 0 1] -1.2861 [2.000] -1.2861 [2.000] -1.2857 [2.000] 3.2411 [2.000] 3.2411 [2.000] +[kpt 8 0 2] 3.2411 [2.000] 3.2412 [2.000] 4.5160 [2.000] 4.5160 [2.000] 4.5161 [2.000] +[kpt 8 0 3] 4.5161 [2.000] 9.1150 [0.000] 9.1152 [0.000] 9.1152 [0.000] 9.1153 [0.000] +[kpt 8 0 4] 10.6666 [0.000] 10.6673 [0.000] 10.6709 [0.000] 10.6709 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 0 0] -5.2397 [2.000] -5.2397 [2.000] -5.2397 [2.000] -5.2395 [2.000] -1.9758 [2.000] -[kpt 9 0 1] -1.9758 [2.000] -1.9758 [2.000] -1.9758 [2.000] 4.5850 [2.000] 4.5850 [2.000] -[kpt 9 0 2] 4.5850 [2.000] 4.5850 [2.000] 4.5850 [2.000] 4.5850 [2.000] 4.5850 [2.000] -[kpt 9 0 3] 4.5850 [2.000] 8.2898 [0.000] 8.2901 [0.000] 8.2901 [0.000] 8.2902 [0.000] +[kpt 9 0 0] -5.2384 [2.000] -5.2382 [2.000] -5.2381 [2.000] -5.2381 [2.000] -1.9758 [2.000] +[kpt 9 0 1] -1.9757 [2.000] -1.9755 [2.000] -1.9755 [2.000] 4.5850 [2.000] 4.5850 [2.000] +[kpt 9 0 2] 4.5850 [2.000] 4.5850 [2.000] 4.5850 [2.000] 4.5851 [2.000] 4.5851 [2.000] +[kpt 9 0 3] 4.5851 [2.000] 8.2897 [0.000] 8.2900 [0.000] 8.2900 [0.000] 8.2900 [0.000] [kpt 9 0 4] 10.0792 [0.000] 10.0792 [0.000] 10.0792 [0.000] 10.0792 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.44 scf time: 45.17 secs RMS[dV]: 2.89e-06 ] + quench: [md: 0/100 scf: 0/100 step time: 0.70 scf time: 50.56 secs RMS[dV]: ******** ] -average potential = -5.41e-16 +average potential = 1.11e-16 Diagonalization using lapack for step=1 count=161 @@ -2559,858 +2690,1004 @@ Diagonalization using lapack for step=1 count=164 Diagonalization using lapack for step=1 count=165 -FERMI ENERGY = 5.91810662 eV -@@ EIGENVALUE SUM = 0.195791 Ha +FERMI ENERGY = 5.91820647 eV +@@ EIGENVALUE SUM = 0.196457 Ha +@@ ION_ION = -33.799517 Ha +@@ ELECTROSTATIC = -2.226102 Ha +@@ VXC = -10.474641 Ha +@@ EXC = -7.986974 Ha +@@ FOCK = -1.763578 Ha +@@ TOTAL ENERGY = -31.577918 Ha +@@ estimated error = 1.41e-08 Ha +Charge density mixing: Linear with a constant of 0.50 + quench: [md: 0/100 scf: 1/100 step time: 0.78 scf time: 51.35 secs RMS[dV]: 1.24e-05 ] + + + Finished EXX inner loop in 2 scf steps, exx step time = 5.76, vexx_rms = 5.56e-06, total energy = -31.577918 Ha + +Diagonalization using lapack for step=0 count=166 + + +Diagonalization using lapack for step=0 count=167 + + +Diagonalization using lapack for step=0 count=168 + + +Diagonalization using lapack for step=0 count=169 + + +Diagonalization using lapack for step=0 count=170 + + +FERMI ENERGY = 5.91804651 eV +@@ EIGENVALUE SUM = 0.195931 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226285 Ha -@@ VXC = -10.474731 Ha -@@ EXC = -7.987035 Ha -@@ FOCK = -1.762187 Ha -@@ TOTAL ENERGY = -31.580128 Ha -@@ estimated error = 7.97e-09 Ha +@@ ELECTROSTATIC = -2.226230 Ha +@@ VXC = -10.474711 Ha +@@ EXC = -7.987020 Ha +@@ FOCK = -1.762604 Ha +@@ TOTAL ENERGY = -31.579522 Ha +@@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 0.43 scf time: 45.61 secs RMS[dV]: 8.32e-06 ] +WriteRestart: Restart file Waves/wave.out opened... +WriteData: total size of each of the 8 files = 3.5 Mb +WriteData: writing took 0.0 seconds, writing speed 1007.311 Mbps +WriteRestart: writing took 0.0 seconds + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 + +[kpt 0 0 0] -8.0706 [2.000] -3.0351 [2.000] -3.0350 [2.000] -3.0350 [2.000] -3.0350 [2.000] +[kpt 0 0 1] -3.0350 [2.000] -3.0348 [2.000] 2.7206 [2.000] 2.7206 [2.000] 2.7206 [2.000] +[kpt 0 0 2] 2.7206 [2.000] 2.7206 [2.000] 2.7206 [2.000] 5.9180 [2.000] 5.9180 [2.000] +[kpt 0 0 3] 5.9180 [2.000] 7.2237 [0.000] 7.2237 [0.000] 7.2237 [0.000] 7.2237 [0.000] +[kpt 0 0 4] 7.2237 [0.000] 9.2733 [0.000] 9.2793 [0.000] 9.2793 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 + +[kpt 1 0 0] -7.7350 [2.000] -5.1461 [2.000] -2.9461 [2.000] -2.9461 [2.000] -2.9460 [2.000] +[kpt 1 0 1] -2.9458 [2.000] -0.5631 [2.000] 2.1348 [2.000] 2.1348 [2.000] 2.1348 [2.000] +[kpt 1 0 2] 2.1348 [2.000] 3.0071 [2.000] 3.0071 [2.000] 4.5314 [2.000] 5.0594 [2.000] +[kpt 1 0 3] 5.0594 [2.000] 7.1256 [0.000] 8.5725 [0.000] 8.5725 [0.000] 8.5725 [0.000] +[kpt 1 0 4] 8.5725 [0.000] 8.6705 [0.000] 10.4997 [0.000] 10.4997 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 + +[kpt 2 0 0] -6.7441 [2.000] -6.7437 [2.000] -2.8487 [2.000] -2.8487 [2.000] -2.8486 [2.000] +[kpt 2 0 1] -2.8485 [2.000] 1.6644 [2.000] 1.6644 [2.000] 1.6644 [2.000] 1.6644 [2.000] +[kpt 2 0 2] 2.0546 [2.000] 2.0548 [2.000] 3.8359 [2.000] 3.8359 [2.000] 3.8360 [2.000] +[kpt 2 0 3] 3.8360 [2.000] 7.6971 [0.000] 7.6972 [0.000] 9.8801 [0.000] 9.8801 [0.000] +[kpt 2 0 4] 11.0078 [0.000] 11.0078 [0.000] 11.0078 [0.000] 11.0078 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 +[kpt 3 0 0] -7.4071 [2.000] -4.9082 [2.000] -4.9082 [2.000] -3.5454 [2.000] -2.3271 [2.000] +[kpt 3 0 1] -0.8273 [2.000] -0.8273 [2.000] 1.1591 [2.000] 2.2100 [2.000] 2.2100 [2.000] +[kpt 3 0 2] 2.8726 [2.000] 2.8726 [2.000] 3.0007 [2.000] 3.2101 [2.000] 4.1827 [2.000] +[kpt 3 0 3] 5.5970 [2.000] 7.7707 [0.000] 8.5506 [0.000] 8.5506 [0.000] 9.3148 [0.000] +[kpt 3 0 4] 9.3148 [0.000] 9.9045 [0.000] 9.9164 [0.000] 10.0715 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 + +[kpt 4 0 0] -6.4430 [2.000] -6.4426 [2.000] -4.2817 [2.000] -4.2815 [2.000] -1.5452 [2.000] +[kpt 4 0 1] -1.5450 [2.000] 1.1469 [2.000] 1.1470 [2.000] 1.2487 [2.000] 1.2487 [2.000] +[kpt 4 0 2] 2.9613 [2.000] 2.9613 [2.000] 3.0766 [2.000] 3.0767 [2.000] 4.3653 [2.000] +[kpt 4 0 3] 4.3654 [2.000] 9.1100 [0.000] 9.1101 [0.000] 9.5620 [0.000] 9.5620 [0.000] +[kpt 4 0 4] 10.8292 [0.000] 10.8424 [0.000] 10.9630 [0.000] 11.3899 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 + +[kpt 5 0 0] -5.5769 [2.000] -5.5766 [2.000] -5.5766 [2.000] -5.5764 [2.000] -0.2508 [2.000] +[kpt 5 0 1] -0.2508 [2.000] -0.2508 [2.000] -0.2507 [2.000] 1.7954 [2.000] 1.7954 [2.000] +[kpt 5 0 2] 1.7954 [2.000] 1.7955 [2.000] 4.4513 [2.000] 4.4513 [2.000] 4.4513 [2.000] +[kpt 5 0 3] 4.4513 [2.000] 9.1704 [0.000] 9.1704 [0.000] 9.1706 [0.000] 9.1706 [0.000] +[kpt 5 0 4] 11.7517 [0.000] 11.7518 [0.000] 11.7518 [0.000] 11.7518 [0.000] -average potential = -3.39e-16 -Diagonalization using lapack for step=2 count=166 -Diagonalization using lapack for step=2 count=167 +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 +[kpt 6 0 0] -7.0899 [2.000] -4.7616 [2.000] -4.7616 [2.000] -4.7616 [2.000] -1.3124 [2.000] +[kpt 6 0 1] -1.3124 [2.000] -1.3123 [2.000] 1.5805 [2.000] 2.0353 [2.000] 2.0353 [2.000] +[kpt 6 0 2] 2.0353 [2.000] 3.4635 [2.000] 3.4635 [2.000] 3.4635 [2.000] 5.0922 [2.000] +[kpt 6 0 3] 5.0922 [2.000] 8.1167 [0.000] 8.1167 [0.000] 8.1167 [0.000] 8.8122 [0.000] +[kpt 6 0 4] 10.2896 [0.000] 10.2896 [0.000] 11.2552 [0.000] 11.2552 [0.000] -Diagonalization using lapack for step=2 count=168 -Diagonalization using lapack for step=2 count=169 +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 + +[kpt 7 0 0] -6.1679 [2.000] -6.1676 [2.000] -4.5848 [2.000] -4.5848 [2.000] -1.7790 [2.000] +[kpt 7 0 1] -1.7789 [2.000] -0.0046 [2.000] -0.0046 [2.000] 2.1313 [2.000] 2.1313 [2.000] +[kpt 7 0 2] 3.5418 [2.000] 3.5418 [2.000] 3.9528 [2.000] 3.9529 [2.000] 4.1688 [2.000] +[kpt 7 0 3] 4.1689 [2.000] 8.9281 [0.000] 8.9282 [0.000] 9.8117 [0.000] 9.8117 [0.000] +[kpt 7 0 4] 9.8570 [0.000] 9.8570 [0.000] 10.4878 [0.000] 10.4879 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 + +[kpt 8 0 0] -5.4239 [2.000] -5.4237 [2.000] -5.4237 [2.000] -5.4235 [2.000] -1.2861 [2.000] +[kpt 8 0 1] -1.2861 [2.000] -1.2861 [2.000] -1.2860 [2.000] 3.2412 [2.000] 3.2412 [2.000] +[kpt 8 0 2] 3.2412 [2.000] 3.2412 [2.000] 4.5160 [2.000] 4.5160 [2.000] 4.5161 [2.000] +[kpt 8 0 3] 4.5161 [2.000] 9.1152 [0.000] 9.1154 [0.000] 9.1154 [0.000] 9.1155 [0.000] +[kpt 8 0 4] 10.6665 [0.000] 10.6673 [0.000] 10.6711 [0.000] 10.6711 [0.000] -Diagonalization using lapack for step=2 count=170 -FERMI ENERGY = 5.91815963 eV -@@ EIGENVALUE SUM = 0.195839 Ha + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 + +[kpt 9 0 0] -5.2393 [2.000] -5.2393 [2.000] -5.2392 [2.000] -5.2391 [2.000] -1.9758 [2.000] +[kpt 9 0 1] -1.9758 [2.000] -1.9757 [2.000] -1.9757 [2.000] 4.5850 [2.000] 4.5850 [2.000] +[kpt 9 0 2] 4.5850 [2.000] 4.5850 [2.000] 4.5850 [2.000] 4.5850 [2.000] 4.5850 [2.000] +[kpt 9 0 3] 4.5850 [2.000] 8.2900 [0.000] 8.2903 [0.000] 8.2903 [0.000] 8.2903 [0.000] +[kpt 9 0 4] 10.0794 [0.000] 10.0794 [0.000] 10.0794 [0.000] 10.0794 [0.000] + + + +Total charge in supercell = 32.00000000 + quench: [md: 0/100 scf: 0/100 step time: 0.61 scf time: 56.18 secs RMS[dV]: ******** ] + + +average potential = 3.47e-16 + +Diagonalization using lapack for step=1 count=171 + + +Diagonalization using lapack for step=1 count=172 + + +Diagonalization using lapack for step=1 count=173 + + +Diagonalization using lapack for step=1 count=174 + + +Diagonalization using lapack for step=1 count=175 + + +FERMI ENERGY = 5.91812542 eV +@@ EIGENVALUE SUM = 0.195996 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226348 Ha -@@ VXC = -10.474766 Ha -@@ EXC = -7.987058 Ha -@@ FOCK = -1.762187 Ha -@@ TOTAL ENERGY = -31.580131 Ha -@@ estimated error = 2.76e-09 Ha +@@ ELECTROSTATIC = -2.226333 Ha +@@ VXC = -10.474764 Ha +@@ EXC = -7.987057 Ha +@@ FOCK = -1.762604 Ha +@@ TOTAL ENERGY = -31.579542 Ha +@@ estimated error = 5.96e-09 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 2/100 step time: 0.44 scf time: 46.05 secs RMS[dV]: 4.71e-06 ] + quench: [md: 0/100 scf: 1/100 step time: 0.75 scf time: 56.93 secs RMS[dV]: 7.90e-06 ] - Finished EXX inner loop in 3 scf steps, exx step time = 6.81, vexx_rms = 5.67e-07, total energy = -31.580131 Ha + Finished EXX inner loop in 2 scf steps, exx step time = 5.61, vexx_rms = 1.41e-06, total energy = -31.579542 Ha -Diagonalization using lapack for step=0 count=171 +Diagonalization using lapack for step=0 count=176 -Diagonalization using lapack for step=0 count=172 +Diagonalization using lapack for step=0 count=177 -Diagonalization using lapack for step=0 count=173 +Diagonalization using lapack for step=0 count=178 -Diagonalization using lapack for step=0 count=174 +Diagonalization using lapack for step=0 count=179 -Diagonalization using lapack for step=0 count=175 +Diagonalization using lapack for step=0 count=180 -FERMI ENERGY = 5.91809033 eV -@@ EIGENVALUE SUM = 0.195833 Ha +FERMI ENERGY = 5.91811699 eV +@@ EIGENVALUE SUM = 0.195902 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226380 Ha -@@ VXC = -10.474784 Ha -@@ EXC = -7.987070 Ha -@@ FOCK = -1.762256 Ha -@@ TOTAL ENERGY = -31.580094 Ha +@@ ELECTROSTATIC = -2.226395 Ha +@@ VXC = -10.474799 Ha +@@ EXC = -7.987079 Ha +@@ FOCK = -1.762345 Ha +@@ TOTAL ENERGY = -31.579945 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 8 files = 3.5 Mb -WriteData: writing took 0.0 seconds, writing speed 643.210 Mbps +WriteData: writing took 0.0 seconds, writing speed 1065.200 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -8.0720 [2.000] -3.0352 [2.000] -3.0352 [2.000] -3.0352 [2.000] -3.0352 [2.000] -[kpt 0 0 1] -3.0352 [2.000] -3.0352 [2.000] 2.7206 [2.000] 2.7206 [2.000] 2.7206 [2.000] -[kpt 0 0 2] 2.7206 [2.000] 2.7206 [2.000] 2.7206 [2.000] 5.9181 [2.000] 5.9181 [2.000] -[kpt 0 0 3] 5.9181 [2.000] 7.2237 [0.000] 7.2237 [0.000] 7.2237 [0.000] 7.2237 [0.000] -[kpt 0 0 4] 7.2237 [0.000] 7.2237 [0.000] 9.2793 [0.000] 9.2793 [0.000] +[kpt 0 0 0] -8.0716 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] +[kpt 0 0 1] -3.0351 [2.000] -3.0350 [2.000] 2.7206 [2.000] 2.7206 [2.000] 2.7206 [2.000] +[kpt 0 0 2] 2.7206 [2.000] 2.7206 [2.000] 2.7207 [2.000] 5.9181 [2.000] 5.9181 [2.000] +[kpt 0 0 3] 5.9181 [2.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] +[kpt 0 0 4] 7.2238 [0.000] 9.2696 [0.000] 9.2794 [0.000] 9.2794 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 0 0] -7.7363 [2.000] -5.1465 [2.000] -2.9462 [2.000] -2.9462 [2.000] -2.9462 [2.000] -[kpt 1 0 1] -2.9462 [2.000] -0.5631 [2.000] 2.1349 [2.000] 2.1349 [2.000] 2.1349 [2.000] -[kpt 1 0 2] 2.1349 [2.000] 3.0071 [2.000] 3.0071 [2.000] 4.5314 [2.000] 5.0595 [2.000] -[kpt 1 0 3] 5.0595 [2.000] 7.1256 [0.000] 8.5725 [0.000] 8.5725 [0.000] 8.5725 [0.000] -[kpt 1 0 4] 8.5725 [0.000] 8.6706 [0.000] 10.4997 [0.000] 10.4997 [0.000] +[kpt 1 0 0] -7.7359 [2.000] -5.1463 [2.000] -2.9461 [2.000] -2.9461 [2.000] -2.9461 [2.000] +[kpt 1 0 1] -2.9460 [2.000] -0.5630 [2.000] 2.1349 [2.000] 2.1349 [2.000] 2.1349 [2.000] +[kpt 1 0 2] 2.1349 [2.000] 3.0071 [2.000] 3.0072 [2.000] 4.5314 [2.000] 5.0595 [2.000] +[kpt 1 0 3] 5.0595 [2.000] 7.1256 [0.000] 8.5726 [0.000] 8.5726 [0.000] 8.5726 [0.000] +[kpt 1 0 4] 8.5726 [0.000] 8.6706 [0.000] 10.4998 [0.000] 10.4998 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 0 0] -6.7447 [2.000] -6.7446 [2.000] -2.8488 [2.000] -2.8488 [2.000] -2.8488 [2.000] -[kpt 2 0 1] -2.8488 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] +[kpt 2 0 0] -6.7445 [2.000] -6.7443 [2.000] -2.8487 [2.000] -2.8487 [2.000] -2.8487 [2.000] +[kpt 2 0 1] -2.8486 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] [kpt 2 0 2] 2.0547 [2.000] 2.0548 [2.000] 3.8360 [2.000] 3.8360 [2.000] 3.8360 [2.000] -[kpt 2 0 3] 3.8360 [2.000] 7.6971 [0.000] 7.6972 [0.000] 9.8801 [0.000] 9.8801 [0.000] -[kpt 2 0 4] 11.7735 [0.000] 11.7737 [0.000] 11.7864 [0.000] 11.7900 [0.000] +[kpt 2 0 3] 3.8360 [2.000] 7.6972 [0.000] 7.6973 [0.000] 9.8802 [0.000] 9.8802 [0.000] +[kpt 2 0 4] 11.0079 [0.000] 11.0079 [0.000] 11.0079 [0.000] 11.0079 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 0 0] -7.4082 [2.000] -4.9085 [2.000] -4.9085 [2.000] -3.5455 [2.000] -2.3274 [2.000] -[kpt 3 0 1] -0.8274 [2.000] -0.8274 [2.000] 1.1591 [2.000] 2.2101 [2.000] 2.2101 [2.000] +[kpt 3 0 0] -7.4078 [2.000] -4.9084 [2.000] -4.9084 [2.000] -3.5454 [2.000] -2.3273 [2.000] +[kpt 3 0 1] -0.8273 [2.000] -0.8273 [2.000] 1.1591 [2.000] 2.2101 [2.000] 2.2101 [2.000] [kpt 3 0 2] 2.8727 [2.000] 2.8727 [2.000] 3.0007 [2.000] 3.2102 [2.000] 4.1827 [2.000] -[kpt 3 0 3] 5.5971 [2.000] 7.7707 [0.000] 8.5506 [0.000] 8.5506 [0.000] 9.3148 [0.000] -[kpt 3 0 4] 9.3148 [0.000] 9.9045 [0.000] 9.9164 [0.000] 10.0715 [0.000] +[kpt 3 0 3] 5.5971 [2.000] 7.7708 [0.000] 8.5507 [0.000] 8.5507 [0.000] 9.3149 [0.000] +[kpt 3 0 4] 9.3149 [0.000] 9.9046 [0.000] 9.9165 [0.000] 10.0716 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 0 0] -6.4435 [2.000] -6.4434 [2.000] -4.2818 [2.000] -4.2818 [2.000] -1.5452 [2.000] -[kpt 4 0 1] -1.5452 [2.000] 1.1469 [2.000] 1.1470 [2.000] 1.2488 [2.000] 1.2488 [2.000] +[kpt 4 0 0] -6.4434 [2.000] -6.4431 [2.000] -4.2817 [2.000] -4.2817 [2.000] -1.5451 [2.000] +[kpt 4 0 1] -1.5451 [2.000] 1.1470 [2.000] 1.1470 [2.000] 1.2488 [2.000] 1.2488 [2.000] [kpt 4 0 2] 2.9614 [2.000] 2.9614 [2.000] 3.0767 [2.000] 3.0767 [2.000] 4.3654 [2.000] -[kpt 4 0 3] 4.3654 [2.000] 9.1100 [0.000] 9.1101 [0.000] 9.5620 [0.000] 9.5620 [0.000] -[kpt 4 0 4] 10.8475 [0.000] 10.8532 [0.000] 11.3898 [0.000] 11.3899 [0.000] +[kpt 4 0 3] 4.3654 [2.000] 9.1101 [0.000] 9.1102 [0.000] 9.5621 [0.000] 9.5621 [0.000] +[kpt 4 0 4] 10.8293 [0.000] 10.8422 [0.000] 10.9631 [0.000] 11.3900 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 0 0] -5.5770 [2.000] -5.5770 [2.000] -5.5770 [2.000] -5.5769 [2.000] -0.2508 [2.000] -[kpt 5 0 1] -0.2508 [2.000] -0.2508 [2.000] -0.2508 [2.000] 1.7955 [2.000] 1.7955 [2.000] +[kpt 5 0 0] -5.5770 [2.000] -5.5769 [2.000] -5.5769 [2.000] -5.5767 [2.000] -0.2508 [2.000] +[kpt 5 0 1] -0.2507 [2.000] -0.2507 [2.000] -0.2507 [2.000] 1.7955 [2.000] 1.7955 [2.000] [kpt 5 0 2] 1.7955 [2.000] 1.7955 [2.000] 4.4514 [2.000] 4.4514 [2.000] 4.4514 [2.000] -[kpt 5 0 3] 4.4514 [2.000] 9.1704 [0.000] 9.1705 [0.000] 9.1706 [0.000] 9.1706 [0.000] -[kpt 5 0 4] 11.7517 [0.000] 11.7518 [0.000] 11.7518 [0.000] 11.7518 [0.000] +[kpt 5 0 3] 4.4514 [2.000] 9.1705 [0.000] 9.1705 [0.000] 9.1707 [0.000] 9.1707 [0.000] +[kpt 5 0 4] 11.7518 [0.000] 11.7519 [0.000] 11.7519 [0.000] 11.7519 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 0 0] -7.0909 [2.000] -4.7620 [2.000] -4.7620 [2.000] -4.7620 [2.000] -1.3124 [2.000] -[kpt 6 0 1] -1.3124 [2.000] -1.3124 [2.000] 1.5805 [2.000] 2.0353 [2.000] 2.0353 [2.000] -[kpt 6 0 2] 2.0353 [2.000] 3.4636 [2.000] 3.4636 [2.000] 3.4636 [2.000] 5.0923 [2.000] -[kpt 6 0 3] 5.0923 [2.000] 8.1167 [0.000] 8.1167 [0.000] 8.1167 [0.000] 8.8122 [0.000] -[kpt 6 0 4] 10.2896 [0.000] 10.2896 [0.000] 11.2553 [0.000] 11.2553 [0.000] +[kpt 6 0 0] -7.0905 [2.000] -4.7618 [2.000] -4.7618 [2.000] -4.7618 [2.000] -1.3123 [2.000] +[kpt 6 0 1] -1.3123 [2.000] -1.3123 [2.000] 1.5805 [2.000] 2.0353 [2.000] 2.0354 [2.000] +[kpt 6 0 2] 2.0354 [2.000] 3.4636 [2.000] 3.4636 [2.000] 3.4636 [2.000] 5.0923 [2.000] +[kpt 6 0 3] 5.0923 [2.000] 8.1167 [0.000] 8.1167 [0.000] 8.1167 [0.000] 8.8123 [0.000] +[kpt 6 0 4] 10.2897 [0.000] 10.2897 [0.000] 11.2552 [0.000] 11.2553 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 0 0] -6.1684 [2.000] -6.1683 [2.000] -4.5851 [2.000] -4.5851 [2.000] -1.7790 [2.000] +[kpt 7 0 0] -6.1682 [2.000] -6.1680 [2.000] -4.5850 [2.000] -4.5849 [2.000] -1.7790 [2.000] [kpt 7 0 1] -1.7790 [2.000] -0.0045 [2.000] -0.0045 [2.000] 2.1313 [2.000] 2.1313 [2.000] [kpt 7 0 2] 3.5419 [2.000] 3.5419 [2.000] 3.9529 [2.000] 3.9530 [2.000] 4.1689 [2.000] -[kpt 7 0 3] 4.1689 [2.000] 8.9282 [0.000] 8.9283 [0.000] 9.8117 [0.000] 9.8117 [0.000] -[kpt 7 0 4] 9.8571 [0.000] 9.8571 [0.000] 10.4879 [0.000] 10.4879 [0.000] +[kpt 7 0 3] 4.1689 [2.000] 8.9282 [0.000] 8.9283 [0.000] 9.8118 [0.000] 9.8118 [0.000] +[kpt 7 0 4] 9.8571 [0.000] 9.8571 [0.000] 10.4879 [0.000] 10.4880 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 0 0] -5.4241 [2.000] -5.4241 [2.000] -5.4241 [2.000] -5.4239 [2.000] -1.2861 [2.000] -[kpt 8 0 1] -1.2861 [2.000] -1.2861 [2.000] -1.2861 [2.000] 3.2412 [2.000] 3.2412 [2.000] +[kpt 8 0 0] -5.4240 [2.000] -5.4240 [2.000] -5.4240 [2.000] -5.4238 [2.000] -1.2861 [2.000] +[kpt 8 0 1] -1.2861 [2.000] -1.2861 [2.000] -1.2860 [2.000] 3.2412 [2.000] 3.2412 [2.000] [kpt 8 0 2] 3.2412 [2.000] 3.2413 [2.000] 4.5161 [2.000] 4.5161 [2.000] 4.5161 [2.000] -[kpt 8 0 3] 4.5161 [2.000] 9.1152 [0.000] 9.1154 [0.000] 9.1154 [0.000] 9.1154 [0.000] -[kpt 8 0 4] 10.6708 [0.000] 10.6709 [0.000] 10.6711 [0.000] 10.6711 [0.000] +[kpt 8 0 3] 4.5161 [2.000] 9.1153 [0.000] 9.1155 [0.000] 9.1155 [0.000] 9.1155 [0.000] +[kpt 8 0 4] 10.6663 [0.000] 10.6671 [0.000] 10.6711 [0.000] 10.6712 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 0 0] -5.2396 [2.000] -5.2396 [2.000] -5.2396 [2.000] -5.2394 [2.000] -1.9757 [2.000] +[kpt 9 0 0] -5.2395 [2.000] -5.2395 [2.000] -5.2395 [2.000] -5.2393 [2.000] -1.9757 [2.000] [kpt 9 0 1] -1.9757 [2.000] -1.9757 [2.000] -1.9757 [2.000] 4.5851 [2.000] 4.5851 [2.000] [kpt 9 0 2] 4.5851 [2.000] 4.5851 [2.000] 4.5851 [2.000] 4.5851 [2.000] 4.5851 [2.000] -[kpt 9 0 3] 4.5851 [2.000] 8.2900 [0.000] 8.2903 [0.000] 8.2903 [0.000] 8.2903 [0.000] +[kpt 9 0 3] 4.5851 [2.000] 8.2901 [0.000] 8.2904 [0.000] 8.2904 [0.000] 8.2904 [0.000] [kpt 9 0 4] 10.0794 [0.000] 10.0794 [0.000] 10.0794 [0.000] 10.0794 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.43 scf time: 51.98 secs RMS[dV]: 9.31e-07 ] + quench: [md: 0/100 scf: 0/100 step time: 0.70 scf time: 61.88 secs RMS[dV]: ******** ] -average potential = 7.11e-16 +average potential = -7.11e-16 -Diagonalization using lapack for step=1 count=176 +Diagonalization using lapack for step=1 count=181 -Diagonalization using lapack for step=1 count=177 +Diagonalization using lapack for step=1 count=182 -Diagonalization using lapack for step=1 count=178 +Diagonalization using lapack for step=1 count=183 -Diagonalization using lapack for step=1 count=179 +Diagonalization using lapack for step=1 count=184 -Diagonalization using lapack for step=1 count=180 +Diagonalization using lapack for step=1 count=185 -FERMI ENERGY = 5.91811736 eV -@@ EIGENVALUE SUM = 0.195857 Ha +FERMI ENERGY = 5.91814763 eV +@@ EIGENVALUE SUM = 0.195928 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226411 Ha -@@ VXC = -10.474801 Ha -@@ EXC = -7.987081 Ha -@@ FOCK = -1.762256 Ha -@@ TOTAL ENERGY = -31.580095 Ha -@@ estimated error = 6.48e-10 Ha +@@ ELECTROSTATIC = -2.226435 Ha +@@ VXC = -10.474820 Ha +@@ EXC = -7.987094 Ha +@@ FOCK = -1.762345 Ha +@@ TOTAL ENERGY = -31.579952 Ha +@@ estimated error = 9.36e-10 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 0.45 scf time: 52.43 secs RMS[dV]: 2.29e-06 ] + quench: [md: 0/100 scf: 1/100 step time: 0.60 scf time: 62.48 secs RMS[dV]: 3.11e-06 ] - Finished EXX inner loop in 2 scf steps, exx step time = 6.39, vexx_rms = 1.47e-07, total energy = -31.580095 Ha + Finished EXX inner loop in 2 scf steps, exx step time = 5.57, vexx_rms = 3.47e-07, total energy = -31.579952 Ha -Diagonalization using lapack for step=0 count=181 +Diagonalization using lapack for step=0 count=186 -Diagonalization using lapack for step=0 count=182 +Diagonalization using lapack for step=0 count=187 -Diagonalization using lapack for step=0 count=183 +Diagonalization using lapack for step=0 count=188 -Diagonalization using lapack for step=0 count=184 +Diagonalization using lapack for step=0 count=189 -Diagonalization using lapack for step=0 count=185 +Diagonalization using lapack for step=0 count=190 -FERMI ENERGY = 5.91810773 eV -@@ EIGENVALUE SUM = 0.195863 Ha +FERMI ENERGY = 5.91815369 eV +@@ EIGENVALUE SUM = 0.195917 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226428 Ha -@@ VXC = -10.474811 Ha -@@ EXC = -7.987087 Ha -@@ FOCK = -1.762273 Ha -@@ TOTAL ENERGY = -31.580087 Ha +@@ ELECTROSTATIC = -2.226457 Ha +@@ VXC = -10.474832 Ha +@@ EXC = -7.987102 Ha +@@ FOCK = -1.762289 Ha +@@ TOTAL ENERGY = -31.580037 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 8 files = 3.5 Mb -WriteData: writing took 0.0 seconds, writing speed 979.481 Mbps +WriteData: writing took 0.0 seconds, writing speed 1135.418 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -8.0720 [2.000] -3.0352 [2.000] -3.0352 [2.000] -3.0352 [2.000] -3.0352 [2.000] -[kpt 0 0 1] -3.0352 [2.000] -3.0352 [2.000] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] -[kpt 0 0 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9181 [2.000] 5.9181 [2.000] -[kpt 0 0 3] 5.9181 [2.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] -[kpt 0 0 4] 7.2238 [0.000] 7.2238 [0.000] 9.2794 [0.000] 9.2794 [0.000] +[kpt 0 0 0] -8.0718 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] +[kpt 0 0 1] -3.0351 [2.000] -3.0351 [2.000] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] +[kpt 0 0 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9181 [2.000] 5.9182 [2.000] +[kpt 0 0 3] 5.9182 [2.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] +[kpt 0 0 4] 7.2238 [0.000] 9.2636 [0.000] 9.2794 [0.000] 9.2794 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 0 0] -7.7363 [2.000] -5.1464 [2.000] -2.9461 [2.000] -2.9461 [2.000] -2.9461 [2.000] -[kpt 1 0 1] -2.9461 [2.000] -0.5631 [2.000] 2.1349 [2.000] 2.1349 [2.000] 2.1349 [2.000] -[kpt 1 0 2] 2.1349 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5314 [2.000] 5.0595 [2.000] -[kpt 1 0 3] 5.0595 [2.000] 7.1256 [0.000] 8.5726 [0.000] 8.5726 [0.000] 8.5726 [0.000] -[kpt 1 0 4] 8.5726 [0.000] 8.6706 [0.000] 10.4998 [0.000] 10.4998 [0.000] +[kpt 1 0 0] -7.7361 [2.000] -5.1464 [2.000] -2.9461 [2.000] -2.9461 [2.000] -2.9461 [2.000] +[kpt 1 0 1] -2.9461 [2.000] -0.5630 [2.000] 2.1349 [2.000] 2.1349 [2.000] 2.1349 [2.000] +[kpt 1 0 2] 2.1349 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5315 [2.000] 5.0596 [2.000] +[kpt 1 0 3] 5.0596 [2.000] 7.1257 [0.000] 8.5726 [0.000] 8.5726 [0.000] 8.5726 [0.000] +[kpt 1 0 4] 8.5726 [0.000] 8.6707 [0.000] 10.4998 [0.000] 10.4998 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 0 0] -6.7447 [2.000] -6.7445 [2.000] -2.8487 [2.000] -2.8487 [2.000] -2.8487 [2.000] -[kpt 2 0 1] -2.8487 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] -[kpt 2 0 2] 2.0547 [2.000] 2.0548 [2.000] 3.8360 [2.000] 3.8360 [2.000] 3.8360 [2.000] -[kpt 2 0 3] 3.8360 [2.000] 7.6971 [0.000] 7.6972 [0.000] 9.8801 [0.000] 9.8801 [0.000] -[kpt 2 0 4] 11.7344 [0.000] 11.7346 [0.000] 11.7482 [0.000] 11.7523 [0.000] +[kpt 2 0 0] -6.7446 [2.000] -6.7444 [2.000] -2.8487 [2.000] -2.8487 [2.000] -2.8486 [2.000] +[kpt 2 0 1] -2.8486 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] +[kpt 2 0 2] 2.0548 [2.000] 2.0549 [2.000] 3.8360 [2.000] 3.8360 [2.000] 3.8361 [2.000] +[kpt 2 0 3] 3.8361 [2.000] 7.6972 [0.000] 7.6973 [0.000] 9.8802 [0.000] 9.8802 [0.000] +[kpt 2 0 4] 11.0079 [0.000] 11.0079 [0.000] 11.0079 [0.000] 11.0079 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 0 0] -7.4082 [2.000] -4.9085 [2.000] -4.9085 [2.000] -3.5454 [2.000] -2.3274 [2.000] +[kpt 3 0 0] -7.4080 [2.000] -4.9084 [2.000] -4.9084 [2.000] -3.5454 [2.000] -2.3273 [2.000] [kpt 3 0 1] -0.8273 [2.000] -0.8273 [2.000] 1.1592 [2.000] 2.2101 [2.000] 2.2101 [2.000] -[kpt 3 0 2] 2.8727 [2.000] 2.8727 [2.000] 3.0007 [2.000] 3.2102 [2.000] 4.1828 [2.000] -[kpt 3 0 3] 5.5971 [2.000] 7.7707 [0.000] 8.5507 [0.000] 8.5507 [0.000] 9.3148 [0.000] -[kpt 3 0 4] 9.3148 [0.000] 9.9046 [0.000] 9.9165 [0.000] 10.0716 [0.000] +[kpt 3 0 2] 2.8727 [2.000] 2.8727 [2.000] 3.0008 [2.000] 3.2103 [2.000] 4.1828 [2.000] +[kpt 3 0 3] 5.5971 [2.000] 7.7708 [0.000] 8.5507 [0.000] 8.5507 [0.000] 9.3149 [0.000] +[kpt 3 0 4] 9.3149 [0.000] 9.9046 [0.000] 9.9166 [0.000] 10.0716 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 0 0] -6.4435 [2.000] -6.4434 [2.000] -4.2818 [2.000] -4.2818 [2.000] -1.5452 [2.000] -[kpt 4 0 1] -1.5452 [2.000] 1.1470 [2.000] 1.1470 [2.000] 1.2488 [2.000] 1.2488 [2.000] -[kpt 4 0 2] 2.9614 [2.000] 2.9614 [2.000] 3.0767 [2.000] 3.0767 [2.000] 4.3654 [2.000] -[kpt 4 0 3] 4.3655 [2.000] 9.1101 [0.000] 9.1102 [0.000] 9.5620 [0.000] 9.5620 [0.000] -[kpt 4 0 4] 10.8470 [0.000] 10.8527 [0.000] 11.3898 [0.000] 11.3899 [0.000] +[kpt 4 0 0] -6.4434 [2.000] -6.4433 [2.000] -4.2817 [2.000] -4.2817 [2.000] -1.5451 [2.000] +[kpt 4 0 1] -1.5451 [2.000] 1.1470 [2.000] 1.1471 [2.000] 1.2488 [2.000] 1.2488 [2.000] +[kpt 4 0 2] 2.9614 [2.000] 2.9614 [2.000] 3.0767 [2.000] 3.0768 [2.000] 4.3655 [2.000] +[kpt 4 0 3] 4.3655 [2.000] 9.1101 [0.000] 9.1102 [0.000] 9.5621 [0.000] 9.5621 [0.000] +[kpt 4 0 4] 10.8294 [0.000] 10.8419 [0.000] 10.9631 [0.000] 11.3900 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 0 0] -5.5770 [2.000] -5.5770 [2.000] -5.5770 [2.000] -5.5768 [2.000] -0.2508 [2.000] +[kpt 5 0 0] -5.5770 [2.000] -5.5769 [2.000] -5.5769 [2.000] -5.5768 [2.000] -0.2507 [2.000] [kpt 5 0 1] -0.2507 [2.000] -0.2507 [2.000] -0.2507 [2.000] 1.7955 [2.000] 1.7955 [2.000] [kpt 5 0 2] 1.7955 [2.000] 1.7956 [2.000] 4.4514 [2.000] 4.4514 [2.000] 4.4514 [2.000] -[kpt 5 0 3] 4.4514 [2.000] 9.1705 [0.000] 9.1705 [0.000] 9.1707 [0.000] 9.1707 [0.000] -[kpt 5 0 4] 11.7518 [0.000] 11.7518 [0.000] 11.7518 [0.000] 11.7518 [0.000] +[kpt 5 0 3] 4.4514 [2.000] 9.1706 [0.000] 9.1706 [0.000] 9.1707 [0.000] 9.1707 [0.000] +[kpt 5 0 4] 11.7518 [0.000] 11.7519 [0.000] 11.7519 [0.000] 11.7519 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 0 0] -7.0908 [2.000] -4.7619 [2.000] -4.7619 [2.000] -4.7619 [2.000] -1.3124 [2.000] -[kpt 6 0 1] -1.3124 [2.000] -1.3124 [2.000] 1.5805 [2.000] 2.0354 [2.000] 2.0354 [2.000] +[kpt 6 0 0] -7.0907 [2.000] -4.7618 [2.000] -4.7618 [2.000] -4.7618 [2.000] -1.3123 [2.000] +[kpt 6 0 1] -1.3123 [2.000] -1.3123 [2.000] 1.5806 [2.000] 2.0354 [2.000] 2.0354 [2.000] [kpt 6 0 2] 2.0354 [2.000] 3.4636 [2.000] 3.4636 [2.000] 3.4636 [2.000] 5.0923 [2.000] -[kpt 6 0 3] 5.0923 [2.000] 8.1167 [0.000] 8.1167 [0.000] 8.1167 [0.000] 8.8123 [0.000] -[kpt 6 0 4] 10.2896 [0.000] 10.2896 [0.000] 11.2552 [0.000] 11.2552 [0.000] +[kpt 6 0 3] 5.0923 [2.000] 8.1168 [0.000] 8.1168 [0.000] 8.1168 [0.000] 8.8124 [0.000] +[kpt 6 0 4] 10.2897 [0.000] 10.2897 [0.000] 11.2553 [0.000] 11.2553 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 0 0] -6.1684 [2.000] -6.1682 [2.000] -4.5850 [2.000] -4.5850 [2.000] -1.7790 [2.000] -[kpt 7 0 1] -1.7790 [2.000] -0.0045 [2.000] -0.0045 [2.000] 2.1314 [2.000] 2.1314 [2.000] -[kpt 7 0 2] 3.5419 [2.000] 3.5419 [2.000] 3.9529 [2.000] 3.9530 [2.000] 4.1689 [2.000] -[kpt 7 0 3] 4.1690 [2.000] 8.9282 [0.000] 8.9283 [0.000] 9.8117 [0.000] 9.8117 [0.000] -[kpt 7 0 4] 9.8571 [0.000] 9.8571 [0.000] 10.4879 [0.000] 10.4880 [0.000] +[kpt 7 0 0] -6.1683 [2.000] -6.1681 [2.000] -4.5850 [2.000] -4.5850 [2.000] -1.7789 [2.000] +[kpt 7 0 1] -1.7789 [2.000] -0.0045 [2.000] -0.0044 [2.000] 2.1314 [2.000] 2.1314 [2.000] +[kpt 7 0 2] 3.5419 [2.000] 3.5420 [2.000] 3.9530 [2.000] 3.9530 [2.000] 4.1690 [2.000] +[kpt 7 0 3] 4.1690 [2.000] 8.9283 [0.000] 8.9284 [0.000] 9.8118 [0.000] 9.8118 [0.000] +[kpt 7 0 4] 9.8572 [0.000] 9.8572 [0.000] 10.4879 [0.000] 10.4880 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 0 0] -5.4241 [2.000] -5.4241 [2.000] -5.4241 [2.000] -5.4239 [2.000] -1.2861 [2.000] -[kpt 8 0 1] -1.2860 [2.000] -1.2860 [2.000] -1.2860 [2.000] 3.2412 [2.000] 3.2413 [2.000] -[kpt 8 0 2] 3.2413 [2.000] 3.2413 [2.000] 4.5161 [2.000] 4.5161 [2.000] 4.5161 [2.000] -[kpt 8 0 3] 4.5161 [2.000] 9.1152 [0.000] 9.1154 [0.000] 9.1154 [0.000] 9.1154 [0.000] -[kpt 8 0 4] 10.6708 [0.000] 10.6709 [0.000] 10.6711 [0.000] 10.6711 [0.000] +[kpt 8 0 0] -5.4240 [2.000] -5.4240 [2.000] -5.4240 [2.000] -5.4238 [2.000] -1.2860 [2.000] +[kpt 8 0 1] -1.2860 [2.000] -1.2860 [2.000] -1.2860 [2.000] 3.2413 [2.000] 3.2413 [2.000] +[kpt 8 0 2] 3.2413 [2.000] 3.2413 [2.000] 4.5162 [2.000] 4.5162 [2.000] 4.5162 [2.000] +[kpt 8 0 3] 4.5162 [2.000] 9.1153 [0.000] 9.1155 [0.000] 9.1155 [0.000] 9.1155 [0.000] +[kpt 8 0 4] 10.6661 [0.000] 10.6669 [0.000] 10.6712 [0.000] 10.6712 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 0 0] -5.2396 [2.000] -5.2396 [2.000] -5.2396 [2.000] -5.2394 [2.000] -1.9757 [2.000] -[kpt 9 0 1] -1.9757 [2.000] -1.9757 [2.000] -1.9757 [2.000] 4.5851 [2.000] 4.5851 [2.000] -[kpt 9 0 2] 4.5851 [2.000] 4.5851 [2.000] 4.5851 [2.000] 4.5851 [2.000] 4.5851 [2.000] -[kpt 9 0 3] 4.5851 [2.000] 8.2900 [0.000] 8.2903 [0.000] 8.2903 [0.000] 8.2903 [0.000] -[kpt 9 0 4] 10.0794 [0.000] 10.0794 [0.000] 10.0794 [0.000] 10.0794 [0.000] +[kpt 9 0 0] -5.2395 [2.000] -5.2395 [2.000] -5.2395 [2.000] -5.2393 [2.000] -1.9757 [2.000] +[kpt 9 0 1] -1.9757 [2.000] -1.9757 [2.000] -1.9756 [2.000] 4.5852 [2.000] 4.5852 [2.000] +[kpt 9 0 2] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] +[kpt 9 0 3] 4.5852 [2.000] 8.2901 [0.000] 8.2904 [0.000] 8.2904 [0.000] 8.2904 [0.000] +[kpt 9 0 4] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.44 scf time: 58.36 secs RMS[dV]: 4.97e-07 ] + quench: [md: 0/100 scf: 0/100 step time: 0.72 scf time: 67.49 secs RMS[dV]: ******** ] -average potential = -9.03e-16 +average potential = 5.74e-16 -Diagonalization using lapack for step=1 count=186 +Diagonalization using lapack for step=1 count=191 -Diagonalization using lapack for step=1 count=187 +Diagonalization using lapack for step=1 count=192 -Diagonalization using lapack for step=1 count=188 +Diagonalization using lapack for step=1 count=193 -Diagonalization using lapack for step=1 count=189 +Diagonalization using lapack for step=1 count=194 -Diagonalization using lapack for step=1 count=190 +Diagonalization using lapack for step=1 count=195 -FERMI ENERGY = 5.91811896 eV -@@ EIGENVALUE SUM = 0.195872 Ha +FERMI ENERGY = 5.91816329 eV +@@ EIGENVALUE SUM = 0.195925 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226441 Ha -@@ VXC = -10.474818 Ha -@@ EXC = -7.987092 Ha -@@ FOCK = -1.762273 Ha -@@ TOTAL ENERGY = -31.580087 Ha -@@ estimated error = 1.22e-10 Ha +@@ ELECTROSTATIC = -2.226469 Ha +@@ VXC = -10.474840 Ha +@@ EXC = -7.987107 Ha +@@ FOCK = -1.762289 Ha +@@ TOTAL ENERGY = -31.580040 Ha +@@ estimated error = 1.03e-10 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 0.46 scf time: 58.82 secs RMS[dV]: 9.64e-07 ] + quench: [md: 0/100 scf: 1/100 step time: 0.81 scf time: 68.30 secs RMS[dV]: 1.02e-06 ] - Finished EXX inner loop in 2 scf steps, exx step time = 6.43, vexx_rms = 5.62e-08, total energy = -31.580087 Ha + Finished EXX inner loop in 2 scf steps, exx step time = 5.84, vexx_rms = 8.66e-08, total energy = -31.580040 Ha -Diagonalization using lapack for step=0 count=191 +Diagonalization using lapack for step=0 count=196 -Diagonalization using lapack for step=0 count=192 +Diagonalization using lapack for step=0 count=197 -Diagonalization using lapack for step=0 count=193 +Diagonalization using lapack for step=0 count=198 -Diagonalization using lapack for step=0 count=194 +Diagonalization using lapack for step=0 count=199 -Diagonalization using lapack for step=0 count=195 +Diagonalization using lapack for step=0 count=200 -FERMI ENERGY = 5.91811618 eV -@@ EIGENVALUE SUM = 0.195875 Ha +FERMI ENERGY = 5.91816614 eV +@@ EIGENVALUE SUM = 0.195925 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226448 Ha -@@ VXC = -10.474822 Ha -@@ EXC = -7.987094 Ha -@@ FOCK = -1.762277 Ha -@@ TOTAL ENERGY = -31.580085 Ha +@@ ELECTROSTATIC = -2.226476 Ha +@@ VXC = -10.474843 Ha +@@ EXC = -7.987109 Ha +@@ FOCK = -1.762279 Ha +@@ TOTAL ENERGY = -31.580055 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 8 files = 3.5 Mb -WriteData: writing took 0.0 seconds, writing speed 764.713 Mbps -WriteRestart: writing took 0.1 seconds +WriteData: writing took 0.0 seconds, writing speed 1213.527 Mbps +WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -8.0720 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] +[kpt 0 0 0] -8.0719 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] [kpt 0 0 1] -3.0351 [2.000] -3.0351 [2.000] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] -[kpt 0 0 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9181 [2.000] 5.9181 [2.000] -[kpt 0 0 3] 5.9181 [2.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] -[kpt 0 0 4] 7.2238 [0.000] 7.2238 [0.000] 9.2794 [0.000] 9.2794 [0.000] +[kpt 0 0 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9182 [2.000] 5.9182 [2.000] +[kpt 0 0 3] 5.9182 [2.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] +[kpt 0 0 4] 7.2238 [0.000] 9.2539 [0.000] 9.2794 [0.000] 9.2794 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 0 0] -7.7363 [2.000] -5.1464 [2.000] -2.9461 [2.000] -2.9461 [2.000] -2.9461 [2.000] -[kpt 1 0 1] -2.9461 [2.000] -0.5630 [2.000] 2.1349 [2.000] 2.1349 [2.000] 2.1349 [2.000] -[kpt 1 0 2] 2.1349 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5314 [2.000] 5.0595 [2.000] -[kpt 1 0 3] 5.0595 [2.000] 7.1256 [0.000] 8.5726 [0.000] 8.5726 [0.000] 8.5726 [0.000] -[kpt 1 0 4] 8.5726 [0.000] 8.6706 [0.000] 10.4998 [0.000] 10.4998 [0.000] +[kpt 1 0 0] -7.7362 [2.000] -5.1464 [2.000] -2.9461 [2.000] -2.9461 [2.000] -2.9461 [2.000] +[kpt 1 0 1] -2.9461 [2.000] -0.5630 [2.000] 2.1350 [2.000] 2.1350 [2.000] 2.1350 [2.000] +[kpt 1 0 2] 2.1350 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5315 [2.000] 5.0596 [2.000] +[kpt 1 0 3] 5.0596 [2.000] 7.1257 [0.000] 8.5726 [0.000] 8.5726 [0.000] 8.5726 [0.000] +[kpt 1 0 4] 8.5726 [0.000] 8.6707 [0.000] 10.4999 [0.000] 10.4999 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 0 0] -6.7447 [2.000] -6.7445 [2.000] -2.8487 [2.000] -2.8487 [2.000] -2.8487 [2.000] -[kpt 2 0 1] -2.8487 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] -[kpt 2 0 2] 2.0547 [2.000] 2.0548 [2.000] 3.8360 [2.000] 3.8360 [2.000] 3.8361 [2.000] -[kpt 2 0 3] 3.8361 [2.000] 7.6972 [0.000] 7.6973 [0.000] 9.8801 [0.000] 9.8801 [0.000] -[kpt 2 0 4] 11.6922 [0.000] 11.6924 [0.000] 11.7068 [0.000] 11.7113 [0.000] +[kpt 2 0 0] -6.7446 [2.000] -6.7444 [2.000] -2.8486 [2.000] -2.8486 [2.000] -2.8486 [2.000] +[kpt 2 0 1] -2.8486 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] +[kpt 2 0 2] 2.0548 [2.000] 2.0549 [2.000] 3.8360 [2.000] 3.8361 [2.000] 3.8361 [2.000] +[kpt 2 0 3] 3.8361 [2.000] 7.6972 [0.000] 7.6973 [0.000] 9.8802 [0.000] 9.8802 [0.000] +[kpt 2 0 4] 11.0079 [0.000] 11.0079 [0.000] 11.0079 [0.000] 11.0079 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 0 0] -7.4081 [2.000] -4.9085 [2.000] -4.9085 [2.000] -3.5454 [2.000] -2.3274 [2.000] -[kpt 3 0 1] -0.8273 [2.000] -0.8273 [2.000] 1.1592 [2.000] 2.2101 [2.000] 2.2101 [2.000] -[kpt 3 0 2] 2.8727 [2.000] 2.8727 [2.000] 3.0007 [2.000] 3.2102 [2.000] 4.1828 [2.000] -[kpt 3 0 3] 5.5971 [2.000] 7.7707 [0.000] 8.5507 [0.000] 8.5507 [0.000] 9.3148 [0.000] -[kpt 3 0 4] 9.3148 [0.000] 9.9046 [0.000] 9.9165 [0.000] 10.0716 [0.000] +[kpt 3 0 0] -7.4081 [2.000] -4.9084 [2.000] -4.9084 [2.000] -3.5453 [2.000] -2.3273 [2.000] +[kpt 3 0 1] -0.8272 [2.000] -0.8272 [2.000] 1.1592 [2.000] 2.2101 [2.000] 2.2101 [2.000] +[kpt 3 0 2] 2.8727 [2.000] 2.8727 [2.000] 3.0008 [2.000] 3.2103 [2.000] 4.1828 [2.000] +[kpt 3 0 3] 5.5971 [2.000] 7.7708 [0.000] 8.5507 [0.000] 8.5507 [0.000] 9.3149 [0.000] +[kpt 3 0 4] 9.3149 [0.000] 9.9046 [0.000] 9.9166 [0.000] 10.0716 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 0 0] -6.4435 [2.000] -6.4433 [2.000] -4.2818 [2.000] -4.2817 [2.000] -1.5452 [2.000] -[kpt 4 0 1] -1.5452 [2.000] 1.1470 [2.000] 1.1470 [2.000] 1.2488 [2.000] 1.2488 [2.000] -[kpt 4 0 2] 2.9614 [2.000] 2.9614 [2.000] 3.0767 [2.000] 3.0768 [2.000] 4.3654 [2.000] -[kpt 4 0 3] 4.3655 [2.000] 9.1101 [0.000] 9.1102 [0.000] 9.5620 [0.000] 9.5621 [0.000] -[kpt 4 0 4] 10.8466 [0.000] 10.8522 [0.000] 11.3898 [0.000] 11.3899 [0.000] +[kpt 4 0 0] -6.4434 [2.000] -6.4433 [2.000] -4.2817 [2.000] -4.2817 [2.000] -1.5451 [2.000] +[kpt 4 0 1] -1.5451 [2.000] 1.1470 [2.000] 1.1471 [2.000] 1.2488 [2.000] 1.2488 [2.000] +[kpt 4 0 2] 2.9614 [2.000] 2.9614 [2.000] 3.0768 [2.000] 3.0768 [2.000] 4.3655 [2.000] +[kpt 4 0 3] 4.3655 [2.000] 9.1101 [0.000] 9.1102 [0.000] 9.5621 [0.000] 9.5621 [0.000] +[kpt 4 0 4] 10.8294 [0.000] 10.8416 [0.000] 10.9632 [0.000] 11.3900 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 0 0] -5.5770 [2.000] -5.5770 [2.000] -5.5770 [2.000] -5.5768 [2.000] -0.2508 [2.000] +[kpt 5 0 0] -5.5769 [2.000] -5.5769 [2.000] -5.5769 [2.000] -5.5768 [2.000] -0.2507 [2.000] [kpt 5 0 1] -0.2507 [2.000] -0.2507 [2.000] -0.2507 [2.000] 1.7955 [2.000] 1.7955 [2.000] [kpt 5 0 2] 1.7955 [2.000] 1.7956 [2.000] 4.4514 [2.000] 4.4514 [2.000] 4.4514 [2.000] -[kpt 5 0 3] 4.4514 [2.000] 9.1705 [0.000] 9.1705 [0.000] 9.1707 [0.000] 9.1707 [0.000] -[kpt 5 0 4] 11.7518 [0.000] 11.7518 [0.000] 11.7518 [0.000] 11.7519 [0.000] +[kpt 5 0 3] 4.4514 [2.000] 9.1706 [0.000] 9.1706 [0.000] 9.1707 [0.000] 9.1707 [0.000] +[kpt 5 0 4] 11.7519 [0.000] 11.7519 [0.000] 11.7519 [0.000] 11.7519 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 0 0] -7.0908 [2.000] -4.7619 [2.000] -4.7619 [2.000] -4.7619 [2.000] -1.3123 [2.000] +[kpt 6 0 0] -7.0908 [2.000] -4.7618 [2.000] -4.7618 [2.000] -4.7618 [2.000] -1.3123 [2.000] [kpt 6 0 1] -1.3123 [2.000] -1.3123 [2.000] 1.5806 [2.000] 2.0354 [2.000] 2.0354 [2.000] [kpt 6 0 2] 2.0354 [2.000] 3.4636 [2.000] 3.4636 [2.000] 3.4636 [2.000] 5.0923 [2.000] -[kpt 6 0 3] 5.0923 [2.000] 8.1167 [0.000] 8.1167 [0.000] 8.1167 [0.000] 8.8123 [0.000] -[kpt 6 0 4] 10.2896 [0.000] 10.2896 [0.000] 11.2552 [0.000] 11.2552 [0.000] +[kpt 6 0 3] 5.0923 [2.000] 8.1168 [0.000] 8.1168 [0.000] 8.1168 [0.000] 8.8124 [0.000] +[kpt 6 0 4] 10.2897 [0.000] 10.2897 [0.000] 11.2553 [0.000] 11.2553 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 0 0] -6.1684 [2.000] -6.1682 [2.000] -4.5850 [2.000] -4.5850 [2.000] -1.7790 [2.000] -[kpt 7 0 1] -1.7790 [2.000] -0.0045 [2.000] -0.0045 [2.000] 2.1314 [2.000] 2.1314 [2.000] -[kpt 7 0 2] 3.5419 [2.000] 3.5419 [2.000] 3.9529 [2.000] 3.9530 [2.000] 4.1689 [2.000] -[kpt 7 0 3] 4.1690 [2.000] 8.9282 [0.000] 8.9283 [0.000] 9.8118 [0.000] 9.8118 [0.000] -[kpt 7 0 4] 9.8571 [0.000] 9.8571 [0.000] 10.4879 [0.000] 10.4880 [0.000] +[kpt 7 0 0] -6.1683 [2.000] -6.1682 [2.000] -4.5849 [2.000] -4.5849 [2.000] -1.7789 [2.000] +[kpt 7 0 1] -1.7789 [2.000] -0.0044 [2.000] -0.0044 [2.000] 2.1314 [2.000] 2.1314 [2.000] +[kpt 7 0 2] 3.5420 [2.000] 3.5420 [2.000] 3.9530 [2.000] 3.9531 [2.000] 4.1690 [2.000] +[kpt 7 0 3] 4.1690 [2.000] 8.9283 [0.000] 8.9284 [0.000] 9.8118 [0.000] 9.8118 [0.000] +[kpt 7 0 4] 9.8572 [0.000] 9.8572 [0.000] 10.4880 [0.000] 10.4880 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 0 0] -5.4241 [2.000] -5.4241 [2.000] -5.4241 [2.000] -5.4239 [2.000] -1.2860 [2.000] -[kpt 8 0 1] -1.2860 [2.000] -1.2860 [2.000] -1.2860 [2.000] 3.2412 [2.000] 3.2413 [2.000] -[kpt 8 0 2] 3.2413 [2.000] 3.2413 [2.000] 4.5161 [2.000] 4.5162 [2.000] 4.5162 [2.000] -[kpt 8 0 3] 4.5162 [2.000] 9.1152 [0.000] 9.1154 [0.000] 9.1154 [0.000] 9.1154 [0.000] -[kpt 8 0 4] 10.6708 [0.000] 10.6709 [0.000] 10.6711 [0.000] 10.6712 [0.000] +[kpt 8 0 0] -5.4240 [2.000] -5.4240 [2.000] -5.4240 [2.000] -5.4238 [2.000] -1.2860 [2.000] +[kpt 8 0 1] -1.2860 [2.000] -1.2860 [2.000] -1.2860 [2.000] 3.2413 [2.000] 3.2413 [2.000] +[kpt 8 0 2] 3.2413 [2.000] 3.2413 [2.000] 4.5162 [2.000] 4.5162 [2.000] 4.5162 [2.000] +[kpt 8 0 3] 4.5162 [2.000] 9.1153 [0.000] 9.1155 [0.000] 9.1155 [0.000] 9.1156 [0.000] +[kpt 8 0 4] 10.6658 [0.000] 10.6667 [0.000] 10.6712 [0.000] 10.6712 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 0 0] -5.2396 [2.000] -5.2396 [2.000] -5.2396 [2.000] -5.2394 [2.000] -1.9757 [2.000] -[kpt 9 0 1] -1.9757 [2.000] -1.9757 [2.000] -1.9757 [2.000] 4.5851 [2.000] 4.5851 [2.000] -[kpt 9 0 2] 4.5851 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] -[kpt 9 0 3] 4.5852 [2.000] 8.2900 [0.000] 8.2904 [0.000] 8.2904 [0.000] 8.2904 [0.000] -[kpt 9 0 4] 10.0794 [0.000] 10.0794 [0.000] 10.0794 [0.000] 10.0794 [0.000] +[kpt 9 0 0] -5.2395 [2.000] -5.2395 [2.000] -5.2395 [2.000] -5.2393 [2.000] -1.9756 [2.000] +[kpt 9 0 1] -1.9756 [2.000] -1.9756 [2.000] -1.9756 [2.000] 4.5852 [2.000] 4.5852 [2.000] +[kpt 9 0 2] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] +[kpt 9 0 3] 4.5852 [2.000] 8.2901 [0.000] 8.2904 [0.000] 8.2904 [0.000] 8.2904 [0.000] +[kpt 9 0 4] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.45 scf time: 64.88 secs RMS[dV]: 2.09e-07 ] + quench: [md: 0/100 scf: 0/100 step time: 0.67 scf time: 73.25 secs RMS[dV]: ******** ] -average potential = -2.96e-16 +average potential = 1.32e-16 -Diagonalization using lapack for step=1 count=196 +Diagonalization using lapack for step=1 count=201 -Diagonalization using lapack for step=1 count=197 +Diagonalization using lapack for step=1 count=202 -Diagonalization using lapack for step=1 count=198 +Diagonalization using lapack for step=1 count=203 -Diagonalization using lapack for step=1 count=199 +Diagonalization using lapack for step=1 count=204 -Diagonalization using lapack for step=1 count=200 +Diagonalization using lapack for step=1 count=205 -FERMI ENERGY = 5.91812047 eV -@@ EIGENVALUE SUM = 0.195879 Ha +FERMI ENERGY = 5.91816899 eV +@@ EIGENVALUE SUM = 0.195927 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226453 Ha -@@ VXC = -10.474825 Ha -@@ EXC = -7.987096 Ha -@@ FOCK = -1.762277 Ha -@@ TOTAL ENERGY = -31.580085 Ha -@@ estimated error = 1.97e-11 Ha +@@ ELECTROSTATIC = -2.226479 Ha +@@ VXC = -10.474846 Ha +@@ EXC = -7.987111 Ha +@@ FOCK = -1.762279 Ha +@@ TOTAL ENERGY = -31.580056 Ha +@@ estimated error = 1.08e-11 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 0.45 scf time: 65.34 secs RMS[dV]: 3.78e-07 ] + quench: [md: 0/100 scf: 1/100 step time: 0.87 scf time: 74.12 secs RMS[dV]: 3.22e-07 ] - Finished EXX inner loop in 2 scf steps, exx step time = 6.49, vexx_rms = 2.35e-08, total energy = -31.580085 Ha + Finished EXX inner loop in 2 scf steps, exx step time = 5.80, vexx_rms = 2.39e-08, total energy = -31.580056 Ha -Diagonalization using lapack for step=0 count=201 +Diagonalization using lapack for step=0 count=206 -Diagonalization using lapack for step=0 count=202 +Diagonalization using lapack for step=0 count=207 -Diagonalization using lapack for step=0 count=203 +Diagonalization using lapack for step=0 count=208 -Diagonalization using lapack for step=0 count=204 +Diagonalization using lapack for step=0 count=209 -Diagonalization using lapack for step=0 count=205 +Diagonalization using lapack for step=0 count=210 -FERMI ENERGY = 5.91811931 eV -@@ EIGENVALUE SUM = 0.195880 Ha +FERMI ENERGY = 5.91816969 eV +@@ EIGENVALUE SUM = 0.195928 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226456 Ha -@@ VXC = -10.474826 Ha -@@ EXC = -7.987097 Ha -@@ FOCK = -1.762279 Ha -@@ TOTAL ENERGY = -31.580085 Ha +@@ ELECTROSTATIC = -2.226481 Ha +@@ VXC = -10.474847 Ha +@@ EXC = -7.987112 Ha +@@ FOCK = -1.762278 Ha +@@ TOTAL ENERGY = -31.580058 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 8 files = 3.5 Mb -WriteData: writing took 0.0 seconds, writing speed 865.901 Mbps +WriteData: writing took 0.0 seconds, writing speed 1256.540 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -8.0720 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] +[kpt 0 0 0] -8.0719 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] [kpt 0 0 1] -3.0351 [2.000] -3.0351 [2.000] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] -[kpt 0 0 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9181 [2.000] 5.9181 [2.000] -[kpt 0 0 3] 5.9181 [2.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] -[kpt 0 0 4] 7.2238 [0.000] 7.2238 [0.000] 9.2794 [0.000] 9.2794 [0.000] +[kpt 0 0 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9182 [2.000] 5.9182 [2.000] +[kpt 0 0 3] 5.9182 [2.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] +[kpt 0 0 4] 7.2238 [0.000] 9.2384 [0.000] 9.2794 [0.000] 9.2794 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 0 0] -7.7363 [2.000] -5.1464 [2.000] -2.9461 [2.000] -2.9461 [2.000] -2.9461 [2.000] -[kpt 1 0 1] -2.9461 [2.000] -0.5630 [2.000] 2.1349 [2.000] 2.1349 [2.000] 2.1349 [2.000] -[kpt 1 0 2] 2.1349 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5314 [2.000] 5.0595 [2.000] -[kpt 1 0 3] 5.0595 [2.000] 7.1256 [0.000] 8.5726 [0.000] 8.5726 [0.000] 8.5726 [0.000] -[kpt 1 0 4] 8.5726 [0.000] 8.6706 [0.000] 10.4998 [0.000] 10.4998 [0.000] +[kpt 1 0 0] -7.7362 [2.000] -5.1464 [2.000] -2.9461 [2.000] -2.9461 [2.000] -2.9461 [2.000] +[kpt 1 0 1] -2.9461 [2.000] -0.5630 [2.000] 2.1350 [2.000] 2.1350 [2.000] 2.1350 [2.000] +[kpt 1 0 2] 2.1350 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5315 [2.000] 5.0596 [2.000] +[kpt 1 0 3] 5.0596 [2.000] 7.1257 [0.000] 8.5726 [0.000] 8.5726 [0.000] 8.5726 [0.000] +[kpt 1 0 4] 8.5726 [0.000] 8.6707 [0.000] 10.4999 [0.000] 10.4999 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 0 0] -6.7447 [2.000] -6.7445 [2.000] -2.8487 [2.000] -2.8487 [2.000] -2.8487 [2.000] -[kpt 2 0 1] -2.8487 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] -[kpt 2 0 2] 2.0547 [2.000] 2.0548 [2.000] 3.8360 [2.000] 3.8360 [2.000] 3.8361 [2.000] -[kpt 2 0 3] 3.8361 [2.000] 7.6972 [0.000] 7.6973 [0.000] 9.8801 [0.000] 9.8802 [0.000] -[kpt 2 0 4] 11.6474 [0.000] 11.6476 [0.000] 11.6626 [0.000] 11.6674 [0.000] +[kpt 2 0 0] -6.7446 [2.000] -6.7444 [2.000] -2.8486 [2.000] -2.8486 [2.000] -2.8486 [2.000] +[kpt 2 0 1] -2.8486 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] +[kpt 2 0 2] 2.0548 [2.000] 2.0549 [2.000] 3.8361 [2.000] 3.8361 [2.000] 3.8361 [2.000] +[kpt 2 0 3] 3.8361 [2.000] 7.6972 [0.000] 7.6973 [0.000] 9.8802 [0.000] 9.8802 [0.000] +[kpt 2 0 4] 11.0079 [0.000] 11.0079 [0.000] 11.0079 [0.000] 11.0079 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 0 0] -7.4081 [2.000] -4.9085 [2.000] -4.9085 [2.000] -3.5454 [2.000] -2.3274 [2.000] -[kpt 3 0 1] -0.8273 [2.000] -0.8273 [2.000] 1.1592 [2.000] 2.2101 [2.000] 2.2101 [2.000] -[kpt 3 0 2] 2.8727 [2.000] 2.8727 [2.000] 3.0007 [2.000] 3.2102 [2.000] 4.1828 [2.000] -[kpt 3 0 3] 5.5971 [2.000] 7.7707 [0.000] 8.5507 [0.000] 8.5507 [0.000] 9.3148 [0.000] -[kpt 3 0 4] 9.3148 [0.000] 9.9046 [0.000] 9.9165 [0.000] 10.0716 [0.000] +[kpt 3 0 0] -7.4081 [2.000] -4.9084 [2.000] -4.9084 [2.000] -3.5453 [2.000] -2.3273 [2.000] +[kpt 3 0 1] -0.8272 [2.000] -0.8272 [2.000] 1.1592 [2.000] 2.2102 [2.000] 2.2102 [2.000] +[kpt 3 0 2] 2.8727 [2.000] 2.8727 [2.000] 3.0008 [2.000] 3.2103 [2.000] 4.1828 [2.000] +[kpt 3 0 3] 5.5971 [2.000] 7.7708 [0.000] 8.5507 [0.000] 8.5507 [0.000] 9.3149 [0.000] +[kpt 3 0 4] 9.3149 [0.000] 9.9046 [0.000] 9.9166 [0.000] 10.0716 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 0 0] -6.4435 [2.000] -6.4433 [2.000] -4.2818 [2.000] -4.2817 [2.000] -1.5452 [2.000] -[kpt 4 0 1] -1.5451 [2.000] 1.1470 [2.000] 1.1470 [2.000] 1.2488 [2.000] 1.2488 [2.000] -[kpt 4 0 2] 2.9614 [2.000] 2.9614 [2.000] 3.0767 [2.000] 3.0768 [2.000] 4.3654 [2.000] -[kpt 4 0 3] 4.3655 [2.000] 9.1101 [0.000] 9.1102 [0.000] 9.5620 [0.000] 9.5621 [0.000] -[kpt 4 0 4] 10.8461 [0.000] 10.8517 [0.000] 11.3898 [0.000] 11.3899 [0.000] +[kpt 4 0 0] -6.4434 [2.000] -6.4433 [2.000] -4.2817 [2.000] -4.2817 [2.000] -1.5451 [2.000] +[kpt 4 0 1] -1.5451 [2.000] 1.1470 [2.000] 1.1471 [2.000] 1.2488 [2.000] 1.2488 [2.000] +[kpt 4 0 2] 2.9614 [2.000] 2.9614 [2.000] 3.0768 [2.000] 3.0768 [2.000] 4.3655 [2.000] +[kpt 4 0 3] 4.3655 [2.000] 9.1101 [0.000] 9.1102 [0.000] 9.5621 [0.000] 9.5621 [0.000] +[kpt 4 0 4] 10.8294 [0.000] 10.8413 [0.000] 10.9632 [0.000] 11.3900 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 0 0] -5.5770 [2.000] -5.5770 [2.000] -5.5770 [2.000] -5.5768 [2.000] -0.2508 [2.000] +[kpt 5 0 0] -5.5769 [2.000] -5.5769 [2.000] -5.5769 [2.000] -5.5768 [2.000] -0.2507 [2.000] [kpt 5 0 1] -0.2507 [2.000] -0.2507 [2.000] -0.2507 [2.000] 1.7955 [2.000] 1.7955 [2.000] [kpt 5 0 2] 1.7955 [2.000] 1.7956 [2.000] 4.4514 [2.000] 4.4514 [2.000] 4.4514 [2.000] -[kpt 5 0 3] 4.4514 [2.000] 9.1705 [0.000] 9.1705 [0.000] 9.1707 [0.000] 9.1707 [0.000] -[kpt 5 0 4] 11.7518 [0.000] 11.7518 [0.000] 11.7518 [0.000] 11.7519 [0.000] +[kpt 5 0 3] 4.4514 [2.000] 9.1706 [0.000] 9.1706 [0.000] 9.1707 [0.000] 9.1707 [0.000] +[kpt 5 0 4] 11.7519 [0.000] 11.7519 [0.000] 11.7519 [0.000] 11.7519 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 0 0] -7.0908 [2.000] -4.7619 [2.000] -4.7619 [2.000] -4.7619 [2.000] -1.3123 [2.000] +[kpt 6 0 0] -7.0908 [2.000] -4.7618 [2.000] -4.7618 [2.000] -4.7618 [2.000] -1.3123 [2.000] [kpt 6 0 1] -1.3123 [2.000] -1.3123 [2.000] 1.5806 [2.000] 2.0354 [2.000] 2.0354 [2.000] -[kpt 6 0 2] 2.0354 [2.000] 3.4636 [2.000] 3.4636 [2.000] 3.4636 [2.000] 5.0923 [2.000] -[kpt 6 0 3] 5.0923 [2.000] 8.1167 [0.000] 8.1167 [0.000] 8.1167 [0.000] 8.8123 [0.000] -[kpt 6 0 4] 10.2896 [0.000] 10.2897 [0.000] 11.2552 [0.000] 11.2552 [0.000] +[kpt 6 0 2] 2.0354 [2.000] 3.4637 [2.000] 3.4637 [2.000] 3.4637 [2.000] 5.0923 [2.000] +[kpt 6 0 3] 5.0923 [2.000] 8.1168 [0.000] 8.1168 [0.000] 8.1168 [0.000] 8.8124 [0.000] +[kpt 6 0 4] 10.2897 [0.000] 10.2897 [0.000] 11.2552 [0.000] 11.2553 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 0 0] -6.1684 [2.000] -6.1682 [2.000] -4.5850 [2.000] -4.5850 [2.000] -1.7790 [2.000] -[kpt 7 0 1] -1.7790 [2.000] -0.0045 [2.000] -0.0045 [2.000] 2.1314 [2.000] 2.1314 [2.000] -[kpt 7 0 2] 3.5419 [2.000] 3.5419 [2.000] 3.9529 [2.000] 3.9530 [2.000] 4.1689 [2.000] -[kpt 7 0 3] 4.1690 [2.000] 8.9282 [0.000] 8.9283 [0.000] 9.8118 [0.000] 9.8118 [0.000] -[kpt 7 0 4] 9.8571 [0.000] 9.8571 [0.000] 10.4879 [0.000] 10.4880 [0.000] +[kpt 7 0 0] -6.1683 [2.000] -6.1682 [2.000] -4.5849 [2.000] -4.5849 [2.000] -1.7789 [2.000] +[kpt 7 0 1] -1.7789 [2.000] -0.0044 [2.000] -0.0044 [2.000] 2.1314 [2.000] 2.1314 [2.000] +[kpt 7 0 2] 3.5420 [2.000] 3.5420 [2.000] 3.9530 [2.000] 3.9531 [2.000] 4.1690 [2.000] +[kpt 7 0 3] 4.1690 [2.000] 8.9283 [0.000] 8.9284 [0.000] 9.8118 [0.000] 9.8118 [0.000] +[kpt 7 0 4] 9.8572 [0.000] 9.8572 [0.000] 10.4880 [0.000] 10.4880 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 0 0] -5.4241 [2.000] -5.4241 [2.000] -5.4241 [2.000] -5.4239 [2.000] -1.2860 [2.000] -[kpt 8 0 1] -1.2860 [2.000] -1.2860 [2.000] -1.2860 [2.000] 3.2412 [2.000] 3.2413 [2.000] +[kpt 8 0 0] -5.4240 [2.000] -5.4240 [2.000] -5.4240 [2.000] -5.4238 [2.000] -1.2860 [2.000] +[kpt 8 0 1] -1.2860 [2.000] -1.2860 [2.000] -1.2860 [2.000] 3.2413 [2.000] 3.2413 [2.000] [kpt 8 0 2] 3.2413 [2.000] 3.2413 [2.000] 4.5162 [2.000] 4.5162 [2.000] 4.5162 [2.000] -[kpt 8 0 3] 4.5162 [2.000] 9.1152 [0.000] 9.1153 [0.000] 9.1154 [0.000] 9.1154 [0.000] -[kpt 8 0 4] 10.6708 [0.000] 10.6708 [0.000] 10.6711 [0.000] 10.6712 [0.000] +[kpt 8 0 3] 4.5162 [2.000] 9.1153 [0.000] 9.1154 [0.000] 9.1155 [0.000] 9.1155 [0.000] +[kpt 8 0 4] 10.6655 [0.000] 10.6664 [0.000] 10.6712 [0.000] 10.6712 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 0 0] -5.2395 [2.000] -5.2395 [2.000] -5.2395 [2.000] -5.2394 [2.000] -1.9757 [2.000] -[kpt 9 0 1] -1.9757 [2.000] -1.9757 [2.000] -1.9756 [2.000] 4.5852 [2.000] 4.5852 [2.000] +[kpt 9 0 0] -5.2395 [2.000] -5.2395 [2.000] -5.2395 [2.000] -5.2393 [2.000] -1.9756 [2.000] +[kpt 9 0 1] -1.9756 [2.000] -1.9756 [2.000] -1.9756 [2.000] 4.5852 [2.000] 4.5852 [2.000] [kpt 9 0 2] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] -[kpt 9 0 3] 4.5852 [2.000] 8.2901 [0.000] 8.2904 [0.000] 8.2904 [0.000] 8.2904 [0.000] -[kpt 9 0 4] 10.0794 [0.000] 10.0794 [0.000] 10.0794 [0.000] 10.0794 [0.000] +[kpt 9 0 3] 4.5852 [2.000] 8.2901 [0.000] 8.2904 [0.000] 8.2905 [0.000] 8.2905 [0.000] +[kpt 9 0 4] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.44 scf time: 71.30 secs RMS[dV]: 8.44e-08 ] + quench: [md: 0/100 scf: 0/100 step time: 0.72 scf time: 79.14 secs RMS[dV]: ******** ] -average potential = -1.34e-16 +average potential = 2.18e-16 -Diagonalization using lapack for step=1 count=206 +Diagonalization using lapack for step=1 count=211 -Diagonalization using lapack for step=1 count=207 +Diagonalization using lapack for step=1 count=212 -Diagonalization using lapack for step=1 count=208 +Diagonalization using lapack for step=1 count=213 -Diagonalization using lapack for step=1 count=209 +Diagonalization using lapack for step=1 count=214 -Diagonalization using lapack for step=1 count=210 +Diagonalization using lapack for step=1 count=215 -FERMI ENERGY = 5.91812100 eV -@@ EIGENVALUE SUM = 0.195882 Ha +FERMI ENERGY = 5.91817062 eV +@@ EIGENVALUE SUM = 0.195929 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226458 Ha -@@ VXC = -10.474827 Ha -@@ EXC = -7.987098 Ha -@@ FOCK = -1.762279 Ha -@@ TOTAL ENERGY = -31.580085 Ha -@@ estimated error = 3.27e-12 Ha +@@ ELECTROSTATIC = -2.226483 Ha +@@ VXC = -10.474847 Ha +@@ EXC = -7.987112 Ha +@@ FOCK = -1.762278 Ha +@@ TOTAL ENERGY = -31.580058 Ha +@@ estimated error = 1.34e-12 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 0.44 scf time: 71.74 secs RMS[dV]: 1.52e-07 ] + quench: [md: 0/100 scf: 1/100 step time: 0.72 scf time: 79.86 secs RMS[dV]: 1.10e-07 ] - Finished EXX inner loop in 2 scf steps, exx step time = 6.63, vexx_rms = 1.04e-08, total energy = -31.580085 Ha + Finished EXX inner loop in 2 scf steps, exx step time = 5.75, vexx_rms = 7.99e-09, total energy = -31.580058 Ha -Diagonalization using lapack for step=0 count=211 +Diagonalization using lapack for step=0 count=216 -Diagonalization using lapack for step=0 count=212 +Diagonalization using lapack for step=0 count=217 -Diagonalization using lapack for step=0 count=213 +Diagonalization using lapack for step=0 count=218 -Diagonalization using lapack for step=0 count=214 +Diagonalization using lapack for step=0 count=219 -Diagonalization using lapack for step=0 count=215 +Diagonalization using lapack for step=0 count=220 -FERMI ENERGY = 5.91812045 eV -@@ EIGENVALUE SUM = 0.195882 Ha +FERMI ENERGY = 5.91817070 eV +@@ EIGENVALUE SUM = 0.195929 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226459 Ha -@@ VXC = -10.474828 Ha -@@ EXC = -7.987098 Ha -@@ FOCK = -1.762279 Ha -@@ TOTAL ENERGY = -31.580085 Ha +@@ ELECTROSTATIC = -2.226483 Ha +@@ VXC = -10.474848 Ha +@@ EXC = -7.987112 Ha +@@ FOCK = -1.762278 Ha +@@ TOTAL ENERGY = -31.580058 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 8 files = 3.5 Mb -WriteData: writing took 0.0 seconds, writing speed 755.223 Mbps +WriteData: writing took 0.0 seconds, writing speed 1054.434 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -8.0720 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] +[kpt 0 0 0] -8.0719 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] [kpt 0 0 1] -3.0351 [2.000] -3.0351 [2.000] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] -[kpt 0 0 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9181 [2.000] 5.9181 [2.000] -[kpt 0 0 3] 5.9181 [2.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] -[kpt 0 0 4] 7.2238 [0.000] 7.2238 [0.000] 9.2794 [0.000] 9.2794 [0.000] +[kpt 0 0 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9182 [2.000] 5.9182 [2.000] +[kpt 0 0 3] 5.9182 [2.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] +[kpt 0 0 4] 7.2238 [0.000] 9.2136 [0.000] 9.2794 [0.000] 9.2794 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 0 0] -7.7363 [2.000] -5.1464 [2.000] -2.9461 [2.000] -2.9461 [2.000] -2.9461 [2.000] -[kpt 1 0 1] -2.9461 [2.000] -0.5630 [2.000] 2.1349 [2.000] 2.1349 [2.000] 2.1349 [2.000] -[kpt 1 0 2] 2.1349 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5314 [2.000] 5.0595 [2.000] -[kpt 1 0 3] 5.0595 [2.000] 7.1256 [0.000] 8.5726 [0.000] 8.5726 [0.000] 8.5726 [0.000] -[kpt 1 0 4] 8.5726 [0.000] 8.6706 [0.000] 10.4998 [0.000] 10.4998 [0.000] +[kpt 1 0 0] -7.7362 [2.000] -5.1464 [2.000] -2.9461 [2.000] -2.9461 [2.000] -2.9461 [2.000] +[kpt 1 0 1] -2.9461 [2.000] -0.5630 [2.000] 2.1350 [2.000] 2.1350 [2.000] 2.1350 [2.000] +[kpt 1 0 2] 2.1350 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5315 [2.000] 5.0596 [2.000] +[kpt 1 0 3] 5.0596 [2.000] 7.1257 [0.000] 8.5726 [0.000] 8.5726 [0.000] 8.5726 [0.000] +[kpt 1 0 4] 8.5726 [0.000] 8.6707 [0.000] 10.4999 [0.000] 10.4999 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 0 0] -6.7447 [2.000] -6.7445 [2.000] -2.8487 [2.000] -2.8487 [2.000] -2.8487 [2.000] -[kpt 2 0 1] -2.8487 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] -[kpt 2 0 2] 2.0547 [2.000] 2.0548 [2.000] 3.8360 [2.000] 3.8360 [2.000] 3.8361 [2.000] -[kpt 2 0 3] 3.8361 [2.000] 7.6972 [0.000] 7.6973 [0.000] 9.8801 [0.000] 9.8802 [0.000] -[kpt 2 0 4] 11.6006 [0.000] 11.6008 [0.000] 11.6162 [0.000] 11.6212 [0.000] +[kpt 2 0 0] -6.7446 [2.000] -6.7444 [2.000] -2.8486 [2.000] -2.8486 [2.000] -2.8486 [2.000] +[kpt 2 0 1] -2.8486 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6646 [2.000] 1.6646 [2.000] +[kpt 2 0 2] 2.0548 [2.000] 2.0549 [2.000] 3.8361 [2.000] 3.8361 [2.000] 3.8361 [2.000] +[kpt 2 0 3] 3.8361 [2.000] 7.6972 [0.000] 7.6973 [0.000] 9.8802 [0.000] 9.8802 [0.000] +[kpt 2 0 4] 11.0079 [0.000] 11.0079 [0.000] 11.0079 [0.000] 11.0079 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 0 0] -7.4081 [2.000] -4.9085 [2.000] -4.9085 [2.000] -3.5454 [2.000] -2.3274 [2.000] -[kpt 3 0 1] -0.8273 [2.000] -0.8273 [2.000] 1.1592 [2.000] 2.2101 [2.000] 2.2101 [2.000] -[kpt 3 0 2] 2.8727 [2.000] 2.8727 [2.000] 3.0007 [2.000] 3.2102 [2.000] 4.1828 [2.000] -[kpt 3 0 3] 5.5971 [2.000] 7.7708 [0.000] 8.5507 [0.000] 8.5507 [0.000] 9.3148 [0.000] -[kpt 3 0 4] 9.3148 [0.000] 9.9046 [0.000] 9.9165 [0.000] 10.0716 [0.000] +[kpt 3 0 0] -7.4081 [2.000] -4.9084 [2.000] -4.9084 [2.000] -3.5453 [2.000] -2.3273 [2.000] +[kpt 3 0 1] -0.8272 [2.000] -0.8272 [2.000] 1.1592 [2.000] 2.2102 [2.000] 2.2102 [2.000] +[kpt 3 0 2] 2.8727 [2.000] 2.8727 [2.000] 3.0008 [2.000] 3.2103 [2.000] 4.1828 [2.000] +[kpt 3 0 3] 5.5971 [2.000] 7.7708 [0.000] 8.5507 [0.000] 8.5507 [0.000] 9.3149 [0.000] +[kpt 3 0 4] 9.3149 [0.000] 9.9046 [0.000] 9.9166 [0.000] 10.0716 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 0 0] -6.4435 [2.000] -6.4433 [2.000] -4.2818 [2.000] -4.2817 [2.000] -1.5451 [2.000] -[kpt 4 0 1] -1.5451 [2.000] 1.1470 [2.000] 1.1470 [2.000] 1.2488 [2.000] 1.2488 [2.000] -[kpt 4 0 2] 2.9614 [2.000] 2.9614 [2.000] 3.0767 [2.000] 3.0768 [2.000] 4.3654 [2.000] -[kpt 4 0 3] 4.3655 [2.000] 9.1101 [0.000] 9.1102 [0.000] 9.5620 [0.000] 9.5621 [0.000] -[kpt 4 0 4] 10.8457 [0.000] 10.8512 [0.000] 11.3898 [0.000] 11.3899 [0.000] +[kpt 4 0 0] -6.4434 [2.000] -6.4433 [2.000] -4.2817 [2.000] -4.2817 [2.000] -1.5451 [2.000] +[kpt 4 0 1] -1.5451 [2.000] 1.1470 [2.000] 1.1471 [2.000] 1.2488 [2.000] 1.2488 [2.000] +[kpt 4 0 2] 2.9614 [2.000] 2.9615 [2.000] 3.0768 [2.000] 3.0768 [2.000] 4.3655 [2.000] +[kpt 4 0 3] 4.3655 [2.000] 9.1101 [0.000] 9.1102 [0.000] 9.5621 [0.000] 9.5621 [0.000] +[kpt 4 0 4] 10.8294 [0.000] 10.8410 [0.000] 10.9632 [0.000] 11.3900 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 0 0] -5.5770 [2.000] -5.5770 [2.000] -5.5770 [2.000] -5.5768 [2.000] -0.2508 [2.000] +[kpt 5 0 0] -5.5769 [2.000] -5.5769 [2.000] -5.5769 [2.000] -5.5768 [2.000] -0.2507 [2.000] [kpt 5 0 1] -0.2507 [2.000] -0.2507 [2.000] -0.2507 [2.000] 1.7955 [2.000] 1.7955 [2.000] [kpt 5 0 2] 1.7955 [2.000] 1.7956 [2.000] 4.4514 [2.000] 4.4514 [2.000] 4.4514 [2.000] -[kpt 5 0 3] 4.4514 [2.000] 9.1705 [0.000] 9.1705 [0.000] 9.1707 [0.000] 9.1707 [0.000] -[kpt 5 0 4] 11.7518 [0.000] 11.7518 [0.000] 11.7518 [0.000] 11.7519 [0.000] +[kpt 5 0 3] 4.4514 [2.000] 9.1706 [0.000] 9.1706 [0.000] 9.1708 [0.000] 9.1708 [0.000] +[kpt 5 0 4] 11.7519 [0.000] 11.7519 [0.000] 11.7519 [0.000] 11.7519 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 0 0] -7.0908 [2.000] -4.7619 [2.000] -4.7619 [2.000] -4.7619 [2.000] -1.3123 [2.000] +[kpt 6 0 0] -7.0908 [2.000] -4.7618 [2.000] -4.7618 [2.000] -4.7618 [2.000] -1.3123 [2.000] [kpt 6 0 1] -1.3123 [2.000] -1.3123 [2.000] 1.5806 [2.000] 2.0354 [2.000] 2.0354 [2.000] -[kpt 6 0 2] 2.0354 [2.000] 3.4636 [2.000] 3.4636 [2.000] 3.4636 [2.000] 5.0923 [2.000] -[kpt 6 0 3] 5.0923 [2.000] 8.1167 [0.000] 8.1167 [0.000] 8.1167 [0.000] 8.8123 [0.000] +[kpt 6 0 2] 2.0354 [2.000] 3.4637 [2.000] 3.4637 [2.000] 3.4637 [2.000] 5.0923 [2.000] +[kpt 6 0 3] 5.0923 [2.000] 8.1168 [0.000] 8.1168 [0.000] 8.1168 [0.000] 8.8124 [0.000] [kpt 6 0 4] 10.2897 [0.000] 10.2897 [0.000] 11.2552 [0.000] 11.2552 [0.000] @@ -3418,175 +3695,175 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 0 0] -6.1684 [2.000] -6.1682 [2.000] -4.5850 [2.000] -4.5850 [2.000] -1.7790 [2.000] -[kpt 7 0 1] -1.7790 [2.000] -0.0045 [2.000] -0.0045 [2.000] 2.1314 [2.000] 2.1314 [2.000] -[kpt 7 0 2] 3.5419 [2.000] 3.5419 [2.000] 3.9529 [2.000] 3.9530 [2.000] 4.1689 [2.000] -[kpt 7 0 3] 4.1690 [2.000] 8.9282 [0.000] 8.9283 [0.000] 9.8118 [0.000] 9.8118 [0.000] -[kpt 7 0 4] 9.8571 [0.000] 9.8571 [0.000] 10.4879 [0.000] 10.4880 [0.000] +[kpt 7 0 0] -6.1683 [2.000] -6.1682 [2.000] -4.5849 [2.000] -4.5849 [2.000] -1.7789 [2.000] +[kpt 7 0 1] -1.7789 [2.000] -0.0044 [2.000] -0.0044 [2.000] 2.1314 [2.000] 2.1314 [2.000] +[kpt 7 0 2] 3.5420 [2.000] 3.5420 [2.000] 3.9530 [2.000] 3.9531 [2.000] 4.1690 [2.000] +[kpt 7 0 3] 4.1690 [2.000] 8.9283 [0.000] 8.9284 [0.000] 9.8118 [0.000] 9.8118 [0.000] +[kpt 7 0 4] 9.8572 [0.000] 9.8572 [0.000] 10.4880 [0.000] 10.4880 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 0 0] -5.4241 [2.000] -5.4241 [2.000] -5.4241 [2.000] -5.4239 [2.000] -1.2860 [2.000] +[kpt 8 0 0] -5.4240 [2.000] -5.4240 [2.000] -5.4240 [2.000] -5.4238 [2.000] -1.2860 [2.000] [kpt 8 0 1] -1.2860 [2.000] -1.2860 [2.000] -1.2860 [2.000] 3.2413 [2.000] 3.2413 [2.000] [kpt 8 0 2] 3.2413 [2.000] 3.2413 [2.000] 4.5162 [2.000] 4.5162 [2.000] 4.5162 [2.000] -[kpt 8 0 3] 4.5162 [2.000] 9.1152 [0.000] 9.1153 [0.000] 9.1154 [0.000] 9.1154 [0.000] -[kpt 8 0 4] 10.6708 [0.000] 10.6708 [0.000] 10.6711 [0.000] 10.6712 [0.000] +[kpt 8 0 3] 4.5162 [2.000] 9.1153 [0.000] 9.1154 [0.000] 9.1155 [0.000] 9.1155 [0.000] +[kpt 8 0 4] 10.6652 [0.000] 10.6661 [0.000] 10.6712 [0.000] 10.6712 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 0 0] -5.2395 [2.000] -5.2395 [2.000] -5.2395 [2.000] -5.2394 [2.000] -1.9757 [2.000] -[kpt 9 0 1] -1.9757 [2.000] -1.9757 [2.000] -1.9756 [2.000] 4.5852 [2.000] 4.5852 [2.000] +[kpt 9 0 0] -5.2395 [2.000] -5.2395 [2.000] -5.2395 [2.000] -5.2393 [2.000] -1.9756 [2.000] +[kpt 9 0 1] -1.9756 [2.000] -1.9756 [2.000] -1.9756 [2.000] 4.5852 [2.000] 4.5852 [2.000] [kpt 9 0 2] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] -[kpt 9 0 3] 4.5852 [2.000] 8.2901 [0.000] 8.2904 [0.000] 8.2904 [0.000] 8.2904 [0.000] -[kpt 9 0 4] 10.0794 [0.000] 10.0794 [0.000] 10.0794 [0.000] 10.0794 [0.000] +[kpt 9 0 3] 4.5852 [2.000] 8.2901 [0.000] 8.2905 [0.000] 8.2905 [0.000] 8.2905 [0.000] +[kpt 9 0 4] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.45 scf time: 77.93 secs RMS[dV]: 3.52e-08 ] + quench: [md: 0/100 scf: 0/100 step time: 0.62 scf time: 84.79 secs RMS[dV]: ******** ] -average potential = -6.31e-16 +average potential = 2.08e-16 -Diagonalization using lapack for step=1 count=216 +Diagonalization using lapack for step=1 count=221 -Diagonalization using lapack for step=1 count=217 +Diagonalization using lapack for step=1 count=222 -Diagonalization using lapack for step=1 count=218 +Diagonalization using lapack for step=1 count=223 -Diagonalization using lapack for step=1 count=219 +Diagonalization using lapack for step=1 count=224 -Diagonalization using lapack for step=1 count=220 +Diagonalization using lapack for step=1 count=225 -FERMI ENERGY = 5.91812116 eV -@@ EIGENVALUE SUM = 0.195883 Ha +FERMI ENERGY = 5.91817106 eV +@@ EIGENVALUE SUM = 0.195930 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226460 Ha -@@ VXC = -10.474829 Ha -@@ EXC = -7.987099 Ha -@@ FOCK = -1.762279 Ha -@@ TOTAL ENERGY = -31.580085 Ha -@@ estimated error = 5.83e-13 Ha +@@ ELECTROSTATIC = -2.226484 Ha +@@ VXC = -10.474848 Ha +@@ EXC = -7.987113 Ha +@@ FOCK = -1.762278 Ha +@@ TOTAL ENERGY = -31.580058 Ha +@@ estimated error = 2.10e-13 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 0.49 scf time: 78.42 secs RMS[dV]: 6.37e-08 ] + quench: [md: 0/100 scf: 1/100 step time: 0.77 scf time: 85.55 secs RMS[dV]: 4.28e-08 ] - Finished EXX inner loop in 2 scf steps, exx step time = 6.47, vexx_rms = 4.75e-09, total energy = -31.580085 Ha + Finished EXX inner loop in 2 scf steps, exx step time = 5.71, vexx_rms = 3.25e-09, total energy = -31.580058 Ha -Diagonalization using lapack for step=0 count=221 +Diagonalization using lapack for step=0 count=226 -Diagonalization using lapack for step=0 count=222 +Diagonalization using lapack for step=0 count=227 -Diagonalization using lapack for step=0 count=223 +Diagonalization using lapack for step=0 count=228 -Diagonalization using lapack for step=0 count=224 +Diagonalization using lapack for step=0 count=229 -Diagonalization using lapack for step=0 count=225 +Diagonalization using lapack for step=0 count=230 -FERMI ENERGY = 5.91812091 eV -@@ EIGENVALUE SUM = 0.195883 Ha +FERMI ENERGY = 5.91817103 eV +@@ EIGENVALUE SUM = 0.195930 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226460 Ha -@@ VXC = -10.474829 Ha -@@ EXC = -7.987099 Ha -@@ FOCK = -1.762280 Ha -@@ TOTAL ENERGY = -31.580085 Ha +@@ ELECTROSTATIC = -2.226484 Ha +@@ VXC = -10.474848 Ha +@@ EXC = -7.987113 Ha +@@ FOCK = -1.762278 Ha +@@ TOTAL ENERGY = -31.580058 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 8 files = 3.5 Mb -WriteData: writing took 0.0 seconds, writing speed 808.750 Mbps +WriteData: writing took 0.0 seconds, writing speed 1222.056 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -8.0720 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] +[kpt 0 0 0] -8.0719 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] [kpt 0 0 1] -3.0351 [2.000] -3.0351 [2.000] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] -[kpt 0 0 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9181 [2.000] 5.9181 [2.000] -[kpt 0 0 3] 5.9181 [2.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] -[kpt 0 0 4] 7.2238 [0.000] 7.2238 [0.000] 9.2794 [0.000] 9.2794 [0.000] +[kpt 0 0 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9182 [2.000] 5.9182 [2.000] +[kpt 0 0 3] 5.9182 [2.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] +[kpt 0 0 4] 7.2238 [0.000] 9.1749 [0.000] 9.2794 [0.000] 9.2794 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 0 0] -7.7363 [2.000] -5.1464 [2.000] -2.9461 [2.000] -2.9461 [2.000] -2.9461 [2.000] -[kpt 1 0 1] -2.9461 [2.000] -0.5630 [2.000] 2.1349 [2.000] 2.1349 [2.000] 2.1349 [2.000] -[kpt 1 0 2] 2.1350 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5314 [2.000] 5.0595 [2.000] -[kpt 1 0 3] 5.0595 [2.000] 7.1256 [0.000] 8.5726 [0.000] 8.5726 [0.000] 8.5726 [0.000] -[kpt 1 0 4] 8.5726 [0.000] 8.6706 [0.000] 10.4998 [0.000] 10.4998 [0.000] +[kpt 1 0 0] -7.7362 [2.000] -5.1464 [2.000] -2.9461 [2.000] -2.9461 [2.000] -2.9461 [2.000] +[kpt 1 0 1] -2.9461 [2.000] -0.5630 [2.000] 2.1350 [2.000] 2.1350 [2.000] 2.1350 [2.000] +[kpt 1 0 2] 2.1350 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5315 [2.000] 5.0596 [2.000] +[kpt 1 0 3] 5.0596 [2.000] 7.1257 [0.000] 8.5726 [0.000] 8.5726 [0.000] 8.5726 [0.000] +[kpt 1 0 4] 8.5726 [0.000] 8.6707 [0.000] 10.4999 [0.000] 10.4999 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 0 0] -6.7447 [2.000] -6.7445 [2.000] -2.8487 [2.000] -2.8487 [2.000] -2.8487 [2.000] -[kpt 2 0 1] -2.8487 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] -[kpt 2 0 2] 2.0547 [2.000] 2.0548 [2.000] 3.8360 [2.000] 3.8360 [2.000] 3.8361 [2.000] -[kpt 2 0 3] 3.8361 [2.000] 7.6972 [0.000] 7.6973 [0.000] 9.8801 [0.000] 9.8802 [0.000] -[kpt 2 0 4] 11.5525 [0.000] 11.5527 [0.000] 11.5682 [0.000] 11.5734 [0.000] +[kpt 2 0 0] -6.7446 [2.000] -6.7444 [2.000] -2.8486 [2.000] -2.8486 [2.000] -2.8486 [2.000] +[kpt 2 0 1] -2.8486 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6646 [2.000] 1.6646 [2.000] +[kpt 2 0 2] 2.0548 [2.000] 2.0549 [2.000] 3.8361 [2.000] 3.8361 [2.000] 3.8361 [2.000] +[kpt 2 0 3] 3.8361 [2.000] 7.6972 [0.000] 7.6973 [0.000] 9.8802 [0.000] 9.8802 [0.000] +[kpt 2 0 4] 11.0079 [0.000] 11.0079 [0.000] 11.0079 [0.000] 11.0079 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 0 0] -7.4081 [2.000] -4.9085 [2.000] -4.9085 [2.000] -3.5454 [2.000] -2.3274 [2.000] -[kpt 3 0 1] -0.8273 [2.000] -0.8273 [2.000] 1.1592 [2.000] 2.2101 [2.000] 2.2101 [2.000] -[kpt 3 0 2] 2.8727 [2.000] 2.8727 [2.000] 3.0007 [2.000] 3.2102 [2.000] 4.1828 [2.000] -[kpt 3 0 3] 5.5971 [2.000] 7.7708 [0.000] 8.5507 [0.000] 8.5507 [0.000] 9.3148 [0.000] -[kpt 3 0 4] 9.3148 [0.000] 9.9046 [0.000] 9.9165 [0.000] 10.0716 [0.000] +[kpt 3 0 0] -7.4081 [2.000] -4.9084 [2.000] -4.9084 [2.000] -3.5453 [2.000] -2.3273 [2.000] +[kpt 3 0 1] -0.8272 [2.000] -0.8272 [2.000] 1.1592 [2.000] 2.2102 [2.000] 2.2102 [2.000] +[kpt 3 0 2] 2.8727 [2.000] 2.8727 [2.000] 3.0008 [2.000] 3.2103 [2.000] 4.1828 [2.000] +[kpt 3 0 3] 5.5971 [2.000] 7.7708 [0.000] 8.5507 [0.000] 8.5507 [0.000] 9.3149 [0.000] +[kpt 3 0 4] 9.3149 [0.000] 9.9046 [0.000] 9.9166 [0.000] 10.0716 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 0 0] -6.4435 [2.000] -6.4433 [2.000] -4.2818 [2.000] -4.2817 [2.000] -1.5451 [2.000] -[kpt 4 0 1] -1.5451 [2.000] 1.1470 [2.000] 1.1470 [2.000] 1.2488 [2.000] 1.2488 [2.000] -[kpt 4 0 2] 2.9614 [2.000] 2.9614 [2.000] 3.0767 [2.000] 3.0768 [2.000] 4.3654 [2.000] -[kpt 4 0 3] 4.3655 [2.000] 9.1101 [0.000] 9.1102 [0.000] 9.5620 [0.000] 9.5621 [0.000] -[kpt 4 0 4] 10.8452 [0.000] 10.8507 [0.000] 11.3898 [0.000] 11.3899 [0.000] +[kpt 4 0 0] -6.4434 [2.000] -6.4433 [2.000] -4.2817 [2.000] -4.2817 [2.000] -1.5451 [2.000] +[kpt 4 0 1] -1.5451 [2.000] 1.1470 [2.000] 1.1471 [2.000] 1.2488 [2.000] 1.2488 [2.000] +[kpt 4 0 2] 2.9614 [2.000] 2.9615 [2.000] 3.0768 [2.000] 3.0768 [2.000] 4.3655 [2.000] +[kpt 4 0 3] 4.3655 [2.000] 9.1101 [0.000] 9.1102 [0.000] 9.5621 [0.000] 9.5621 [0.000] +[kpt 4 0 4] 10.8294 [0.000] 10.8407 [0.000] 10.9632 [0.000] 11.3900 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 0 0] -5.5770 [2.000] -5.5770 [2.000] -5.5770 [2.000] -5.5768 [2.000] -0.2508 [2.000] +[kpt 5 0 0] -5.5769 [2.000] -5.5769 [2.000] -5.5769 [2.000] -5.5768 [2.000] -0.2507 [2.000] [kpt 5 0 1] -0.2507 [2.000] -0.2507 [2.000] -0.2507 [2.000] 1.7955 [2.000] 1.7955 [2.000] [kpt 5 0 2] 1.7955 [2.000] 1.7956 [2.000] 4.4514 [2.000] 4.4514 [2.000] 4.4514 [2.000] -[kpt 5 0 3] 4.4514 [2.000] 9.1705 [0.000] 9.1705 [0.000] 9.1707 [0.000] 9.1707 [0.000] -[kpt 5 0 4] 11.7518 [0.000] 11.7518 [0.000] 11.7518 [0.000] 11.7519 [0.000] +[kpt 5 0 3] 4.4514 [2.000] 9.1706 [0.000] 9.1706 [0.000] 9.1708 [0.000] 9.1708 [0.000] +[kpt 5 0 4] 11.7519 [0.000] 11.7519 [0.000] 11.7519 [0.000] 11.7519 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 0 0] -7.0908 [2.000] -4.7619 [2.000] -4.7619 [2.000] -4.7619 [2.000] -1.3123 [2.000] +[kpt 6 0 0] -7.0908 [2.000] -4.7618 [2.000] -4.7618 [2.000] -4.7618 [2.000] -1.3123 [2.000] [kpt 6 0 1] -1.3123 [2.000] -1.3123 [2.000] 1.5806 [2.000] 2.0354 [2.000] 2.0354 [2.000] -[kpt 6 0 2] 2.0354 [2.000] 3.4636 [2.000] 3.4636 [2.000] 3.4636 [2.000] 5.0923 [2.000] -[kpt 6 0 3] 5.0923 [2.000] 8.1167 [0.000] 8.1167 [0.000] 8.1167 [0.000] 8.8123 [0.000] +[kpt 6 0 2] 2.0354 [2.000] 3.4637 [2.000] 3.4637 [2.000] 3.4637 [2.000] 5.0923 [2.000] +[kpt 6 0 3] 5.0923 [2.000] 8.1168 [0.000] 8.1168 [0.000] 8.1168 [0.000] 8.8124 [0.000] [kpt 6 0 4] 10.2897 [0.000] 10.2897 [0.000] 11.2552 [0.000] 11.2552 [0.000] @@ -3594,195 +3871,372 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 0 0] -6.1684 [2.000] -6.1682 [2.000] -4.5850 [2.000] -4.5850 [2.000] -1.7790 [2.000] -[kpt 7 0 1] -1.7790 [2.000] -0.0045 [2.000] -0.0045 [2.000] 2.1314 [2.000] 2.1314 [2.000] -[kpt 7 0 2] 3.5419 [2.000] 3.5419 [2.000] 3.9529 [2.000] 3.9530 [2.000] 4.1689 [2.000] -[kpt 7 0 3] 4.1690 [2.000] 8.9282 [0.000] 8.9283 [0.000] 9.8118 [0.000] 9.8118 [0.000] -[kpt 7 0 4] 9.8571 [0.000] 9.8571 [0.000] 10.4879 [0.000] 10.4880 [0.000] +[kpt 7 0 0] -6.1683 [2.000] -6.1682 [2.000] -4.5849 [2.000] -4.5849 [2.000] -1.7789 [2.000] +[kpt 7 0 1] -1.7789 [2.000] -0.0044 [2.000] -0.0044 [2.000] 2.1314 [2.000] 2.1314 [2.000] +[kpt 7 0 2] 3.5420 [2.000] 3.5420 [2.000] 3.9530 [2.000] 3.9531 [2.000] 4.1690 [2.000] +[kpt 7 0 3] 4.1690 [2.000] 8.9283 [0.000] 8.9284 [0.000] 9.8118 [0.000] 9.8118 [0.000] +[kpt 7 0 4] 9.8572 [0.000] 9.8572 [0.000] 10.4880 [0.000] 10.4880 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 0 0] -5.4241 [2.000] -5.4241 [2.000] -5.4241 [2.000] -5.4239 [2.000] -1.2860 [2.000] +[kpt 8 0 0] -5.4240 [2.000] -5.4240 [2.000] -5.4240 [2.000] -5.4238 [2.000] -1.2860 [2.000] [kpt 8 0 1] -1.2860 [2.000] -1.2860 [2.000] -1.2860 [2.000] 3.2413 [2.000] 3.2413 [2.000] [kpt 8 0 2] 3.2413 [2.000] 3.2413 [2.000] 4.5162 [2.000] 4.5162 [2.000] 4.5162 [2.000] -[kpt 8 0 3] 4.5162 [2.000] 9.1152 [0.000] 9.1153 [0.000] 9.1154 [0.000] 9.1154 [0.000] -[kpt 8 0 4] 10.6707 [0.000] 10.6708 [0.000] 10.6711 [0.000] 10.6712 [0.000] +[kpt 8 0 3] 4.5162 [2.000] 9.1153 [0.000] 9.1154 [0.000] 9.1155 [0.000] 9.1155 [0.000] +[kpt 8 0 4] 10.6648 [0.000] 10.6659 [0.000] 10.6712 [0.000] 10.6712 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 0 0] -5.2395 [2.000] -5.2395 [2.000] -5.2395 [2.000] -5.2394 [2.000] -1.9757 [2.000] -[kpt 9 0 1] -1.9757 [2.000] -1.9757 [2.000] -1.9756 [2.000] 4.5852 [2.000] 4.5852 [2.000] +[kpt 9 0 0] -5.2395 [2.000] -5.2395 [2.000] -5.2395 [2.000] -5.2393 [2.000] -1.9756 [2.000] +[kpt 9 0 1] -1.9756 [2.000] -1.9756 [2.000] -1.9756 [2.000] 4.5852 [2.000] 4.5852 [2.000] [kpt 9 0 2] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] -[kpt 9 0 3] 4.5852 [2.000] 8.2901 [0.000] 8.2904 [0.000] 8.2904 [0.000] 8.2904 [0.000] -[kpt 9 0 4] 10.0794 [0.000] 10.0794 [0.000] 10.0794 [0.000] 10.0794 [0.000] +[kpt 9 0 3] 4.5852 [2.000] 8.2901 [0.000] 8.2905 [0.000] 8.2905 [0.000] 8.2905 [0.000] +[kpt 9 0 4] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] + + + +Total charge in supercell = 32.00000000 + quench: [md: 0/100 scf: 0/100 step time: 0.80 scf time: 90.68 secs RMS[dV]: ******** ] + + +average potential = -1.87e-16 + +Diagonalization using lapack for step=1 count=231 + + +Diagonalization using lapack for step=1 count=232 + + +Diagonalization using lapack for step=1 count=233 + + +Diagonalization using lapack for step=1 count=234 + + +Diagonalization using lapack for step=1 count=235 + + +FERMI ENERGY = 5.91817120 eV +@@ EIGENVALUE SUM = 0.195930 Ha +@@ ION_ION = -33.799517 Ha +@@ ELECTROSTATIC = -2.226484 Ha +@@ VXC = -10.474848 Ha +@@ EXC = -7.987113 Ha +@@ FOCK = -1.762278 Ha +@@ TOTAL ENERGY = -31.580058 Ha +@@ estimated error = 4.00e-14 Ha +Charge density mixing: Linear with a constant of 0.50 + quench: [md: 0/100 scf: 1/100 step time: 0.79 scf time: 91.47 secs RMS[dV]: 1.84e-08 ] + + + Finished EXX inner loop in 2 scf steps, exx step time = 5.91, vexx_rms = 1.53e-09, total energy = -31.580058 Ha + +Diagonalization using lapack for step=0 count=236 + + +Diagonalization using lapack for step=0 count=237 + + +Diagonalization using lapack for step=0 count=238 + + +Diagonalization using lapack for step=0 count=239 + + +Diagonalization using lapack for step=0 count=240 + + +FERMI ENERGY = 5.91817116 eV +@@ EIGENVALUE SUM = 0.195930 Ha +@@ ION_ION = -33.799517 Ha +@@ ELECTROSTATIC = -2.226485 Ha +@@ VXC = -10.474849 Ha +@@ EXC = -7.987113 Ha +@@ FOCK = -1.762278 Ha +@@ TOTAL ENERGY = -31.580058 Ha +@@ estimated error = **************** +Charge density mixing: Linear with a constant of 0.50 +WriteRestart: Restart file Waves/wave.out opened... +WriteData: total size of each of the 8 files = 3.5 Mb +WriteData: writing took 0.0 seconds, writing speed 1358.952 Mbps +WriteRestart: writing took 0.0 seconds + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 + +[kpt 0 0 0] -8.0719 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] +[kpt 0 0 1] -3.0351 [2.000] -3.0351 [2.000] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] +[kpt 0 0 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9182 [2.000] 5.9182 [2.000] +[kpt 0 0 3] 5.9182 [2.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] +[kpt 0 0 4] 7.2238 [0.000] 9.1153 [0.000] 9.2794 [0.000] 9.2794 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 + +[kpt 1 0 0] -7.7362 [2.000] -5.1464 [2.000] -2.9461 [2.000] -2.9461 [2.000] -2.9461 [2.000] +[kpt 1 0 1] -2.9461 [2.000] -0.5630 [2.000] 2.1350 [2.000] 2.1350 [2.000] 2.1350 [2.000] +[kpt 1 0 2] 2.1350 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5315 [2.000] 5.0596 [2.000] +[kpt 1 0 3] 5.0596 [2.000] 7.1257 [0.000] 8.5726 [0.000] 8.5726 [0.000] 8.5726 [0.000] +[kpt 1 0 4] 8.5726 [0.000] 8.6707 [0.000] 10.4998 [0.000] 10.4999 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 + +[kpt 2 0 0] -6.7446 [2.000] -6.7444 [2.000] -2.8486 [2.000] -2.8486 [2.000] -2.8486 [2.000] +[kpt 2 0 1] -2.8486 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6646 [2.000] 1.6646 [2.000] +[kpt 2 0 2] 2.0548 [2.000] 2.0549 [2.000] 3.8361 [2.000] 3.8361 [2.000] 3.8361 [2.000] +[kpt 2 0 3] 3.8361 [2.000] 7.6972 [0.000] 7.6973 [0.000] 9.8802 [0.000] 9.8802 [0.000] +[kpt 2 0 4] 11.0079 [0.000] 11.0079 [0.000] 11.0079 [0.000] 11.0079 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 + +[kpt 3 0 0] -7.4081 [2.000] -4.9084 [2.000] -4.9084 [2.000] -3.5453 [2.000] -2.3273 [2.000] +[kpt 3 0 1] -0.8272 [2.000] -0.8272 [2.000] 1.1592 [2.000] 2.2102 [2.000] 2.2102 [2.000] +[kpt 3 0 2] 2.8727 [2.000] 2.8727 [2.000] 3.0008 [2.000] 3.2103 [2.000] 4.1828 [2.000] +[kpt 3 0 3] 5.5971 [2.000] 7.7708 [0.000] 8.5507 [0.000] 8.5507 [0.000] 9.3149 [0.000] +[kpt 3 0 4] 9.3149 [0.000] 9.9046 [0.000] 9.9166 [0.000] 10.0716 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 + +[kpt 4 0 0] -6.4434 [2.000] -6.4433 [2.000] -4.2817 [2.000] -4.2817 [2.000] -1.5451 [2.000] +[kpt 4 0 1] -1.5451 [2.000] 1.1470 [2.000] 1.1471 [2.000] 1.2488 [2.000] 1.2488 [2.000] +[kpt 4 0 2] 2.9614 [2.000] 2.9615 [2.000] 3.0768 [2.000] 3.0768 [2.000] 4.3655 [2.000] +[kpt 4 0 3] 4.3655 [2.000] 9.1101 [0.000] 9.1102 [0.000] 9.5621 [0.000] 9.5621 [0.000] +[kpt 4 0 4] 10.8294 [0.000] 10.8404 [0.000] 10.9632 [0.000] 11.3900 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 + +[kpt 5 0 0] -5.5769 [2.000] -5.5769 [2.000] -5.5769 [2.000] -5.5768 [2.000] -0.2507 [2.000] +[kpt 5 0 1] -0.2507 [2.000] -0.2507 [2.000] -0.2507 [2.000] 1.7955 [2.000] 1.7955 [2.000] +[kpt 5 0 2] 1.7955 [2.000] 1.7956 [2.000] 4.4514 [2.000] 4.4514 [2.000] 4.4514 [2.000] +[kpt 5 0 3] 4.4514 [2.000] 9.1706 [0.000] 9.1706 [0.000] 9.1708 [0.000] 9.1708 [0.000] +[kpt 5 0 4] 11.7519 [0.000] 11.7519 [0.000] 11.7519 [0.000] 11.7519 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 + +[kpt 6 0 0] -7.0908 [2.000] -4.7618 [2.000] -4.7618 [2.000] -4.7618 [2.000] -1.3123 [2.000] +[kpt 6 0 1] -1.3123 [2.000] -1.3123 [2.000] 1.5806 [2.000] 2.0354 [2.000] 2.0354 [2.000] +[kpt 6 0 2] 2.0354 [2.000] 3.4637 [2.000] 3.4637 [2.000] 3.4637 [2.000] 5.0923 [2.000] +[kpt 6 0 3] 5.0923 [2.000] 8.1168 [0.000] 8.1168 [0.000] 8.1168 [0.000] 8.8124 [0.000] +[kpt 6 0 4] 10.2897 [0.000] 10.2897 [0.000] 11.2552 [0.000] 11.2552 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 + +[kpt 7 0 0] -6.1683 [2.000] -6.1682 [2.000] -4.5849 [2.000] -4.5849 [2.000] -1.7789 [2.000] +[kpt 7 0 1] -1.7789 [2.000] -0.0044 [2.000] -0.0044 [2.000] 2.1314 [2.000] 2.1314 [2.000] +[kpt 7 0 2] 3.5420 [2.000] 3.5420 [2.000] 3.9530 [2.000] 3.9531 [2.000] 4.1690 [2.000] +[kpt 7 0 3] 4.1690 [2.000] 8.9283 [0.000] 8.9284 [0.000] 9.8118 [0.000] 9.8118 [0.000] +[kpt 7 0 4] 9.8572 [0.000] 9.8572 [0.000] 10.4880 [0.000] 10.4880 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 + +[kpt 8 0 0] -5.4240 [2.000] -5.4240 [2.000] -5.4240 [2.000] -5.4238 [2.000] -1.2860 [2.000] +[kpt 8 0 1] -1.2860 [2.000] -1.2860 [2.000] -1.2860 [2.000] 3.2413 [2.000] 3.2413 [2.000] +[kpt 8 0 2] 3.2413 [2.000] 3.2413 [2.000] 4.5162 [2.000] 4.5162 [2.000] 4.5162 [2.000] +[kpt 8 0 3] 4.5162 [2.000] 9.1153 [0.000] 9.1154 [0.000] 9.1155 [0.000] 9.1155 [0.000] +[kpt 8 0 4] 10.6645 [0.000] 10.6656 [0.000] 10.6712 [0.000] 10.6712 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 + +[kpt 9 0 0] -5.2395 [2.000] -5.2395 [2.000] -5.2395 [2.000] -5.2393 [2.000] -1.9756 [2.000] +[kpt 9 0 1] -1.9756 [2.000] -1.9756 [2.000] -1.9756 [2.000] 4.5852 [2.000] 4.5852 [2.000] +[kpt 9 0 2] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] +[kpt 9 0 3] 4.5852 [2.000] 8.2901 [0.000] 8.2905 [0.000] 8.2905 [0.000] 8.2905 [0.000] +[kpt 9 0 4] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.43 scf time: 84.38 secs RMS[dV]: 1.52e-08 ] + quench: [md: 0/100 scf: 0/100 step time: 0.75 scf time: 96.54 secs RMS[dV]: ******** ] -average potential = 5.02e-16 +average potential = -3.60e-16 -Diagonalization using lapack for step=1 count=226 +Diagonalization using lapack for step=1 count=241 -Diagonalization using lapack for step=1 count=227 +Diagonalization using lapack for step=1 count=242 -Diagonalization using lapack for step=1 count=228 +Diagonalization using lapack for step=1 count=243 -Diagonalization using lapack for step=1 count=229 +Diagonalization using lapack for step=1 count=244 -Diagonalization using lapack for step=1 count=230 +Diagonalization using lapack for step=1 count=245 -FERMI ENERGY = 5.91812123 eV -@@ EIGENVALUE SUM = 0.195883 Ha +FERMI ENERGY = 5.91817125 eV +@@ EIGENVALUE SUM = 0.195930 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226461 Ha -@@ VXC = -10.474829 Ha -@@ EXC = -7.987099 Ha -@@ FOCK = -1.762280 Ha -@@ TOTAL ENERGY = -31.580085 Ha -@@ estimated error = 1.11e-13 Ha +@@ ELECTROSTATIC = -2.226485 Ha +@@ VXC = -10.474849 Ha +@@ EXC = -7.987113 Ha +@@ FOCK = -1.762278 Ha +@@ TOTAL ENERGY = -31.580058 Ha +@@ estimated error = 8.50e-15 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 0.44 scf time: 84.82 secs RMS[dV]: 2.78e-08 ] + quench: [md: 0/100 scf: 1/100 step time: 0.78 scf time: 97.32 secs RMS[dV]: 8.44e-09 ] - Finished EXX outer loop in 11 exx steps, elapsed time = 90.38, vexx_rms = 2.22e-09, total energy = -31.580085 Ha + Finished EXX outer loop in 13 exx steps, elapsed time = 101.60, vexx_rms = 7.84e-10, total energy = -31.580058 Ha - Convergence criterion reached: potential RMS (2.78e-08) is lower than threshold (1.00e-07) + Convergence criterion reached: potential RMS (8.44e-09) is lower than threshold (1.00e-07) potential convergence has been achieved. stopping ... -[ 0 2 52 91 ] Quench.cpp: final total energy from eig sum = -31.58008457 Ha +[ 0 2 56 103 ] common_prototypes1.h: +final total energy from eig sum = -31.58005787 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 2 0] -8.0720 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] +[kpt 0 2 0] -8.0719 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] [kpt 0 2 1] -3.0351 [2.000] -3.0351 [2.000] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] -[kpt 0 2 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9181 [2.000] 5.9181 [2.000] -[kpt 0 2 3] 5.9181 [2.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] -[kpt 0 2 4] 7.2238 [0.000] 7.2238 [0.000] 9.2794 [0.000] 9.2794 [0.000] +[kpt 0 2 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9182 [2.000] 5.9182 [2.000] +[kpt 0 2 3] 5.9182 [2.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] +[kpt 0 2 4] 7.2238 [0.000] 9.0803 [0.000] 9.2794 [0.000] 9.2794 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 2 0] -7.7363 [2.000] -5.1464 [2.000] -2.9461 [2.000] -2.9461 [2.000] -2.9461 [2.000] -[kpt 1 2 1] -2.9461 [2.000] -0.5630 [2.000] 2.1349 [2.000] 2.1349 [2.000] 2.1349 [2.000] -[kpt 1 2 2] 2.1350 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5314 [2.000] 5.0595 [2.000] -[kpt 1 2 3] 5.0595 [2.000] 7.1256 [0.000] 8.5726 [0.000] 8.5726 [0.000] 8.5726 [0.000] -[kpt 1 2 4] 8.5726 [0.000] 8.6706 [0.000] 10.4998 [0.000] 10.4998 [0.000] +[kpt 1 2 0] -7.7362 [2.000] -5.1464 [2.000] -2.9461 [2.000] -2.9461 [2.000] -2.9461 [2.000] +[kpt 1 2 1] -2.9461 [2.000] -0.5630 [2.000] 2.1350 [2.000] 2.1350 [2.000] 2.1350 [2.000] +[kpt 1 2 2] 2.1350 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5315 [2.000] 5.0596 [2.000] +[kpt 1 2 3] 5.0596 [2.000] 7.1257 [0.000] 8.5726 [0.000] 8.5726 [0.000] 8.5726 [0.000] +[kpt 1 2 4] 8.5726 [0.000] 8.6707 [0.000] 10.4998 [0.000] 10.4999 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 2 0] -6.7447 [2.000] -6.7445 [2.000] -2.8487 [2.000] -2.8487 [2.000] -2.8487 [2.000] -[kpt 2 2 1] -2.8487 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] -[kpt 2 2 2] 2.0547 [2.000] 2.0548 [2.000] 3.8360 [2.000] 3.8360 [2.000] 3.8361 [2.000] -[kpt 2 2 3] 3.8361 [2.000] 7.6972 [0.000] 7.6973 [0.000] 9.8801 [0.000] 9.8802 [0.000] -[kpt 2 2 4] 11.5310 [0.000] 11.5315 [0.000] 11.5471 [0.000] 11.5521 [0.000] +[kpt 2 2 0] -6.7446 [2.000] -6.7444 [2.000] -2.8486 [2.000] -2.8486 [2.000] -2.8486 [2.000] +[kpt 2 2 1] -2.8486 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6646 [2.000] 1.6646 [2.000] +[kpt 2 2 2] 2.0548 [2.000] 2.0549 [2.000] 3.8361 [2.000] 3.8361 [2.000] 3.8361 [2.000] +[kpt 2 2 3] 3.8361 [2.000] 7.6972 [0.000] 7.6973 [0.000] 9.8802 [0.000] 9.8802 [0.000] +[kpt 2 2 4] 11.0079 [0.000] 11.0079 [0.000] 11.0079 [0.000] 11.0079 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 2 0] -7.4081 [2.000] -4.9085 [2.000] -4.9085 [2.000] -3.5454 [2.000] -2.3273 [2.000] -[kpt 3 2 1] -0.8273 [2.000] -0.8273 [2.000] 1.1592 [2.000] 2.2101 [2.000] 2.2101 [2.000] -[kpt 3 2 2] 2.8727 [2.000] 2.8727 [2.000] 3.0007 [2.000] 3.2102 [2.000] 4.1828 [2.000] -[kpt 3 2 3] 5.5971 [2.000] 7.7708 [0.000] 8.5507 [0.000] 8.5507 [0.000] 9.3148 [0.000] -[kpt 3 2 4] 9.3148 [0.000] 9.9046 [0.000] 9.9165 [0.000] 10.0716 [0.000] +[kpt 3 2 0] -7.4081 [2.000] -4.9084 [2.000] -4.9084 [2.000] -3.5453 [2.000] -2.3273 [2.000] +[kpt 3 2 1] -0.8272 [2.000] -0.8272 [2.000] 1.1592 [2.000] 2.2102 [2.000] 2.2102 [2.000] +[kpt 3 2 2] 2.8727 [2.000] 2.8727 [2.000] 3.0008 [2.000] 3.2103 [2.000] 4.1828 [2.000] +[kpt 3 2 3] 5.5971 [2.000] 7.7708 [0.000] 8.5507 [0.000] 8.5507 [0.000] 9.3149 [0.000] +[kpt 3 2 4] 9.3149 [0.000] 9.9046 [0.000] 9.9166 [0.000] 10.0716 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 2 0] -6.4435 [2.000] -6.4433 [2.000] -4.2818 [2.000] -4.2817 [2.000] -1.5451 [2.000] -[kpt 4 2 1] -1.5451 [2.000] 1.1470 [2.000] 1.1470 [2.000] 1.2488 [2.000] 1.2488 [2.000] -[kpt 4 2 2] 2.9614 [2.000] 2.9614 [2.000] 3.0767 [2.000] 3.0768 [2.000] 4.3654 [2.000] -[kpt 4 2 3] 4.3655 [2.000] 9.1101 [0.000] 9.1102 [0.000] 9.5620 [0.000] 9.5621 [0.000] -[kpt 4 2 4] 10.8453 [0.000] 10.8502 [0.000] 11.3898 [0.000] 11.3899 [0.000] +[kpt 4 2 0] -6.4434 [2.000] -6.4433 [2.000] -4.2817 [2.000] -4.2817 [2.000] -1.5451 [2.000] +[kpt 4 2 1] -1.5451 [2.000] 1.1470 [2.000] 1.1471 [2.000] 1.2488 [2.000] 1.2488 [2.000] +[kpt 4 2 2] 2.9614 [2.000] 2.9615 [2.000] 3.0768 [2.000] 3.0768 [2.000] 4.3655 [2.000] +[kpt 4 2 3] 4.3655 [2.000] 9.1101 [0.000] 9.1102 [0.000] 9.5621 [0.000] 9.5621 [0.000] +[kpt 4 2 4] 10.8294 [0.000] 10.8404 [0.000] 10.9632 [0.000] 11.3900 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 2 0] -5.5770 [2.000] -5.5770 [2.000] -5.5770 [2.000] -5.5768 [2.000] -0.2508 [2.000] +[kpt 5 2 0] -5.5769 [2.000] -5.5769 [2.000] -5.5769 [2.000] -5.5768 [2.000] -0.2507 [2.000] [kpt 5 2 1] -0.2507 [2.000] -0.2507 [2.000] -0.2507 [2.000] 1.7955 [2.000] 1.7955 [2.000] [kpt 5 2 2] 1.7955 [2.000] 1.7956 [2.000] 4.4514 [2.000] 4.4514 [2.000] 4.4514 [2.000] -[kpt 5 2 3] 4.4514 [2.000] 9.1705 [0.000] 9.1705 [0.000] 9.1707 [0.000] 9.1707 [0.000] -[kpt 5 2 4] 11.7518 [0.000] 11.7518 [0.000] 11.7518 [0.000] 11.7519 [0.000] +[kpt 5 2 3] 4.4514 [2.000] 9.1706 [0.000] 9.1706 [0.000] 9.1708 [0.000] 9.1708 [0.000] +[kpt 5 2 4] 11.7519 [0.000] 11.7519 [0.000] 11.7519 [0.000] 11.7519 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 2 0] -7.0908 [2.000] -4.7619 [2.000] -4.7619 [2.000] -4.7619 [2.000] -1.3123 [2.000] +[kpt 6 2 0] -7.0908 [2.000] -4.7618 [2.000] -4.7618 [2.000] -4.7618 [2.000] -1.3123 [2.000] [kpt 6 2 1] -1.3123 [2.000] -1.3123 [2.000] 1.5806 [2.000] 2.0354 [2.000] 2.0354 [2.000] -[kpt 6 2 2] 2.0354 [2.000] 3.4636 [2.000] 3.4636 [2.000] 3.4636 [2.000] 5.0923 [2.000] -[kpt 6 2 3] 5.0923 [2.000] 8.1167 [0.000] 8.1167 [0.000] 8.1167 [0.000] 8.8123 [0.000] -[kpt 6 2 4] 10.2897 [0.000] 10.2897 [0.000] 11.2551 [0.000] 11.2551 [0.000] +[kpt 6 2 2] 2.0354 [2.000] 3.4637 [2.000] 3.4637 [2.000] 3.4637 [2.000] 5.0923 [2.000] +[kpt 6 2 3] 5.0923 [2.000] 8.1168 [0.000] 8.1168 [0.000] 8.1168 [0.000] 8.8124 [0.000] +[kpt 6 2 4] 10.2897 [0.000] 10.2897 [0.000] 11.2552 [0.000] 11.2552 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 2 0] -6.1684 [2.000] -6.1682 [2.000] -4.5850 [2.000] -4.5850 [2.000] -1.7790 [2.000] -[kpt 7 2 1] -1.7790 [2.000] -0.0045 [2.000] -0.0045 [2.000] 2.1314 [2.000] 2.1314 [2.000] -[kpt 7 2 2] 3.5419 [2.000] 3.5419 [2.000] 3.9529 [2.000] 3.9530 [2.000] 4.1689 [2.000] -[kpt 7 2 3] 4.1690 [2.000] 8.9282 [0.000] 8.9283 [0.000] 9.8118 [0.000] 9.8118 [0.000] -[kpt 7 2 4] 9.8571 [0.000] 9.8571 [0.000] 10.4879 [0.000] 10.4880 [0.000] +[kpt 7 2 0] -6.1683 [2.000] -6.1682 [2.000] -4.5849 [2.000] -4.5849 [2.000] -1.7789 [2.000] +[kpt 7 2 1] -1.7789 [2.000] -0.0044 [2.000] -0.0044 [2.000] 2.1314 [2.000] 2.1314 [2.000] +[kpt 7 2 2] 3.5420 [2.000] 3.5420 [2.000] 3.9530 [2.000] 3.9531 [2.000] 4.1690 [2.000] +[kpt 7 2 3] 4.1690 [2.000] 8.9283 [0.000] 8.9284 [0.000] 9.8118 [0.000] 9.8118 [0.000] +[kpt 7 2 4] 9.8572 [0.000] 9.8572 [0.000] 10.4880 [0.000] 10.4880 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 2 0] -5.4241 [2.000] -5.4241 [2.000] -5.4241 [2.000] -5.4239 [2.000] -1.2860 [2.000] +[kpt 8 2 0] -5.4240 [2.000] -5.4240 [2.000] -5.4240 [2.000] -5.4238 [2.000] -1.2860 [2.000] [kpt 8 2 1] -1.2860 [2.000] -1.2860 [2.000] -1.2860 [2.000] 3.2413 [2.000] 3.2413 [2.000] [kpt 8 2 2] 3.2413 [2.000] 3.2413 [2.000] 4.5162 [2.000] 4.5162 [2.000] 4.5162 [2.000] -[kpt 8 2 3] 4.5162 [2.000] 9.1152 [0.000] 9.1153 [0.000] 9.1154 [0.000] 9.1155 [0.000] -[kpt 8 2 4] 10.6708 [0.000] 10.6709 [0.000] 10.6711 [0.000] 10.6712 [0.000] +[kpt 8 2 3] 4.5162 [2.000] 9.1153 [0.000] 9.1154 [0.000] 9.1155 [0.000] 9.1155 [0.000] +[kpt 8 2 4] 10.6645 [0.000] 10.6656 [0.000] 10.6712 [0.000] 10.6712 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 2 0] -5.2395 [2.000] -5.2395 [2.000] -5.2395 [2.000] -5.2394 [2.000] -1.9757 [2.000] -[kpt 9 2 1] -1.9757 [2.000] -1.9757 [2.000] -1.9756 [2.000] 4.5852 [2.000] 4.5852 [2.000] +[kpt 9 2 0] -5.2395 [2.000] -5.2395 [2.000] -5.2395 [2.000] -5.2393 [2.000] -1.9756 [2.000] +[kpt 9 2 1] -1.9756 [2.000] -1.9756 [2.000] -1.9756 [2.000] 4.5852 [2.000] 4.5852 [2.000] [kpt 9 2 2] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] -[kpt 9 2 3] 4.5852 [2.000] 8.2901 [0.000] 8.2904 [0.000] 8.2904 [0.000] 8.2904 [0.000] -[kpt 9 2 4] 10.0794 [0.000] 10.0794 [0.000] 10.0794 [0.000] 10.0794 [0.000] +[kpt 9 2 3] 4.5852 [2.000] 8.2901 [0.000] 8.2905 [0.000] 8.2905 [0.000] 8.2905 [0.000] +[kpt 9 2 4] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] Total charge in supercell = 32.00000000 - volume and energy per atom = 19.65685015 -107.41722796 eV + volume and energy per atom = 19.65685015 -107.41713716 eV - Vdd took 0.000044 seconds + Vdd took 0.000045 seconds WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 8 files = 3.5 Mb -WriteData: writing took 0.0 seconds, writing speed 672.097 Mbps +WriteData: writing took 0.0 seconds, writing speed 1093.265 Mbps WriteRestart: writing took 0.0 seconds @@ -3808,32 +4262,32 @@ WriteRestart: writing took 0.0 seconds max FY = 0.00000000 Ha/a0 (ion 5) max FZ = 0.00000000 Ha/a0 (ion 5) max F[x,y,z] = 0.00000000 Ha/a0 - max |F| = 0.00000000 Ha/a0 (ion 5) + max |F| = 0.00000000 Ha/a0 (ion 1) WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 8 files = 3.5 Mb -WriteData: writing took 0.0 seconds, writing speed 1112.585 Mbps +WriteData: writing took 0.0 seconds, writing speed 2215.718 Mbps WriteRestart: writing took 0.0 seconds --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 91.29 45.64 +1-TOTAL 102.95 51.48 ----------------------------------------------------------------------------- - 1-TOTAL: Init 0.77 0.39 - 1-TOTAL: run 90.52 45.26 + 1-TOTAL: Init 1.15 0.57 + 1-TOTAL: run 101.81 50.90 --------------------------------------------------------------------------- - 1-TOTAL: run: Force 0.07 0.04 - 1-TOTAL: run: Scf steps 22.20 11.10 + 1-TOTAL: run: Force 0.06 0.03 + 1-TOTAL: run: Scf steps 40.59 20.29 -2-Force 0.07 0.04 +2-Force 0.06 0.03 ----------------------------------------------------------------------------- 2-Force: core correction 0.00 0.00 2-Force: corrections 0.02 0.01 2-Force: ion-ion 0.01 0.00 - 2-Force: local 0.01 0.00 - 2-Force: non-local 0.04 0.02 + 2-Force: local 0.00 0.00 + 2-Force: non-local 0.03 0.01 2-Force: non-local-betaxpsi 0.01 0.00 2-Force: non-local-get gamma 0.00 0.00 2-Force: non-local-nlforce_par_Q 0.00 0.00 @@ -3843,129 +4297,128 @@ WriteRestart: writing took 0.0 seconds 2-Force: non-local-veff grad 0.00 0.00 2-Force: symmetrization 0.00 0.00 -2-Init 0.77 0.39 +2-Init 1.15 0.57 ----------------------------------------------------------------------------- - 2-Init: GetNewRho 0.06 0.03 - 2-Init: KpointClass 0.40 0.20 + 2-Init: KpointClass 0.53 0.27 2-Init: LcaoGetPsi 0.02 0.01 2-Init: LcaoGetRho 0.02 0.01 - 2-Init: ReinitIonicPotentials 0.05 0.02 - 2-Init: betaxpsi 0.01 0.01 + 2-Init: ReinitIonicPotentials 0.04 0.02 + 2-Init: betaxpsi 0.05 0.03 2-Init: exchange/correlation 0.01 0.00 2-Init: hartree 0.00 0.00 2-Init: normalization 0.00 0.00 - 2-Init: radial potentials 0.11 0.05 - 2-Init: subdiag 0.05 0.03 + 2-Init: radial potentials 0.08 0.04 + 2-Init: subdiag 0.24 0.12 2-Init: weights 0.00 0.00 -2-Scf steps 22.20 11.10 +2-Scf steps 40.59 20.29 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 2.03 1.01 - 2-Scf steps: GetNewRho 2.65 1.33 - 2-Scf steps: Hartree 0.25 0.12 - 2-Scf steps: MgridSubspace 16.30 8.15 - 2-Scf steps: MixRho 0.01 0.00 + 2-Scf steps: Davidson 3.41 1.70 + 2-Scf steps: GetNewRho 5.19 2.59 + 2-Scf steps: Hartree 0.22 0.11 + 2-Scf steps: MgridSubspace 25.88 12.94 + 2-Scf steps: MixRho 0.09 0.05 2-Scf steps: exchange/correlation 0.50 0.25 -3-MgridSubspace 16.30 8.15 +3-MgridSubspace 25.88 12.94 ----------------------------------------------------------------------------- - 3-MgridSubspace: AppNls 0.57 0.29 - 3-MgridSubspace: Beta x psi 1.04 0.52 - 3-MgridSubspace: Diagonalization 1.33 0.67 - 3-MgridSubspace: Mg_eig 13.32 6.66 + 3-MgridSubspace: AppNls 0.50 0.25 + 3-MgridSubspace: Beta x psi 1.96 0.98 + 3-MgridSubspace: Diagonalization 2.73 1.37 + 3-MgridSubspace: Mg_eig 20.67 10.33 -3-ReinitIonicPotentials 0.05 0.02 +3-ReinitIonicPotentials 0.04 0.02 ----------------------------------------------------------------------------- 3-ReinitIonicPotentials: GetNlop 0.00 0.00 - 3-ReinitIonicPotentials: GetWeight 0.04 0.02 + 3-ReinitIonicPotentials: GetWeight 0.03 0.02 3-ReinitIonicPotentials: get_QI 0.00 0.00 3-ReinitIonicPotentials: get_qqq 0.00 0.00 3-ReinitIonicPotentials: init_nuc 0.00 0.00 -4-Diagonalization 1.39 0.69 +4-Diagonalization 2.97 1.48 ----------------------------------------------------------------------------- - 4-Diagonalization: Eigensolver 0.09 0.04 - 4-Diagonalization: Hpsi 0.90 0.45 - 4-Diagonalization: Update orbitals 0.16 0.08 - 4-Diagonalization: dsygvx/zhegvx/folded 0.08 0.04 - 4-Diagonalization: lapack 0.09 0.04 - 4-Diagonalization: matrix setup/reduce 0.24 0.12 - -5-Functional 0.51 0.25 + 4-Diagonalization: Eigensolver 1.31 0.65 + 4-Diagonalization: Hpsi 1.12 0.56 + 4-Diagonalization: Update orbitals 0.14 0.07 + 4-Diagonalization: dsygvx/zhegvx/folded 0.77 0.39 + 4-Diagonalization: lapack 1.31 0.65 + 4-Diagonalization: matrix setup/reduce 0.40 0.20 + +5-Functional 0.50 0.25 ----------------------------------------------------------------------------- - 5-Functional: Exx init 1.40 0.70 - 5-Functional: Exx potential 66.25 33.12 - 5-Functional: Exx potential fft 51.47 25.73 - 5-Functional: Exx writewfs 0.82 0.41 - 5-Functional: apply gradient 0.04 0.02 - 5-Functional: apply laplacian 0.01 0.00 - 5-Functional: libxc 0.32 0.16 - 5-Functional: mmap 0.02 0.01 - 5-Functional: vxc 0.51 0.25 + 5-Functional: Exx init 1.23 0.62 + 5-Functional: Exx potential 59.23 29.62 + 5-Functional: Exx potential fft 45.75 22.88 + 5-Functional: Exx writewfs 0.69 0.35 + 5-Functional: apply gradient 0.05 0.02 + 5-Functional: apply laplacian 0.01 0.01 + 5-Functional: libxc 0.30 0.15 + 5-Functional: mmap 0.01 0.01 + 5-Functional: vxc 0.50 0.25 5-Functional: vxc grad 0.37 0.18 5-Functional: vxc local 0.06 0.03 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 2.03 1.01 +6-Davidson 3.41 1.70 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 0.13 0.07 - 6-Davidson: apply hamiltonian 0.45 0.22 - 6-Davidson: diagonalization 0.13 0.06 - 6-Davidson: generate residuals 0.06 0.03 - 6-Davidson: matrix setup/reduce 0.21 0.11 - 6-Davidson: normalization 0.11 0.05 - 6-Davidson: precondition 0.88 0.44 - 6-Davidson: refresh h_psi and s_psi 0.00 0.00 + 6-Davidson: Betaxpsi 0.12 0.06 + 6-Davidson: apply hamiltonian 0.66 0.33 + 6-Davidson: diagonalization 0.83 0.41 + 6-Davidson: generate residuals 0.08 0.04 + 6-Davidson: matrix setup/reduce 0.18 0.09 + 6-Davidson: normalization 0.08 0.04 + 6-Davidson: precondition 1.21 0.60 + 6-Davidson: refresh h_psi and s_psi 0.01 0.00 6-Davidson: reset hr,sr,vr 0.00 0.00 - 6-Davidson: rotate orbitals 0.03 0.02 + 6-Davidson: rotate orbitals 0.03 0.01 -AppNls 0.89 0.44 +AppNls 0.74 0.37 ----------------------------------------------------------------------------- - AppNls: data_rearrange 0.01 0.01 + AppNls: data_rearrange 0.01 0.00 --------------------------------------------------------------------------- AppNls: data_rearrange: alloc and zeros 0.00 0.00 AppNls: data_rearrange: dnm 0.00 0.00 AppNls: data_rearrange: sint 0.00 0.00 - AppNls: nv 0.71 0.36 + AppNls: nv 0.60 0.30 AppNls: nv_work 0.00 0.00 -App_gradient 0.06 0.03 +App_gradient 0.07 0.03 -Compute Hpsi 0.90 0.45 +Compute Hpsi 1.12 0.56 ----------------------------------------------------------------------------- - Compute Hpsi: AppNls 0.24 0.12 - Compute Hpsi: Threaded Apply H 0.66 0.33 + Compute Hpsi: AppNls 0.16 0.08 + Compute Hpsi: Threaded Apply H 0.96 0.48 GlobalSums 0.12 0.06 -Init 0.37 0.18 +Init 0.62 0.31 -Init Voronoi 0.02 0.01 +Init Voronoi 0.03 0.01 -Mix rho 0.01 0.00 +Mix rho 0.09 0.05 ----------------------------------------------------------------------------- - Mix rho: Broyden 0.00 0.00 - Mix rho: Linear 0.00 0.00 + Mix rho: Broyden 0.01 0.01 + Mix rho: Linear 0.07 0.03 Orbital 0.00 0.00 ----------------------------------------------------------------------------- Orbital: phase and set 0.00 0.00 Orbital: proj cal 0.00 0.00 -VhPfft 0.13 0.06 +VhPfft 0.11 0.06 Weight 0.00 0.00 -radial beta 0.08 0.04 +radial beta 0.06 0.03 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 1.50 1.50 1.50 +GlobalSums 1.37 1.37 1.37 ----------------------------------------------------------------------------- -Mg_eig 13.05 13.05 13.05 +Mg_eig 17.26 17.26 17.26 ----------------------------------------------------------------------------- - Mg_eig: apply hamiltonian 7.07 7.07 7.07 - Mg_eig: mgrid_solv 3.89 3.89 3.89 + Mg_eig: apply hamiltonian 9.80 9.80 9.80 + Mg_eig: mgrid_solv 6.06 6.06 6.06 diff --git a/tests/RMG/atomO_polarized/input b/tests/RMG/atomO_polarized/input index e6b67d064..9dde8b53f 100644 --- a/tests/RMG/atomO_polarized/input +++ b/tests/RMG/atomO_polarized/input @@ -2,7 +2,7 @@ description="atom_O_pp" # Expected test energy -test_energy="-15.87872209" +test_energy="-15.87871279" test_energy_tolerance = "1.00000000e-06" test_steps = "9" test_steps_tolerance = "2" diff --git a/tests/RMG/atomO_polarized/input.ref.log b/tests/RMG/atomO_polarized/input.ref.log index 489417680..d21d2ab24 100644 --- a/tests/RMG/atomO_polarized/input.ref.log +++ b/tests/RMG/atomO_polarized/input.ref.log @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: 5.5.0-develop-90529675 -Build Date: Mar 19 2024 16:35:36 -Start time: Wed Mar 20 07:23:36 2024 +Code Revision: 6.1.0-develop-97c024da +Build Date: Jun 20 2024 18:00:21 +Start time: Thu Jun 20 18:01:38 2024 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -85,11 +85,14 @@ SCF Cycle Settings Hartree Solver: PFFT Interpolation type: FFT +Adaptive Interpolation + On: cmix 4.000000000 + Finite Difference parameters Kohn Sham FD Order: 8 Force Gradient Order: 8 Adaptive Finite Differencing: On - Adaptive CFAC: 0.436146091 + Adaptive CFAC: 0.440695355 Subspace Diagonalization Options Frequency: every 1 SCF step(s) @@ -156,34 +159,34 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 -1 0] -23.7690 [1.000] -9.3378 [1.000] -9.3378 [1.000] -9.3378 [1.000] -0.1471 [0.000] +[kpt 0 -1 0] -23.7690 [1.000] -9.3378 [1.000] -9.3377 [1.000] -9.3377 [1.000] -0.1471 [0.000] [kpt 0 -1 1] 1.2364 [0.000] 1.2392 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 -1 0] -23.7690 [1.000] -9.3378 [0.333] -9.3378 [0.333] -9.3378 [0.333] -0.1471 [0.000] +[kpt 0 -1 0] -23.7690 [1.000] -9.3378 [0.333] -9.3377 [0.333] -9.3377 [0.333] -0.1471 [0.000] [kpt 0 -1 1] 1.2364 [0.000] 1.2392 [0.000] Davidson converged in 2 steps -FERMI ENERGY = -9.34348343 eV -@@ EIGENVALUE SUM = -3.120718 Ha +FERMI ENERGY = -9.34342180 eV +@@ EIGENVALUE SUM = -3.120708 Ha @@ ION_ION = -2.553568 Ha @@ ELECTROSTATIC = -11.100895 Ha @@ VXC = -4.194175 Ha -@@ EXC = -3.238204 Ha -@@ TOTAL ENERGY = -15.819209 Ha +@@ EXC = -3.238205 Ha +@@ TOTAL ENERGY = -15.819200 Ha @@ estimated error = **************** @@ TOTAL MAGNETIZATION = 0.00000000 Bohr mag/cell @@ ABSOLUTE MAGNETIZATION = 0.00000000 Bohr mag/cell Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -2.362830e-05 - minimum charge density with core charge added is -2.362830e-05 + charge density is NEGATIVE after interpolation, minimum is -2.362810e-05 + minimum charge density with core charge added is -2.362810e-05 WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 8 files = 4.2 Mb -WriteData: writing took 0.1 seconds, writing speed 74.450 Mbps +WriteData: writing took 0.1 seconds, writing speed 75.864 Mbps WriteRestart: writing took 1.2 seconds @@ -192,117 +195,117 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 0 0] -23.7726 [1.000] -9.3435 [1.000] -9.3435 [1.000] -9.3435 [1.000] -0.2772 [0.000] +[kpt 0 0 0] -23.7725 [1.000] -9.3434 [1.000] -9.3434 [1.000] -9.3434 [1.000] -0.2772 [0.000] [kpt 0 0 1] 1.0817 [0.000] 1.1459 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 0 0] -23.7726 [1.000] -9.3435 [0.333] -9.3435 [0.333] -9.3435 [0.333] -0.2772 [0.000] +[kpt 0 0 0] -23.7725 [1.000] -9.3434 [0.333] -9.3434 [0.333] -9.3434 [0.333] -0.2772 [0.000] [kpt 0 0 1] 1.0817 [0.000] 1.1459 [0.000] Total charge in supercell = 6.00000000 - quench: [md: 0/100 scf: 0/40 step time: 0.69 scf time: 1.90 secs RMS[dV]: ******** ] + quench: [md: 0/100 scf: 0/40 step time: 0.74 scf time: 1.92 secs RMS[dV]: ******** ] -average potential = -7.83e-17 +average potential = -1.14e-15 Davidson converged in 2 steps -FERMI ENERGY = -8.20835838 eV -@@ EIGENVALUE SUM = -3.087159 Ha +FERMI ENERGY = -8.20836051 eV +@@ EIGENVALUE SUM = -3.087163 Ha @@ ION_ION = -2.553568 Ha -@@ ELECTROSTATIC = -11.186681 Ha -@@ VXC = -4.238433 Ha -@@ EXC = -3.271709 Ha -@@ TOTAL ENERGY = -15.860684 Ha +@@ ELECTROSTATIC = -11.186667 Ha +@@ VXC = -4.238430 Ha +@@ EXC = -3.271706 Ha +@@ TOTAL ENERGY = -15.860675 Ha @@ estimated error = 1.24e-03 Ha @@ TOTAL MAGNETIZATION = 0.89275825 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 1.02350378 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 1.02350319 Bohr mag/cell Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -2.694672e-05 - minimum charge density with core charge added is -2.694672e-05 - quench: [md: 0/100 scf: 1/40 step time: 0.65 scf time: 2.56 secs RMS[dV]: 6.15e-03 ] + charge density is NEGATIVE after interpolation, minimum is -2.694689e-05 + minimum charge density with core charge added is -2.694689e-05 + quench: [md: 0/100 scf: 1/40 step time: 0.72 scf time: 2.63 secs RMS[dV]: 6.15e-03 ] -average potential = -1.54e-15 +average potential = 1.00e-15 Davidson converged in 3 steps -FERMI ENERGY = -7.36434102 eV -@@ EIGENVALUE SUM = -3.074570 Ha +FERMI ENERGY = -7.36426084 eV +@@ EIGENVALUE SUM = -3.074571 Ha @@ ION_ION = -2.553568 Ha -@@ ELECTROSTATIC = -11.229006 Ha -@@ VXC = -4.292015 Ha -@@ EXC = -3.311435 Ha -@@ TOTAL ENERGY = -15.876563 Ha +@@ ELECTROSTATIC = -11.228996 Ha +@@ VXC = -4.292018 Ha +@@ EXC = -3.311437 Ha +@@ TOTAL ENERGY = -15.876555 Ha @@ estimated error = 1.29e-04 Ha -@@ TOTAL MAGNETIZATION = 1.62089337 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 1.75989831 Bohr mag/cell +@@ TOTAL MAGNETIZATION = 1.62095847 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 1.75996382 Bohr mag/cell Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -2.012083e-05 - minimum charge density with core charge added is -2.012083e-05 - quench: [md: 0/100 scf: 2/40 step time: 0.86 scf time: 3.42 secs RMS[dV]: 2.47e-03 ] + charge density is NEGATIVE after interpolation, minimum is -2.011835e-05 + minimum charge density with core charge added is -2.011835e-05 + quench: [md: 0/100 scf: 2/40 step time: 0.83 scf time: 3.47 secs RMS[dV]: 2.47e-03 ] -average potential = 1.34e-15 +average potential = -1.52e-16 Davidson converged in 6 steps -FERMI ENERGY = -7.27432905 eV -@@ EIGENVALUE SUM = -3.078442 Ha +FERMI ENERGY = -7.27425853 eV +@@ EIGENVALUE SUM = -3.078445 Ha @@ ION_ION = -2.553568 Ha -@@ ELECTROSTATIC = -11.228014 Ha -@@ VXC = -4.298995 Ha -@@ EXC = -3.316372 Ha -@@ TOTAL ENERGY = -15.877399 Ha +@@ ELECTROSTATIC = -11.228002 Ha +@@ VXC = -4.298997 Ha +@@ EXC = -3.316373 Ha +@@ TOTAL ENERGY = -15.877391 Ha @@ estimated error = 4.01e-07 Ha -@@ TOTAL MAGNETIZATION = 1.72348778 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 1.83304243 Bohr mag/cell +@@ TOTAL MAGNETIZATION = 1.72355358 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 1.83309731 Bohr mag/cell Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.490306e-05 - minimum charge density with core charge added is -1.490306e-05 - quench: [md: 0/100 scf: 3/40 step time: 1.04 scf time: 4.46 secs RMS[dV]: 3.63e-03 ] + charge density is NEGATIVE after interpolation, minimum is -1.489243e-05 + minimum charge density with core charge added is -1.489243e-05 + quench: [md: 0/100 scf: 3/40 step time: 1.18 scf time: 4.65 secs RMS[dV]: 3.63e-03 ] -average potential = 7.50e-17 +average potential = 1.73e-15 Davidson converged in 3 steps -FERMI ENERGY = -7.19027580 eV -@@ EIGENVALUE SUM = -3.078796 Ha +FERMI ENERGY = -7.19006367 eV +@@ EIGENVALUE SUM = -3.078799 Ha @@ ION_ION = -2.553568 Ha -@@ ELECTROSTATIC = -11.230047 Ha -@@ VXC = -4.305765 Ha -@@ EXC = -3.321345 Ha -@@ TOTAL ENERGY = -15.877991 Ha +@@ ELECTROSTATIC = -11.230039 Ha +@@ VXC = -4.305779 Ha +@@ EXC = -3.321355 Ha +@@ TOTAL ENERGY = -15.877983 Ha @@ estimated error = 6.47e-07 Ha -@@ TOTAL MAGNETIZATION = 1.80537166 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 1.89114153 Bohr mag/cell +@@ TOTAL MAGNETIZATION = 1.80557135 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 1.89129172 Bohr mag/cell Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -2.250714e-06 - minimum charge density with core charge added is -2.250714e-06 - quench: [md: 0/100 scf: 4/40 step time: 0.85 scf time: 5.31 secs RMS[dV]: 1.59e-03 ] + charge density is NEGATIVE after interpolation, minimum is -2.243989e-06 + minimum charge density with core charge added is -2.243989e-06 + quench: [md: 0/100 scf: 4/40 step time: 0.86 scf time: 5.51 secs RMS[dV]: 1.59e-03 ] -average potential = -6.00e-16 +average potential = 5.39e-16 Davidson converged in 5 steps -FERMI ENERGY = -7.06595896 eV -@@ EIGENVALUE SUM = -3.083359 Ha +FERMI ENERGY = -7.06580324 eV +@@ EIGENVALUE SUM = -3.083363 Ha @@ ION_ION = -2.553568 Ha -@@ ELECTROSTATIC = -11.228983 Ha -@@ VXC = -4.316398 Ha -@@ EXC = -3.329139 Ha -@@ TOTAL ENERGY = -15.878651 Ha +@@ ELECTROSTATIC = -11.228972 Ha +@@ VXC = -4.316408 Ha +@@ EXC = -3.329146 Ha +@@ TOTAL ENERGY = -15.878642 Ha @@ estimated error = 3.01e-07 Ha -@@ TOTAL MAGNETIZATION = 1.94557060 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 1.96593287 Bohr mag/cell +@@ TOTAL MAGNETIZATION = 1.94572213 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 1.96604135 Bohr mag/cell Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -6.388516e-08 - minimum charge density with core charge added is -6.388516e-08 + charge density is NEGATIVE after interpolation, minimum is -6.399032e-08 + minimum charge density with core charge added is -6.399032e-08 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 @@ -310,136 +313,136 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 5 0] -24.7105 [1.000] -10.2500 [1.000] -10.2500 [1.000] -10.2500 [1.000] -0.3126 [0.000] -[kpt 0 5 1] 0.8859 [0.000] 1.1036 [0.000] +[kpt 0 5 0] -24.7106 [1.000] -10.2501 [1.000] -10.2501 [1.000] -10.2501 [1.000] -0.3127 [0.000] +[kpt 0 5 1] 0.8859 [0.000] 1.1035 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 5 0] -21.3760 [1.000] -7.0660 [0.333] -7.0660 [0.333] -7.0660 [0.333] -0.2907 [0.000] -[kpt 0 5 1] 0.9498 [0.000] 1.1157 [0.000] +[kpt 0 5 0] -21.3759 [1.000] -7.0658 [0.333] -7.0658 [0.333] -7.0658 [0.333] -0.2907 [0.000] +[kpt 0 5 1] 0.9499 [0.000] 1.1158 [0.000] Total charge in supercell = 6.00000000 - quench: [md: 0/100 scf: 5/40 step time: 1.04 scf time: 6.35 secs RMS[dV]: 3.50e-03 ] + quench: [md: 0/100 scf: 5/40 step time: 1.01 scf time: 6.51 secs RMS[dV]: 3.50e-03 ] -average potential = 3.76e-16 +average potential = 7.46e-16 Davidson converged in 5 steps -FERMI ENERGY = -7.01670204 eV -@@ EIGENVALUE SUM = -3.084677 Ha +FERMI ENERGY = -7.01672033 eV +@@ EIGENVALUE SUM = -3.084679 Ha @@ ION_ION = -2.553568 Ha -@@ ELECTROSTATIC = -11.228907 Ha -@@ VXC = -4.320811 Ha -@@ EXC = -3.332381 Ha -@@ TOTAL ENERGY = -15.878722 Ha -@@ estimated error = 6.76e-08 Ha -@@ TOTAL MAGNETIZATION = 1.99762044 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 2.00008674 Bohr mag/cell +@@ ELECTROSTATIC = -11.228895 Ha +@@ VXC = -4.320806 Ha +@@ EXC = -3.332378 Ha +@@ TOTAL ENERGY = -15.878712 Ha +@@ estimated error = 6.77e-08 Ha +@@ TOTAL MAGNETIZATION = 1.99759856 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 2.00006957 Bohr mag/cell Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -3.233620e-08 - minimum charge density with core charge added is -3.233620e-08 - quench: [md: 0/100 scf: 6/40 step time: 0.95 scf time: 7.29 secs RMS[dV]: 1.98e-03 ] + charge density is NEGATIVE after interpolation, minimum is -3.232750e-08 + minimum charge density with core charge added is -3.232750e-08 + quench: [md: 0/100 scf: 6/40 step time: 0.97 scf time: 7.48 secs RMS[dV]: 1.97e-03 ] -average potential = -8.35e-16 +average potential = 1.38e-15 Davidson converged in 2 steps -FERMI ENERGY = -7.01759339 eV -@@ EIGENVALUE SUM = -3.085411 Ha +FERMI ENERGY = -7.01759369 eV +@@ EIGENVALUE SUM = -3.085413 Ha @@ ION_ION = -2.553568 Ha -@@ ELECTROSTATIC = -11.228168 Ha -@@ VXC = -4.320760 Ha -@@ EXC = -3.332336 Ha -@@ TOTAL ENERGY = -15.878722 Ha +@@ ELECTROSTATIC = -11.228155 Ha +@@ VXC = -4.320757 Ha +@@ EXC = -3.332334 Ha +@@ TOTAL ENERGY = -15.878713 Ha @@ estimated error = 1.36e-07 Ha -@@ TOTAL MAGNETIZATION = 1.99995476 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 2.00120009 Bohr mag/cell +@@ TOTAL MAGNETIZATION = 1.99995043 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 2.00119554 Bohr mag/cell Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.776649e-08 - minimum charge density with core charge added is -1.776649e-08 - quench: [md: 0/100 scf: 7/40 step time: 0.59 scf time: 7.88 secs RMS[dV]: 2.78e-04 ] + charge density is NEGATIVE after interpolation, minimum is -1.776448e-08 + minimum charge density with core charge added is -1.776448e-08 + quench: [md: 0/100 scf: 7/40 step time: 0.62 scf time: 8.11 secs RMS[dV]: 2.78e-04 ] -average potential = 4.43e-16 +average potential = -1.50e-15 Davidson converged in 5 steps -FERMI ENERGY = -7.01340870 eV -@@ EIGENVALUE SUM = -3.085400 Ha +FERMI ENERGY = -7.01340030 eV +@@ EIGENVALUE SUM = -3.085401 Ha @@ ION_ION = -2.553568 Ha -@@ ELECTROSTATIC = -11.228276 Ha -@@ VXC = -4.321126 Ha -@@ EXC = -3.332604 Ha -@@ TOTAL ENERGY = -15.878722 Ha -@@ estimated error = 8.66e-10 Ha -@@ TOTAL MAGNETIZATION = 2.00381874 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 2.00475562 Bohr mag/cell +@@ ELECTROSTATIC = -11.228264 Ha +@@ VXC = -4.321123 Ha +@@ EXC = -3.332602 Ha +@@ TOTAL ENERGY = -15.878713 Ha +@@ estimated error = 8.57e-10 Ha +@@ TOTAL MAGNETIZATION = 2.00381938 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 2.00475592 Bohr mag/cell Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.146757e-08 - minimum charge density with core charge added is -1.146757e-08 - quench: [md: 0/100 scf: 8/40 step time: 1.10 scf time: 8.98 secs RMS[dV]: 5.93e-04 ] + charge density is NEGATIVE after interpolation, minimum is -1.147312e-08 + minimum charge density with core charge added is -1.147312e-08 + quench: [md: 0/100 scf: 8/40 step time: 1.04 scf time: 9.15 secs RMS[dV]: 5.92e-04 ] -average potential = -4.15e-16 +average potential = 8.32e-16 Davidson converged in 3 steps -FERMI ENERGY = -7.01684746 eV -@@ EIGENVALUE SUM = -3.085463 Ha +FERMI ENERGY = -7.01684268 eV +@@ EIGENVALUE SUM = -3.085465 Ha @@ ION_ION = -2.553568 Ha -@@ ELECTROSTATIC = -11.228135 Ha -@@ VXC = -4.320833 Ha -@@ EXC = -3.332388 Ha -@@ TOTAL ENERGY = -15.878722 Ha -@@ estimated error = 2.38e-09 Ha -@@ TOTAL MAGNETIZATION = 2.00095027 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 2.00176722 Bohr mag/cell +@@ ELECTROSTATIC = -11.228123 Ha +@@ VXC = -4.320830 Ha +@@ EXC = -3.332386 Ha +@@ TOTAL ENERGY = -15.878713 Ha +@@ estimated error = 2.39e-09 Ha +@@ TOTAL MAGNETIZATION = 2.00094850 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 2.00176542 Bohr mag/cell Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -6.964587e-09 - minimum charge density with core charge added is -6.964587e-09 - quench: [md: 0/100 scf: 9/40 step time: 1.14 scf time: 10.12 secs RMS[dV]: 1.69e-04 ] + charge density is NEGATIVE after interpolation, minimum is -6.973027e-09 + minimum charge density with core charge added is -6.973027e-09 + quench: [md: 0/100 scf: 9/40 step time: 1.18 scf time: 10.33 secs RMS[dV]: 1.68e-04 ] - Convergence criterion reached: Energy variation (5.12e-11) is lower than threshold (1.00e-10) + Convergence criterion reached: Energy variation (5.13e-11) is lower than threshold (1.00e-10) potential convergence has been achieved. stopping ... -[ 0 10 10 42 ] common_prototypes1.h: -final total energy from eig sum = -15.87872209 Ha -@@ EIGENVALUE SUM = -3.085463 Ha +[ 0 10 10 43 ] common_prototypes1.h: +final total energy from eig sum = -15.87871279 Ha +@@ EIGENVALUE SUM = -3.085465 Ha @@ ION_ION = -2.553568 Ha -@@ ELECTROSTATIC = -11.228101 Ha -@@ VXC = -4.320738 Ha -@@ EXC = -3.332311 Ha -@@ TOTAL ENERGY = -15.878705 Ha -@@ estimated error = 5.12e-11 Ha +@@ ELECTROSTATIC = -11.228089 Ha +@@ VXC = -4.320735 Ha +@@ EXC = -3.332310 Ha +@@ TOTAL ENERGY = -15.878696 Ha +@@ estimated error = 5.13e-11 Ha @@ TOTAL MAGNETIZATION = 2.00000000 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 2.00058498 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 2.00058497 Bohr mag/cell @@ TOTAL ENEGY Components @@ ION_ION = -2.553568 Ha -@@ ELECTROSTATIC = 11.228101 Ha -@@ EXC = -3.332311 Ha -@@ Kinetic = 11.673841 Ha -@@ E_localpp = -34.982138 Ha -@@ E_nonlocalpp = 2.087364 Ha -final total energy from direct = -15.87871203 Ha +@@ ELECTROSTATIC = 11.228089 Ha +@@ EXC = -3.332310 Ha +@@ Kinetic = 11.673795 Ha +@@ E_localpp = -34.982076 Ha +@@ E_nonlocalpp = 2.087367 Ha +final total energy from direct = -15.87870279 Ha MadelungConstant = -0.14186487 Hartree Fock total energy @@ ION_ION = -2.553568 Ha -@@ ELECTROSTATIC = 11.228101 Ha -@@ Exchange = -2.952870 Ha -@@ Kinetic = 11.673841 Ha -@@ E_localpp = -34.982138 Ha -@@ E_nonlocalpp = 2.087364 Ha +@@ ELECTROSTATIC = 11.228089 Ha +@@ Exchange = -2.952868 Ha +@@ Kinetic = 11.673795 Ha +@@ E_localpp = -34.982076 Ha +@@ E_nonlocalpp = 2.087367 Ha @@ Madelung = -0.425595 Ha -total energy Hartree Fock(+Madelung) = -15.92486540 Ha +total energy Hartree Fock(+Madelung) = -15.92485564 Ha WARNING: Madelung term should not be included, add it to compare with qmcpack @@ -449,27 +452,27 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 10 0] -24.7499 [1.000] -10.2891 [1.000] -10.2891 [1.000] -10.2891 [1.000] -0.3582 [0.000] +[kpt 0 10 0] -24.7500 [1.000] -10.2891 [1.000] -10.2891 [1.000] -10.2891 [1.000] -0.3582 [0.000] [kpt 0 10 1] 0.8642 [0.000] 1.0643 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 10 0] -21.3257 [1.000] -7.0168 [0.333] -7.0168 [0.333] -7.0168 [0.333] -0.2672 [0.000] +[kpt 0 10 0] -21.3258 [1.000] -7.0168 [0.333] -7.0168 [0.333] -7.0168 [0.333] -0.2672 [0.000] [kpt 0 10 1] 0.9813 [0.000] 1.1343 [0.000] Total charge in supercell = 6.00000000 - volume and energy per atom = 1185.47769109 -432.08155817 eV + volume and energy per atom = 1185.47769109 -432.08130169 eV @ION Ion Species Magnetization(Voronoi) @ION 1 O 2.000 - Vdd took 0.001836 seconds + Vdd took 0.001631 seconds WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 8 files = 3.3 Mb -WriteData: writing took 0.1 seconds, writing speed 59.608 Mbps -WriteRestart: writing took 1.2 seconds +WriteData: writing took 0.1 seconds, writing speed 60.897 Mbps +WriteRestart: writing took 1.1 seconds @@ -491,20 +494,20 @@ WriteRestart: writing took 1.2 seconds WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 8 files = 3.3 Mb -WriteData: writing took 0.1 seconds, writing speed 59.682 Mbps -WriteRestart: writing took 1.2 seconds +WriteData: writing took 0.1 seconds, writing speed 60.520 Mbps +WriteRestart: writing took 1.1 seconds --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 46.01 4.60 +1-TOTAL 46.84 4.68 ----------------------------------------------------------------------------- - 1-TOTAL: Init 32.20 3.22 - 1-TOTAL: run 13.81 1.38 + 1-TOTAL: Init 32.71 3.27 + 1-TOTAL: run 14.13 1.41 --------------------------------------------------------------------------- 1-TOTAL: run: Force 0.09 0.01 - 1-TOTAL: run: Scf steps 8.91 0.89 + 1-TOTAL: run: Scf steps 9.15 0.91 2-Force 0.09 0.01 ----------------------------------------------------------------------------- @@ -518,46 +521,46 @@ WriteRestart: writing took 1.2 seconds 2-Force: non-local-partial gamma 0.00 0.00 2-Force: non-local-veff grad 0.00 0.00 -2-Init 32.20 3.22 +2-Init 32.71 3.27 ----------------------------------------------------------------------------- - 2-Init: KpointClass 0.52 0.05 - 2-Init: LcaoGetPsi 28.38 2.84 + 2-Init: KpointClass 0.35 0.04 + 2-Init: LcaoGetPsi 28.60 2.86 2-Init: LcaoGetRho 0.01 0.00 - 2-Init: ReinitIonicPotentials 0.08 0.01 + 2-Init: ReinitIonicPotentials 0.07 0.01 2-Init: betaxpsi 0.01 0.00 - 2-Init: exchange/correlation 0.11 0.01 + 2-Init: exchange/correlation 0.12 0.01 2-Init: hartree 0.05 0.01 - 2-Init: normalization 0.33 0.03 - 2-Init: radial potentials 2.20 0.22 - 2-Init: subdiag 0.06 0.01 + 2-Init: normalization 0.08 0.01 + 2-Init: radial potentials 2.39 0.24 + 2-Init: subdiag 0.05 0.00 2-Init: weights 0.12 0.01 -2-Scf steps 8.91 0.89 +2-Scf steps 9.15 0.91 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 4.89 0.49 - 2-Scf steps: GetNewRho 0.54 0.05 - 2-Scf steps: Hartree 0.58 0.06 + 2-Scf steps: Davidson 4.48 0.45 + 2-Scf steps: GetNewRho 1.04 0.10 + 2-Scf steps: Hartree 0.57 0.06 2-Scf steps: MixRho 0.47 0.05 - 2-Scf steps: exchange/correlation 1.29 0.13 + 2-Scf steps: exchange/correlation 1.30 0.13 -3-ReinitIonicPotentials 0.08 0.01 +3-ReinitIonicPotentials 0.07 0.01 ----------------------------------------------------------------------------- 3-ReinitIonicPotentials: GetNlop 0.00 0.00 - 3-ReinitIonicPotentials: GetWeight 0.04 0.00 + 3-ReinitIonicPotentials: GetWeight 0.03 0.00 3-ReinitIonicPotentials: get_QI 0.00 0.00 3-ReinitIonicPotentials: get_qqq 0.00 0.00 3-ReinitIonicPotentials: init_nuc 0.04 0.00 -4-Diagonalization 0.06 0.01 +4-Diagonalization 0.05 0.00 ----------------------------------------------------------------------------- 4-Diagonalization: Eigensolver 0.00 0.00 4-Diagonalization: Hpsi 0.03 0.00 4-Diagonalization: Update orbitals 0.01 0.00 4-Diagonalization: dsygvx/zhegvx/folded 0.00 0.00 4-Diagonalization: lapack 0.00 0.00 - 4-Diagonalization: matrix setup/reduce 0.02 0.00 + 4-Diagonalization: matrix setup/reduce 0.01 0.00 -4-Hcore 0.07 0.01 +4-Hcore 0.06 0.01 ----------------------------------------------------------------------------- 4-Hcore: AppNls 0.01 0.00 4-Hcore: apply operators 0.03 0.00 @@ -567,27 +570,27 @@ WriteRestart: writing took 1.2 seconds ----------------------------------------------------------------------------- 5-Functional: Exx init 0.08 0.01 5-Functional: Exx potential 0.76 0.08 - 5-Functional: Exx potential fft 0.39 0.04 + 5-Functional: Exx potential fft 0.42 0.04 5-Functional: Exx writewfs 0.10 0.01 - 5-Functional: apply gradient 0.41 0.04 + 5-Functional: apply gradient 0.40 0.04 5-Functional: libxc 0.94 0.09 - 5-Functional: vxc 1.47 0.15 + 5-Functional: vxc 1.48 0.15 5-Functional: vxc grad 1.05 0.10 5-Functional: vxc local 0.40 0.04 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 4.89 0.49 +6-Davidson 4.48 0.45 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 0.14 0.01 + 6-Davidson: Betaxpsi 0.12 0.01 6-Davidson: apply hamiltonian 1.12 0.11 - 6-Davidson: diagonalization 0.28 0.03 - 6-Davidson: generate residuals 0.44 0.04 - 6-Davidson: matrix setup/reduce 0.56 0.06 - 6-Davidson: normalization 0.17 0.02 - 6-Davidson: precondition 1.91 0.19 - 6-Davidson: refresh h_psi and s_psi 0.06 0.01 + 6-Davidson: diagonalization 0.12 0.01 + 6-Davidson: generate residuals 0.39 0.04 + 6-Davidson: matrix setup/reduce 0.59 0.06 + 6-Davidson: normalization 0.11 0.01 + 6-Davidson: precondition 1.81 0.18 + 6-Davidson: refresh h_psi and s_psi 0.04 0.00 6-Davidson: reset hr,sr,vr 0.00 0.00 - 6-Davidson: rotate orbitals 0.19 0.02 + 6-Davidson: rotate orbitals 0.16 0.02 AppNls 0.21 0.02 ----------------------------------------------------------------------------- @@ -596,32 +599,32 @@ AppNls 0.21 0.02 AppNls: data_rearrange: alloc and zeros 0.00 0.00 AppNls: data_rearrange: dnm 0.00 0.00 AppNls: data_rearrange: sint 0.00 0.00 - AppNls: nv 0.13 0.01 + AppNls: nv 0.14 0.01 AppNls: nv_work 0.00 0.00 App_gradient 0.39 0.04 Compute Hpsi 0.03 0.00 ----------------------------------------------------------------------------- - Compute Hpsi: AppNls 0.00 0.00 + Compute Hpsi: AppNls 0.01 0.00 Compute Hpsi: Threaded Apply H 0.03 0.00 GlobalSums 0.29 0.03 -Init 31.68 3.17 +Init 32.36 3.24 Init Voronoi 0.01 0.00 Mix rho 0.47 0.05 ----------------------------------------------------------------------------- - Mix rho: Broyden 0.46 0.05 + Mix rho: Broyden 0.45 0.04 Orbital 0.05 0.01 ----------------------------------------------------------------------------- Orbital: phase and set 0.05 0.01 Orbital: proj cal 0.05 0.01 -VhPfft 0.59 0.06 +VhPfft 0.58 0.06 Weight 0.07 0.01 ----------------------------------------------------------------------------- @@ -629,7 +632,7 @@ Weight 0.07 0.01 Weight: phase and set 0.01 0.00 Weight: proj cal 0.05 0.01 -radial beta 0.55 0.06 +radial beta 0.70 0.07 weight fft_forward 0.01 0.00 @@ -641,5 +644,5 @@ weight fold 0.00 0.00 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 0.22 0.22 0.22 +GlobalSums 0.44 0.44 0.44 ----------------------------------------------------------------------------- diff --git a/tests/RMG/graphene/input b/tests/RMG/graphene/input index f199b640b..c44d1bce8 100644 --- a/tests/RMG/graphene/input +++ b/tests/RMG/graphene/input @@ -7,8 +7,8 @@ STM_bias = " -1.0 -0.5 0.5 1.0 " localize_localpp = "false" localize_projectors = "false" -test_energy = "-12.04906488" -test_steps = "11" +test_energy = "-12.04906829" +test_steps = "9" test_steps_tolerance = "1" diff --git a/tests/RMG/graphene/input.ref.log b/tests/RMG/graphene/input.ref.log index 150d97db5..4a62e3575 100644 --- a/tests/RMG/graphene/input.ref.log +++ b/tests/RMG/graphene/input.ref.log @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: 5.5.0-develop-590d7f17 -Build Date: Apr 15 2024 07:06:43 -Start time: Mon Apr 15 07:16:31 2024 +Code Revision: 6.1.0-develop-97c024da +Build Date: Jun 20 2024 17:43:18 +Start time: Thu Jun 20 17:55:06 2024 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -96,11 +96,14 @@ SCF Cycle Settings Hartree Solver: PFFT Interpolation type: FFT +Adaptive Interpolation + On: cmix 1.459438027 + Finite Difference parameters Kohn Sham FD Order: 8 Force Gradient Order: 8 Adaptive Finite Differencing: On - Adaptive CFAC: 0.456842475 + Adaptive CFAC: 0.455644171 Subspace Diagonalization Options Frequency: every 1 SCF step(s) @@ -168,7 +171,7 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 [kpt 0 -1 0] -23.6656 [2.000] -10.5720 [2.000] -7.7369 [2.000] -7.7369 [2.000] 3.0183 [0.000] [kpt 0 -1 1] 4.4187 [0.000] 5.6397 [0.000] 5.6397 [0.000] 6.2065 [0.000] 7.4052 [0.000] -[kpt 0 -1 2] 10.4073 [0.000] 10.4331 [0.000] 13.3310 [0.000] 29.8030 [0.000] +[kpt 0 -1 2] 10.4072 [0.000] 10.4331 [0.000] 13.3310 [0.000] 29.8030 [0.000] @@ -176,16 +179,16 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.250000 0.000000 [kpt 1 -1 0] -22.2723 [2.000] -11.7918 [2.000] -9.6390 [2.000] -8.9628 [2.000] 4.0231 [0.000] -[kpt 1 -1 1] 5.0044 [0.000] 6.3839 [0.000] 6.7147 [0.000] 8.2129 [0.000] 10.8815 [0.000] -[kpt 1 -1 2] 12.2232 [0.000] 13.8773 [0.000] 15.2819 [0.000] 30.2635 [0.000] +[kpt 1 -1 1] 5.0044 [0.000] 6.3839 [0.000] 6.7147 [0.000] 8.2129 [0.000] 10.8814 [0.000] +[kpt 1 -1 2] 12.2232 [0.000] 13.8773 [0.000] 15.2819 [0.000] 30.2634 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0.000000 -[kpt 2 -1 0] -18.4564 [2.000] -17.0851 [2.000] -10.8980 [2.000] -5.6134 [2.000] -1.0927 [0.000] -[kpt 2 -1 1] 6.6881 [0.000] 10.8200 [0.000] 12.0392 [0.000] 13.9080 [0.000] 15.8694 [0.000] +[kpt 2 -1 0] -18.4564 [2.000] -17.0851 [2.000] -10.8980 [2.000] -5.6134 [2.000] -1.0928 [0.000] +[kpt 2 -1 1] 6.6881 [0.000] 10.8200 [0.000] 12.0392 [0.000] 13.9080 [0.000] 15.8693 [0.000] [kpt 2 -1 2] 17.3867 [0.000] 17.6266 [0.000] 21.9553 [0.000] 34.5752 [0.000] @@ -194,41 +197,41 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.250000 0.250000 0.000000 [kpt 3 -1 0] -19.5602 [2.000] -14.6516 [2.000] -13.0531 [2.000] -5.9330 [2.000] -0.3964 [0.000] -[kpt 3 -1 1] 8.8782 [0.000] 10.0619 [0.000] 11.3201 [0.000] 11.7505 [0.000] 13.1427 [0.000] -[kpt 3 -1 2] 15.5056 [0.000] 18.7584 [0.000] 19.1358 [0.000] 30.9537 [0.000] +[kpt 3 -1 1] 8.8782 [0.000] 10.0619 [0.000] 11.3200 [0.000] 11.7505 [0.000] 13.1427 [0.000] +[kpt 3 -1 2] 15.5056 [0.000] 18.7583 [0.000] 19.1358 [0.000] 30.9536 [0.000] Davidson converged in 3 steps -FERMI ENERGY = -4.47154029 eV -@@ EIGENVALUE SUM = -3.949264 Ha +FERMI ENERGY = -4.47157293 eV +@@ EIGENVALUE SUM = -3.949267 Ha @@ ION_ION = 13.484827 Ha @@ ELECTROSTATIC = -21.995231 Ha @@ VXC = -4.489662 Ha @@ EXC = -4.124645 Ha -@@ TOTAL ENERGY = -12.094651 Ha +@@ TOTAL ENERGY = -12.094655 Ha @@ estimated error = **************** Charge density mixing: Pulay WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 4 files = 0.4 Mb -WriteData: writing took 0.0 seconds, writing speed 75.312 Mbps +WriteData: writing took 0.0 seconds, writing speed 81.626 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 [kpt 0 0 0] -23.7942 [2.000] -10.8471 [2.000] -8.0244 [2.000] -8.0243 [2.000] 2.7227 [0.000] -[kpt 0 0 1] 4.0841 [0.000] 4.0852 [0.000] 4.3881 [0.000] 5.8813 [0.000] 7.3611 [0.000] -[kpt 0 0 2] 8.5370 [0.000] 10.3516 [0.000] 12.3300 [0.000] 19.3943 [0.000] +[kpt 0 0 1] 4.0840 [0.000] 4.0852 [0.000] 4.3881 [0.000] 5.8813 [0.000] 7.3611 [0.000] +[kpt 0 0 2] 8.5370 [0.000] 10.3516 [0.000] 12.3300 [0.000] 19.3942 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.250000 0.000000 -[kpt 1 0 0] -22.3733 [2.000] -12.1361 [2.000] -9.9348 [2.000] -9.1636 [2.000] 3.5665 [0.000] +[kpt 1 0 0] -22.3733 [2.000] -12.1361 [2.000] -9.9348 [2.000] -9.1636 [2.000] 3.5664 [0.000] [kpt 1 0 1] 4.1094 [0.000] 4.7693 [0.000] 6.3568 [0.000] 7.8939 [0.000] 9.0158 [0.000] -[kpt 1 0 2] 11.2536 [0.000] 12.0746 [0.000] 14.2480 [0.000] 20.3719 [0.000] +[kpt 1 0 2] 11.2536 [0.000] 12.0746 [0.000] 14.2480 [0.000] 20.3718 [0.000] @@ -246,227 +249,227 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.250000 0.250000 0 [kpt 3 0 0] -19.6476 [2.000] -15.1364 [2.000] -13.5754 [2.000] -6.1216 [2.000] -0.6905 [0.000] [kpt 3 0 1] 8.3871 [0.000] 9.0209 [0.000] 9.2020 [0.000] 9.4466 [0.000] 11.8461 [0.000] -[kpt 3 0 2] 12.4094 [0.000] 17.2056 [0.000] 17.4513 [0.000] 17.6133 [0.000] +[kpt 3 0 2] 12.4094 [0.000] 17.2055 [0.000] 17.4513 [0.000] 17.6133 [0.000] Total charge in supercell = 8.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.09 scf time: 0.12 secs RMS[dV]: ******** ] + quench: [md: 0/100 scf: 0/100 step time: 0.24 scf time: 0.28 secs RMS[dV]: ******** ] -average potential = -1.46e-16 +average potential = -6.94e-17 Davidson converged in 2 steps -FERMI ENERGY = -1.95453240 eV -@@ EIGENVALUE SUM = -3.235524 Ha +FERMI ENERGY = -1.95370099 eV +@@ EIGENVALUE SUM = -3.235264 Ha @@ ION_ION = 13.484827 Ha -@@ ELECTROSTATIC = -22.692895 Ha -@@ VXC = -4.628456 Ha -@@ EXC = -4.238288 Ha -@@ TOTAL ENERGY = -12.053425 Ha +@@ ELECTROSTATIC = -22.693096 Ha +@@ VXC = -4.628517 Ha +@@ EXC = -4.238404 Ha +@@ TOTAL ENERGY = -12.053420 Ha @@ estimated error = 1.02e-01 Ha Charge density mixing: Pulay - quench: [md: 0/100 scf: 1/100 step time: 0.07 scf time: 0.20 secs RMS[dV]: 5.68e-02 ] + quench: [md: 0/100 scf: 1/100 step time: 0.11 scf time: 0.39 secs RMS[dV]: 5.68e-02 ] -average potential = 2.03e-16 +average potential = -2.26e-17 Davidson converged in 1 steps -FERMI ENERGY = -0.88807734 eV -@@ EIGENVALUE SUM = -2.858664 Ha +FERMI ENERGY = -0.88724452 eV +@@ EIGENVALUE SUM = -2.858482 Ha @@ ION_ION = 13.484827 Ha -@@ ELECTROSTATIC = -23.079994 Ha -@@ VXC = -4.702362 Ha -@@ EXC = -4.297454 Ha -@@ TOTAL ENERGY = -12.048924 Ha +@@ ELECTROSTATIC = -23.080097 Ha +@@ VXC = -4.702413 Ha +@@ EXC = -4.297603 Ha +@@ TOTAL ENERGY = -12.048942 Ha @@ estimated error = 1.17e-02 Ha Charge density mixing: Pulay - quench: [md: 0/100 scf: 2/100 step time: 0.07 scf time: 0.27 secs RMS[dV]: 1.86e-02 ] + quench: [md: 0/100 scf: 2/100 step time: 0.10 scf time: 0.49 secs RMS[dV]: 1.86e-02 ] -average potential = 1.25e-16 +average potential = -1.65e-16 Davidson converged in 2 steps -FERMI ENERGY = -0.29138887 eV -@@ EIGENVALUE SUM = -2.829138 Ha +FERMI ENERGY = -0.29306671 eV +@@ EIGENVALUE SUM = -2.830263 Ha @@ ION_ION = 13.484827 Ha -@@ ELECTROSTATIC = -23.110566 Ha -@@ VXC = -4.700964 Ha -@@ EXC = -4.295124 Ha -@@ TOTAL ENERGY = -12.049038 Ha -@@ estimated error = 3.12e-04 Ha +@@ ELECTROSTATIC = -23.109285 Ha +@@ VXC = -4.700685 Ha +@@ EXC = -4.295005 Ha +@@ TOTAL ENERGY = -12.049042 Ha +@@ estimated error = 3.13e-04 Ha Charge density mixing: Pulay - quench: [md: 0/100 scf: 3/100 step time: 0.09 scf time: 0.36 secs RMS[dV]: 1.43e-02 ] + quench: [md: 0/100 scf: 3/100 step time: 0.16 scf time: 0.65 secs RMS[dV]: 1.43e-02 ] -average potential = 2.95e-17 -Davidson converged in 3 steps +average potential = 8.85e-17 +Davidson converged in 2 steps -FERMI ENERGY = -0.25829180 eV -@@ EIGENVALUE SUM = -2.822186 Ha +FERMI ENERGY = -0.25801119 eV +@@ EIGENVALUE SUM = -2.822122 Ha @@ ION_ION = 13.484827 Ha -@@ ELECTROSTATIC = -23.117620 Ha -@@ VXC = -4.701304 Ha -@@ EXC = -4.295373 Ha -@@ TOTAL ENERGY = -12.049049 Ha -@@ estimated error = 1.02e-05 Ha +@@ ELECTROSTATIC = -23.117578 Ha +@@ VXC = -4.701299 Ha +@@ EXC = -4.295479 Ha +@@ TOTAL ENERGY = -12.049052 Ha +@@ estimated error = 1.05e-05 Ha Charge density mixing: Pulay - quench: [md: 0/100 scf: 4/100 step time: 0.11 scf time: 0.47 secs RMS[dV]: 4.03e-03 ] + quench: [md: 0/100 scf: 4/100 step time: 0.21 scf time: 0.86 secs RMS[dV]: 4.03e-03 ] -average potential = -1.56e-16 +average potential = -1.34e-16 Davidson converged in 1 steps -FERMI ENERGY = -0.14512754 eV -@@ EIGENVALUE SUM = -2.809039 Ha +FERMI ENERGY = -0.14589862 eV +@@ EIGENVALUE SUM = -2.808622 Ha @@ ION_ION = 13.484827 Ha -@@ ELECTROSTATIC = -23.130940 Ha -@@ VXC = -4.701708 Ha -@@ EXC = -4.295619 Ha -@@ TOTAL ENERGY = -12.049064 Ha -@@ estimated error = 4.75e-06 Ha +@@ ELECTROSTATIC = -23.131260 Ha +@@ VXC = -4.701821 Ha +@@ EXC = -4.295833 Ha +@@ TOTAL ENERGY = -12.049067 Ha +@@ estimated error = 4.70e-06 Ha Charge density mixing: Pulay WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 4 files = 0.4 Mb -WriteData: writing took 0.0 seconds, writing speed 76.098 Mbps +WriteData: writing took 0.0 seconds, writing speed 77.941 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 5 0] -19.9581 [2.000] -8.0394 [2.000] -3.4136 [2.000] -3.4136 [2.000] 2.6375 [0.000] -[kpt 0 5 1] 4.2945 [0.000] 5.4830 [0.000] 8.0772 [0.000] 8.0772 [0.000] 10.4562 [0.000] -[kpt 0 5 2] 11.1300 [0.000] 12.3110 [0.000] 12.3301 [0.000] 19.6679 [0.000] +[kpt 0 5 0] -19.9569 [2.000] -8.0387 [2.000] -3.4116 [2.000] -3.4116 [2.000] 2.6345 [0.000] +[kpt 0 5 1] 4.2921 [0.000] 5.4784 [0.000] 8.0788 [0.000] 8.0788 [0.000] 10.4525 [0.000] +[kpt 0 5 2] 11.1321 [0.000] 12.3078 [0.000] 12.3322 [0.000] 19.6651 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.250000 0.000000 -[kpt 1 5 0] -18.4884 [2.000] -7.8229 [2.000] -6.2978 [2.000] -5.4475 [2.000] 4.6602 [0.000] -[kpt 1 5 1] 6.2353 [0.000] 7.0000 [0.000] 7.4255 [0.000] 7.8877 [0.000] 12.2911 [0.000] -[kpt 1 5 2] 13.1988 [0.000] 14.2376 [0.000] 14.9601 [0.000] 19.2157 [0.000] +[kpt 1 5 0] -18.4871 [2.000] -7.8211 [2.000] -6.2970 [2.000] -5.4456 [2.000] 4.6574 [0.000] +[kpt 1 5 1] 6.2333 [0.000] 7.0012 [0.000] 7.4215 [0.000] 7.8880 [0.000] 12.2876 [0.000] +[kpt 1 5 2] 13.2007 [0.000] 14.2343 [0.000] 14.9620 [0.000] 19.2148 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0.000000 -[kpt 2 5 0] -14.6848 [2.000] -13.6712 [2.000] -6.8319 [2.000] -2.7395 [2.000] 1.3334 [0.000] -[kpt 2 5 1] 7.1584 [0.000] 10.5980 [0.000] 10.7230 [0.000] 11.9039 [0.000] 12.3083 [0.000] -[kpt 2 5 2] 13.3598 [0.000] 13.4422 [0.000] 16.1344 [0.000] 18.3629 [0.000] +[kpt 2 5 0] -14.6833 [2.000] -13.6699 [2.000] -6.8301 [2.000] -2.7385 [2.000] 1.3343 [0.000] +[kpt 2 5 1] 7.1597 [0.000] 10.5958 [0.000] 10.7206 [0.000] 11.9025 [0.000] 12.3062 [0.000] +[kpt 2 5 2] 13.3548 [0.000] 13.4373 [0.000] 16.1318 [0.000] 18.3580 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.250000 0.250000 0.000000 -[kpt 3 5 0] -15.6588 [2.000] -10.9337 [2.000] -9.3806 [2.000] -3.1196 [2.000] 2.4783 [0.000] -[kpt 3 5 1] 8.6703 [0.000] 9.8390 [0.000] 11.3871 [0.000] 12.0699 [0.000] 12.3987 [0.000] -[kpt 3 5 2] 12.8056 [0.000] 16.8923 [0.000] 17.1722 [0.000] 17.3043 [0.000] +[kpt 3 5 0] -15.6574 [2.000] -10.9321 [2.000] -9.3791 [2.000] -3.1187 [2.000] 2.4796 [0.000] +[kpt 3 5 1] 8.6678 [0.000] 9.8375 [0.000] 11.3828 [0.000] 12.0705 [0.000] 12.4004 [0.000] +[kpt 3 5 2] 12.8040 [0.000] 16.8892 [0.000] 17.1691 [0.000] 17.3015 [0.000] Total charge in supercell = 8.00000000 - quench: [md: 0/100 scf: 5/100 step time: 0.08 scf time: 0.55 secs RMS[dV]: 1.07e-02 ] + quench: [md: 0/100 scf: 5/100 step time: 0.13 scf time: 1.00 secs RMS[dV]: 1.05e-02 ] -average potential = 2.60e-17 -Davidson converged in 3 steps +average potential = -8.67e-17 +Davidson converged in 2 steps -FERMI ENERGY = -0.13834878 eV -@@ EIGENVALUE SUM = -2.808182 Ha +FERMI ENERGY = -0.13774587 eV +@@ EIGENVALUE SUM = -2.807897 Ha @@ ION_ION = 13.484827 Ha -@@ ELECTROSTATIC = -23.131818 Ha -@@ VXC = -4.701864 Ha -@@ EXC = -4.295754 Ha -@@ TOTAL ENERGY = -12.049064 Ha -@@ estimated error = 1.33e-07 Ha +@@ ELECTROSTATIC = -23.132001 Ha +@@ VXC = -4.701934 Ha +@@ EXC = -4.295930 Ha +@@ TOTAL ENERGY = -12.049068 Ha +@@ estimated error = 8.64e-08 Ha Charge density mixing: Pulay - quench: [md: 0/100 scf: 6/100 step time: 0.07 scf time: 0.62 secs RMS[dV]: 8.51e-04 ] + quench: [md: 0/100 scf: 6/100 step time: 0.12 scf time: 1.12 secs RMS[dV]: 1.02e-03 ] -average potential = -6.94e-18 +average potential = 1.13e-16 Davidson converged in 1 steps -FERMI ENERGY = -0.12252039 eV -@@ EIGENVALUE SUM = -2.807674 Ha +FERMI ENERGY = -0.11346467 eV +@@ EIGENVALUE SUM = -2.807425 Ha @@ ION_ION = 13.484827 Ha -@@ ELECTROSTATIC = -23.132329 Ha -@@ VXC = -4.701904 Ha -@@ EXC = -4.295793 Ha -@@ TOTAL ENERGY = -12.049065 Ha -@@ estimated error = 2.47e-08 Ha +@@ ELECTROSTATIC = -23.132470 Ha +@@ VXC = -4.701937 Ha +@@ EXC = -4.295937 Ha +@@ TOTAL ENERGY = -12.049068 Ha +@@ estimated error = 1.99e-08 Ha Charge density mixing: Pulay - quench: [md: 0/100 scf: 7/100 step time: 0.06 scf time: 0.69 secs RMS[dV]: 2.01e-03 ] + quench: [md: 0/100 scf: 7/100 step time: 0.09 scf time: 1.21 secs RMS[dV]: 3.15e-03 ] -average potential = -4.51e-17 -Davidson converged in 1 steps +average potential = -2.46e-16 +Davidson converged in 2 steps -FERMI ENERGY = -0.10469026 eV -@@ EIGENVALUE SUM = -2.807581 Ha +FERMI ENERGY = -0.10317884 eV +@@ EIGENVALUE SUM = -2.807382 Ha @@ ION_ION = 13.484827 Ha -@@ ELECTROSTATIC = -23.132415 Ha -@@ VXC = -4.701878 Ha -@@ EXC = -4.295773 Ha -@@ TOTAL ENERGY = -12.049065 Ha -@@ estimated error = 4.12e-09 Ha +@@ ELECTROSTATIC = -23.132510 Ha +@@ VXC = -4.701925 Ha +@@ EXC = -4.295928 Ha +@@ TOTAL ENERGY = -12.049068 Ha +@@ estimated error = 8.65e-10 Ha Charge density mixing: Pulay - quench: [md: 0/100 scf: 8/100 step time: 0.08 scf time: 0.77 secs RMS[dV]: 2.72e-03 ] + quench: [md: 0/100 scf: 8/100 step time: 0.21 scf time: 1.42 secs RMS[dV]: 1.79e-03 ] - Convergence criterion reached: Energy variation (5.82e-11) is lower than threshold (1.00e-10) + Convergence criterion reached: Energy variation (4.81e-11) is lower than threshold (1.00e-10) potential convergence has been achieved. stopping ... -[ 0 9 9 2 ] common_prototypes1.h: -final total energy from eig sum = -12.04906488 Ha +[ 0 9 9 3 ] common_prototypes1.h: +final total energy from eig sum = -12.04906829 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 9 0] -19.9532 [2.000] -8.0356 [2.000] -3.4079 [2.000] -3.4079 [2.000] 2.6922 [0.000] -[kpt 0 9 1] 4.3134 [0.000] 5.6513 [0.000] 8.0825 [0.000] 8.0825 [0.000] 10.5269 [0.000] -[kpt 0 9 2] 11.1347 [0.000] 12.3346 [0.000] 12.3980 [0.000] 19.7439 [0.000] +[kpt 0 9 0] -19.9527 [2.000] -8.0352 [2.000] -3.4069 [2.000] -3.4069 [2.000] 2.6941 [0.000] +[kpt 0 9 1] 4.3139 [0.000] 5.6585 [0.000] 8.0833 [0.000] 8.0833 [0.000] 10.5287 [0.000] +[kpt 0 9 2] 11.1360 [0.000] 12.3359 [0.000] 12.4026 [0.000] 19.7463 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.250000 0.000000 -[kpt 1 9 0] -18.4834 [2.000] -7.8175 [2.000] -6.2939 [2.000] -5.4419 [2.000] 4.7118 [0.000] -[kpt 1 9 1] 6.2519 [0.000] 7.0057 [0.000] 7.5627 [0.000] 7.9248 [0.000] 12.3583 [0.000] -[kpt 1 9 2] 13.2042 [0.000] 14.3222 [0.000] 14.9666 [0.000] 19.2422 [0.000] +[kpt 1 9 0] -18.4829 [2.000] -7.8166 [2.000] -6.2934 [2.000] -5.4410 [2.000] 4.7137 [0.000] +[kpt 1 9 1] 6.2524 [0.000] 7.0066 [0.000] 7.5682 [0.000] 7.9274 [0.000] 12.3601 [0.000] +[kpt 1 9 2] 13.2052 [0.000] 14.3267 [0.000] 14.9678 [0.000] 19.2429 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0.000000 -[kpt 2 9 0] -14.6796 [2.000] -13.6662 [2.000] -6.8263 [2.000] -2.7353 [2.000] 1.3372 [0.000] -[kpt 2 9 1] 7.1628 [0.000] 10.6358 [0.000] 10.7654 [0.000] 11.9152 [0.000] 12.3247 [0.000] -[kpt 2 9 2] 13.5327 [0.000] 13.6133 [0.000] 16.1742 [0.000] 18.4308 [0.000] +[kpt 2 9 0] -14.6789 [2.000] -13.6656 [2.000] -6.8254 [2.000] -2.7348 [2.000] 1.3378 [0.000] +[kpt 2 9 1] 7.1635 [0.000] 10.6371 [0.000] 10.7669 [0.000] 11.9156 [0.000] 12.3251 [0.000] +[kpt 2 9 2] 13.5399 [0.000] 13.6206 [0.000] 16.1752 [0.000] 18.4316 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.250000 0.250000 0.000000 -[kpt 3 9 0] -15.6537 [2.000] -10.9284 [2.000] -9.3754 [2.000] -3.1156 [2.000] 2.4827 [0.000] -[kpt 3 9 1] 8.7143 [0.000] 9.8501 [0.000] 11.5398 [0.000] 12.0937 [0.000] 12.4036 [0.000] -[kpt 3 9 2] 12.8235 [0.000] 16.9498 [0.000] 17.2268 [0.000] 17.3655 [0.000] +[kpt 3 9 0] -15.6531 [2.000] -10.9276 [2.000] -9.3747 [2.000] -3.1150 [2.000] 2.4834 [0.000] +[kpt 3 9 1] 8.7158 [0.000] 9.8504 [0.000] 11.5461 [0.000] 12.0953 [0.000] 12.4046 [0.000] +[kpt 3 9 2] 12.8237 [0.000] 16.9512 [0.000] 17.2286 [0.000] 17.3682 [0.000] Total charge in supercell = 8.00000000 - volume and energy per atom = 25.78492952 -163.93586867 eV + volume and energy per atom = 25.78492952 -163.93591508 eV Vdd took 0.000104 seconds WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 4 files = 0.4 Mb -WriteData: writing took 0.0 seconds, writing speed 76.020 Mbps +WriteData: writing took 0.0 seconds, writing speed 79.082 Mbps WriteRestart: writing took 0.0 seconds @@ -490,20 +493,20 @@ WriteRestart: writing took 0.0 seconds WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 4 files = 0.4 Mb -WriteData: writing took 0.0 seconds, writing speed 76.997 Mbps +WriteData: writing took 0.0 seconds, writing speed 79.181 Mbps WriteRestart: writing took 0.0 seconds --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 2.19 0.24 +1-TOTAL 3.21 0.36 ----------------------------------------------------------------------------- - 1-TOTAL: Init 1.33 0.15 - 1-TOTAL: run 0.86 0.10 + 1-TOTAL: Init 1.68 0.19 + 1-TOTAL: run 1.53 0.17 --------------------------------------------------------------------------- 1-TOTAL: run: Force 0.07 0.01 - 1-TOTAL: run: Scf steps 0.73 0.08 + 1-TOTAL: run: Scf steps 1.37 0.15 2-Force 0.07 0.01 ----------------------------------------------------------------------------- @@ -521,10 +524,10 @@ WriteRestart: writing took 0.0 seconds 2-Force: non-local-veff grad 0.00 0.00 2-Force: symmetrization 0.00 0.00 -2-Init 1.33 0.15 +2-Init 1.68 0.19 ----------------------------------------------------------------------------- - 2-Init: KpointClass 0.29 0.03 - 2-Init: LcaoGetPsi 0.82 0.09 + 2-Init: KpointClass 0.48 0.05 + 2-Init: LcaoGetPsi 0.81 0.09 2-Init: LcaoGetRho 0.03 0.00 2-Init: ReinitIonicPotentials 0.01 0.00 2-Init: betaxpsi 0.00 0.00 @@ -535,12 +538,12 @@ WriteRestart: writing took 0.0 seconds 2-Init: subdiag 0.01 0.00 2-Init: weights 0.00 0.00 -2-Scf steps 0.73 0.08 +2-Scf steps 1.37 0.15 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 0.27 0.03 - 2-Scf steps: GetNewRho 0.12 0.01 + 2-Scf steps: Davidson 0.32 0.04 + 2-Scf steps: GetNewRho 0.27 0.03 2-Scf steps: Hartree 0.07 0.01 - 2-Scf steps: MixRho 0.03 0.00 + 2-Scf steps: MixRho 0.05 0.01 2-Scf steps: exchange/correlation 0.10 0.01 3-ReinitIonicPotentials 0.01 0.00 @@ -562,7 +565,7 @@ WriteRestart: writing took 0.0 seconds 5-Functional 0.11 0.01 ----------------------------------------------------------------------------- - 5-Functional: apply gradient 0.02 0.00 + 5-Functional: apply gradient 0.01 0.00 5-Functional: apply laplacian 0.00 0.00 5-Functional: libxc 0.05 0.01 5-Functional: vxc 0.11 0.01 @@ -570,15 +573,15 @@ WriteRestart: writing took 0.0 seconds 5-Functional: vxc local 0.02 0.00 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 0.27 0.03 +6-Davidson 0.32 0.04 ----------------------------------------------------------------------------- 6-Davidson: Betaxpsi 0.01 0.00 - 6-Davidson: apply hamiltonian 0.10 0.01 - 6-Davidson: diagonalization 0.00 0.00 + 6-Davidson: apply hamiltonian 0.12 0.01 + 6-Davidson: diagonalization 0.02 0.00 6-Davidson: generate residuals 0.01 0.00 - 6-Davidson: matrix setup/reduce 0.02 0.00 + 6-Davidson: matrix setup/reduce 0.03 0.00 6-Davidson: normalization 0.00 0.00 - 6-Davidson: precondition 0.11 0.01 + 6-Davidson: precondition 0.12 0.01 6-Davidson: rotate orbitals 0.01 0.00 AppNls 0.01 0.00 @@ -591,20 +594,20 @@ AppNls 0.01 0.00 AppNls: nv 0.01 0.00 AppNls: nv_work 0.00 0.00 -App_gradient 0.03 0.00 +App_gradient 0.02 0.00 Compute Hpsi 0.01 0.00 ----------------------------------------------------------------------------- Compute Hpsi: AppNls 0.00 0.00 Compute Hpsi: Threaded Apply H 0.01 0.00 -GlobalSums 0.04 0.00 +GlobalSums 0.03 0.00 -Init 1.05 0.12 +Init 1.20 0.13 Init Voronoi 0.03 0.00 -Mix rho 0.03 0.00 +Mix rho 0.05 0.01 ----------------------------------------------------------------------------- Mix rho: Pulay 0.03 0.00 @@ -613,15 +616,15 @@ Orbital 0.00 0.00 Orbital: phase and set 0.00 0.00 Orbital: proj cal 0.00 0.00 -VhPfft 0.03 0.00 +VhPfft 0.04 0.00 Weight 0.00 0.00 -radial beta 0.11 0.01 +radial beta 0.10 0.01 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 0.01 0.01 0.01 +GlobalSums 0.03 0.03 0.03 ----------------------------------------------------------------------------- diff --git a/tests/RMG/graphite_stress/input.ref.log b/tests/RMG/graphite_stress/input.ref.log index a6410b21e..33174cd1f 100644 --- a/tests/RMG/graphite_stress/input.ref.log +++ b/tests/RMG/graphite_stress/input.ref.log @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: 5.5.0-develop-3bd88309 -Build Date: Mar 23 2024 15:06:18 -Start time: Mon Mar 25 13:36:26 2024 +Code Revision: 6.1.0-develop-97c024da +Build Date: Jun 20 2024 17:43:18 +Start time: Thu Jun 20 17:52:28 2024 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -104,11 +104,14 @@ SCF Cycle Settings Hartree Solver: PFFT Interpolation type: FFT +Adaptive Interpolation + On: cmix 0.866858124 + Finite Difference parameters Kohn Sham FD Order: 12 Force Gradient Order: FFT Adaptive Finite Differencing: On - Adaptive CFAC: 0.359670820 + Adaptive CFAC: 0.314460036 Subspace Diagonalization Options Frequency: every 1 SCF step(s) @@ -199,7 +202,7 @@ Species X Y Z dX dY dZ 3.01644009 3.57652955 4.23227104 5.00000000 -Van der Waals correlation energy = 6.082593966e-02 Ha +Van der Waals correlation energy = 6.082593961e-02 Ha Diagonalization using lapack for step=0 count=1 @@ -224,7 +227,7 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0 [kpt 0 -1 0] -12.9642 [2.000] -12.8274 [2.000] -1.9144 [2.000] -1.9049 [2.000] -0.8310 [2.000] [kpt 0 -1 1] -0.7684 [2.000] -0.1704 [2.000] 0.2462 [2.000] 13.3934 [0.000] 13.5471 [0.000] -[kpt 0 -1 2] 16.5051 [0.000] 16.5615 [0.000] 17.0320 [0.000] 17.0525 [0.000] 21.4567 [0.000] +[kpt 0 -1 2] 16.5050 [0.000] 16.5615 [0.000] 17.0320 [0.000] 17.0525 [0.000] 21.4567 [0.000] [kpt 0 -1 3] 21.4762 [0.000] @@ -233,7 +236,7 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 [kpt 1 -1 0] -9.7512 [2.000] -9.6696 [2.000] -6.8946 [2.000] -6.8490 [2.000] -2.8683 [2.000] -[kpt 1 -1 1] -2.8581 [2.000] 2.7787 [2.000] 3.3117 [2.000] 7.8537 [0.000] 8.1801 [0.000] +[kpt 1 -1 1] -2.8582 [2.000] 2.7787 [2.000] 3.3117 [2.000] 7.8537 [0.000] 8.1801 [0.000] [kpt 1 -1 2] 16.6620 [0.000] 16.7793 [0.000] 23.4321 [0.000] 23.4889 [0.000] 27.1837 [0.000] [kpt 1 -1 3] 27.2197 [0.000] @@ -274,11 +277,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0 [kpt 5 -1 0] -10.9285 [2.000] -10.7986 [2.000] -5.7554 [2.000] -5.7071 [2.000] -1.7554 [2.000] [kpt 5 -1 1] -1.7509 [2.000] 1.5828 [2.000] 2.2025 [2.000] 9.4253 [0.000] 9.8155 [0.000] -[kpt 5 -1 2] 15.1024 [0.000] 15.2697 [0.000] 23.0354 [0.000] 23.0404 [0.000] 25.5058 [0.000] +[kpt 5 -1 2] 15.1024 [0.000] 15.2696 [0.000] 23.0354 [0.000] 23.0404 [0.000] 25.5058 [0.000] [kpt 5 -1 3] 25.5574 [0.000] -Van der Waals correlation energy = 6.082593966e-02 Ha +Van der Waals correlation energy = 6.082593961e-02 Ha Davidson converged in 5 steps Davidson converged in 4 steps Davidson converged in 5 steps @@ -286,37 +289,37 @@ Davidson converged in 5 steps Davidson converged in 5 steps Davidson converged in 5 steps -FERMI ENERGY = 4.41237108 eV -@@ EIGENVALUE SUM = -2.716633 Ha +FERMI ENERGY = 4.41237788 eV +@@ EIGENVALUE SUM = -2.716632 Ha @@ ION_ION = -16.763506 Ha @@ ELECTROSTATIC = -5.571357 Ha @@ VXC = -8.846454 Ha @@ EXC = -6.839314 Ha -@@ TOTAL ENERGY = -23.044355 Ha +@@ TOTAL ENERGY = -23.044354 Ha @@ estimated error = **************** Charge density mixing: Pulay WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.2 Mb -WriteData: writing took 0.0 seconds, writing speed 92.817 Mbps +WriteData: writing took 0.0 seconds, writing speed 93.725 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 [kpt 0 0 0] -13.9244 [2.000] -13.7960 [2.000] -2.2610 [2.000] -2.2422 [2.000] -1.2300 [2.000] -[kpt 0 0 1] -1.2170 [2.000] -1.2156 [2.000] -0.2834 [2.000] 13.0259 [0.000] 13.2038 [0.000] -[kpt 0 0 2] 13.8013 [0.000] 13.9604 [0.000] 14.1522 [0.000] 15.3839 [0.000] 15.4210 [0.000] -[kpt 0 0 3] 18.0449 [0.000] +[kpt 0 0 1] -1.2170 [2.000] -1.2156 [2.000] -0.2834 [2.000] 13.0258 [0.000] 13.2038 [0.000] +[kpt 0 0 2] 13.8000 [0.000] 13.9602 [0.000] 14.1517 [0.000] 15.3839 [0.000] 15.4209 [0.000] +[kpt 0 0 3] 18.0445 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 0 0] -10.5430 [2.000] -10.4489 [2.000] -7.7327 [2.000] -7.6633 [2.000] -3.4061 [2.000] -[kpt 1 0 1] -3.3720 [2.000] 2.5073 [2.000] 3.0879 [2.000] 7.4618 [0.000] 7.8172 [0.000] -[kpt 1 0 2] 13.8395 [0.000] 14.0453 [0.000] 17.8838 [0.000] 20.2691 [0.000] 21.2984 [0.000] -[kpt 1 0 3] 22.3315 [0.000] +[kpt 1 0 0] -10.5431 [2.000] -10.4489 [2.000] -7.7327 [2.000] -7.6633 [2.000] -3.4061 [2.000] +[kpt 1 0 1] -3.3720 [2.000] 2.5073 [2.000] 3.0879 [2.000] 7.4627 [0.000] 7.8170 [0.000] +[kpt 1 0 2] 13.8396 [0.000] 14.0458 [0.000] 17.9090 [0.000] 20.2716 [0.000] 21.2980 [0.000] +[kpt 1 0 3] 22.3289 [0.000] @@ -324,9 +327,9 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 [kpt 2 0 0] -12.5300 [2.000] -12.4145 [2.000] -4.8913 [2.000] -4.8441 [2.000] -2.6630 [2.000] -[kpt 2 0 1] -2.6349 [2.000] 0.4223 [2.000] 1.2620 [2.000] 10.2066 [0.000] 10.4942 [0.000] -[kpt 2 0 2] 14.0782 [0.000] 14.2149 [0.000] 15.5309 [0.000] 17.7885 [0.000] 17.9923 [0.000] -[kpt 2 0 3] 18.9161 [0.000] +[kpt 2 0 1] -2.6349 [2.000] 0.4223 [2.000] 1.2620 [2.000] 10.2064 [0.000] 10.4943 [0.000] +[kpt 2 0 2] 14.0781 [0.000] 14.2142 [0.000] 15.5260 [0.000] 17.7884 [0.000] 17.9925 [0.000] +[kpt 2 0 3] 18.9294 [0.000] @@ -334,7 +337,7 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 [kpt 3 0 0] -14.6339 [2.000] -14.4989 [2.000] -2.0709 [2.000] -1.1005 [2.000] -0.5702 [2.000] -[kpt 3 0 1] -0.5501 [2.000] 0.0429 [2.000] 0.0577 [2.000] 12.9373 [0.000] 13.1982 [0.000] +[kpt 3 0 1] -0.5501 [2.000] 0.0429 [2.000] 0.0577 [2.000] 12.9373 [0.000] 13.1981 [0.000] [kpt 3 0 2] 13.2273 [0.000] 14.2794 [0.000] 14.3048 [0.000] 14.8749 [0.000] 14.9759 [0.000] [kpt 3 0 3] 17.3469 [0.000] @@ -343,10 +346,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 0 0] -9.0357 [2.000] -8.9897 [2.000] -8.1365 [2.000] -8.1196 [2.000] -5.5090 [2.000] -[kpt 4 0 1] -5.4672 [2.000] 4.0773 [2.000] 4.4124 [2.000] 6.2456 [0.000] 6.3398 [0.000] -[kpt 4 0 2] 17.1057 [0.000] 17.4039 [0.000] 19.0159 [0.000] 19.4200 [0.000] 20.9413 [0.000] -[kpt 4 0 3] 22.1497 [0.000] +[kpt 4 0 0] -9.0357 [2.000] -8.9897 [2.000] -8.1365 [2.000] -8.1195 [2.000] -5.5088 [2.000] +[kpt 4 0 1] -5.4672 [2.000] 4.0773 [2.000] 4.4124 [2.000] 6.2456 [0.000] 6.3390 [0.000] +[kpt 4 0 2] 17.4040 [0.000] 17.6270 [0.000] 18.9911 [0.000] 19.4198 [0.000] 20.9412 [0.000] +[kpt 4 0 3] 22.1582 [0.000] @@ -354,39 +357,39 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 [kpt 5 0 0] -11.8470 [2.000] -11.7380 [2.000] -6.4844 [2.000] -6.4191 [2.000] -2.1583 [2.000] -[kpt 5 0 1] -2.1352 [2.000] 1.1580 [2.000] 1.9210 [2.000] 8.9489 [0.000] 9.3812 [0.000] -[kpt 5 0 2] 12.5141 [0.000] 12.6746 [0.000] 16.3497 [0.000] 20.7833 [0.000] 21.6172 [0.000] +[kpt 5 0 1] -2.1352 [2.000] 1.1580 [2.000] 1.9209 [2.000] 8.9482 [0.000] 9.3809 [0.000] +[kpt 5 0 2] 12.5139 [0.000] 12.6747 [0.000] 16.3403 [0.000] 20.7794 [0.000] 21.6171 [0.000] [kpt 5 0 3] 21.6750 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 0/20 scf: 0/20 step time: 2.25 scf time: 2.34 secs RMS[dV]: ******** ] + quench: [md: 0/20 scf: 0/20 step time: 2.66 scf time: 2.74 secs RMS[dV]: ******** ] -Van der Waals correlation energy = 7.142094540e-02 Ha -average potential = 1.04e-16 +Van der Waals correlation energy = 7.142170524e-02 Ha +average potential = -1.43e-16 Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 2 steps +Davidson converged in 3 steps Davidson converged in 2 steps -FERMI ENERGY = 5.61028018 eV -@@ EIGENVALUE SUM = -1.732899 Ha +FERMI ENERGY = 5.60927525 eV +@@ EIGENVALUE SUM = -1.732864 Ha @@ ION_ION = -16.763506 Ha -@@ ELECTROSTATIC = -6.530775 Ha -@@ VXC = -9.145408 Ha -@@ EXC = -7.080259 Ha -@@ TOTAL ENERGY = -22.962031 Ha +@@ ELECTROSTATIC = -6.530821 Ha +@@ VXC = -9.145422 Ha +@@ EXC = -7.080270 Ha +@@ TOTAL ENERGY = -22.962039 Ha @@ estimated error = 2.19e-01 Ha Charge density mixing: Pulay - quench: [md: 0/20 scf: 1/20 step time: 1.42 scf time: 3.76 secs RMS[dV]: 8.03e-02 ] + quench: [md: 0/20 scf: 1/20 step time: 1.26 scf time: 4.00 secs RMS[dV]: 8.03e-02 ] -Van der Waals correlation energy = 7.707727356e-02 Ha -average potential = -2.62e-16 +Van der Waals correlation energy = 7.707254999e-02 Ha +average potential = 4.93e-17 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -394,95 +397,95 @@ Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 2 steps -FERMI ENERGY = 6.14002819 eV -@@ EIGENVALUE SUM = -1.288420 Ha +FERMI ENERGY = 6.14015782 eV +@@ EIGENVALUE SUM = -1.288740 Ha @@ ION_ION = -16.763506 Ha -@@ ELECTROSTATIC = -6.998059 Ha -@@ VXC = -9.303473 Ha -@@ EXC = -7.208720 Ha -@@ TOTAL ENERGY = -22.955231 Ha +@@ ELECTROSTATIC = -6.997706 Ha +@@ VXC = -9.303363 Ha +@@ EXC = -7.208632 Ha +@@ TOTAL ENERGY = -22.955221 Ha @@ estimated error = 2.37e-02 Ha Charge density mixing: Pulay - quench: [md: 0/20 scf: 2/20 step time: 1.16 scf time: 4.91 secs RMS[dV]: 2.42e-02 ] + quench: [md: 0/20 scf: 2/20 step time: 1.19 scf time: 5.19 secs RMS[dV]: 2.41e-02 ] -Van der Waals correlation energy = 7.690815754e-02 Ha -average potential = -2.96e-17 +Van der Waals correlation energy = 7.692750084e-02 Ha +average potential = -2.15e-16 Davidson converged in 2 steps Davidson converged in 7 steps Davidson converged in 3 steps Davidson converged in 3 steps -Davidson converged in 7 steps +Davidson converged in 6 steps Davidson converged in 3 steps -FERMI ENERGY = 6.10333975 eV -@@ EIGENVALUE SUM = -1.335155 Ha +FERMI ENERGY = 6.10518812 eV +@@ EIGENVALUE SUM = -1.333494 Ha @@ ION_ION = -16.763506 Ha -@@ ELECTROSTATIC = -6.949248 Ha -@@ VXC = -9.296879 Ha -@@ EXC = -7.204535 Ha -@@ TOTAL ENERGY = -22.955564 Ha -@@ estimated error = 5.72e-04 Ha +@@ ELECTROSTATIC = -6.951014 Ha +@@ VXC = -9.297385 Ha +@@ EXC = -7.204934 Ha +@@ TOTAL ENERGY = -22.955562 Ha +@@ estimated error = 5.65e-04 Ha Charge density mixing: Pulay - quench: [md: 0/20 scf: 3/20 step time: 1.51 scf time: 6.43 secs RMS[dV]: 7.81e-03 ] + quench: [md: 0/20 scf: 3/20 step time: 2.47 scf time: 7.66 secs RMS[dV]: 7.85e-03 ] -Van der Waals correlation energy = 7.704485776e-02 Ha -average potential = 1.68e-16 +Van der Waals correlation energy = 7.704598047e-02 Ha +average potential = -5.43e-17 Davidson converged in 4 steps Davidson converged in 4 steps Davidson converged in 4 steps Davidson converged in 5 steps Davidson converged in 5 steps -Davidson incomplete convergence steps = 8 +Davidson converged in 4 steps -FERMI ENERGY = 6.11516733 eV -@@ EIGENVALUE SUM = -1.324181 Ha +FERMI ENERGY = 6.11518535 eV +@@ EIGENVALUE SUM = -1.324146 Ha @@ ION_ION = -16.763506 Ha -@@ ELECTROSTATIC = -6.960936 Ha -@@ VXC = -9.300456 Ha -@@ EXC = -7.207398 Ha +@@ ELECTROSTATIC = -6.960974 Ha +@@ VXC = -9.300465 Ha +@@ EXC = -7.207405 Ha @@ TOTAL ENERGY = -22.955566 Ha -@@ estimated error = 1.92e-05 Ha +@@ estimated error = 1.58e-05 Ha Charge density mixing: Pulay - quench: [md: 0/20 scf: 4/20 step time: 2.15 scf time: 8.58 secs RMS[dV]: 9.02e-04 ] + quench: [md: 0/20 scf: 4/20 step time: 2.46 scf time: 10.12 secs RMS[dV]: 8.46e-04 ] -Van der Waals correlation energy = 7.705398350e-02 Ha -average potential = -1.58e-16 +Van der Waals correlation energy = 7.705365878e-02 Ha +average potential = 1.73e-17 Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 2 steps -Davidson converged in 3 steps +Davidson converged in 2 steps Davidson incomplete convergence steps = 8 -FERMI ENERGY = 6.11495825 eV -@@ EIGENVALUE SUM = -1.324440 Ha +FERMI ENERGY = 6.11509011 eV +@@ EIGENVALUE SUM = -1.324318 Ha @@ ION_ION = -16.763506 Ha -@@ ELECTROSTATIC = -6.960649 Ha -@@ VXC = -9.300302 Ha -@@ EXC = -7.207273 Ha +@@ ELECTROSTATIC = -6.960782 Ha +@@ VXC = -9.300357 Ha +@@ EXC = -7.207318 Ha @@ TOTAL ENERGY = -22.955566 Ha -@@ estimated error = 9.26e-07 Ha +@@ estimated error = 9.62e-07 Ha Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 5 0] -11.5861 [2.000] -11.4015 [2.000] 0.0285 [2.000] 0.5853 [2.000] 0.6133 [2.000] -[kpt 0 5 1] 1.2775 [2.000] 1.6574 [2.000] 1.6767 [2.000] 13.3108 [0.000] 15.0797 [0.000] -[kpt 0 5 2] 15.3453 [0.000] 16.2649 [0.000] 16.4587 [0.000] 17.3024 [0.000] 17.9189 [0.000] -[kpt 0 5 3] 17.9909 [0.000] +[kpt 0 5 0] -11.5859 [2.000] -11.4013 [2.000] 0.0286 [2.000] 0.5856 [2.000] 0.6136 [2.000] +[kpt 0 5 1] 1.2775 [2.000] 1.6577 [2.000] 1.6770 [2.000] 13.3108 [0.000] 15.0799 [0.000] +[kpt 0 5 2] 15.3455 [0.000] 16.2650 [0.000] 16.4588 [0.000] 17.3025 [0.000] 17.9192 [0.000] +[kpt 0 5 3] 17.9912 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 5 0] -8.0732 [2.000] -7.9360 [2.000] -5.1696 [2.000] -5.0672 [2.000] -0.6213 [2.000] -[kpt 1 5 1] -0.5704 [2.000] 3.9776 [2.000] 4.7843 [2.000] 8.9821 [0.000] 9.5187 [0.000] -[kpt 1 5 2] 15.9946 [0.000] 16.2834 [0.000] 17.5736 [0.000] 19.4324 [0.000] 20.5173 [0.000] +[kpt 1 5 0] -8.0729 [2.000] -7.9358 [2.000] -5.1694 [2.000] -5.0669 [2.000] -0.6211 [2.000] +[kpt 1 5 1] -0.5701 [2.000] 3.9777 [2.000] 4.7844 [2.000] 8.9822 [0.000] 9.5188 [0.000] +[kpt 1 5 2] 15.9947 [0.000] 16.2836 [0.000] 17.5736 [0.000] 19.4323 [0.000] 20.5173 [0.000] [kpt 1 5 3] 21.4840 [0.000] @@ -490,125 +493,125 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 5 0] -10.1411 [2.000] -9.9744 [2.000] -2.1877 [2.000] -2.1174 [2.000] 0.1470 [2.000] -[kpt 2 5 1] 0.1893 [2.000] 1.7426 [2.000] 2.8819 [2.000] 11.9728 [0.000] 12.4212 [0.000] -[kpt 2 5 2] 15.0384 [0.000] 16.3488 [0.000] 16.6568 [0.000] 18.4630 [0.000] 20.1536 [0.000] -[kpt 2 5 3] 20.5641 [0.000] +[kpt 2 5 0] -10.1410 [2.000] -9.9742 [2.000] -2.1875 [2.000] -2.1171 [2.000] 0.1473 [2.000] +[kpt 2 5 1] 0.1896 [2.000] 1.7426 [2.000] 2.8820 [2.000] 11.9729 [0.000] 12.4214 [0.000] +[kpt 2 5 2] 15.0386 [0.000] 16.3490 [0.000] 16.6569 [0.000] 18.4636 [0.000] 20.1541 [0.000] +[kpt 2 5 3] 20.5646 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 5 0] -12.3205 [2.000] -12.1266 [2.000] -0.8599 [2.000] 0.4326 [2.000] 2.3632 [2.000] -[kpt 3 5 1] 2.3933 [2.000] 3.0271 [2.000] 3.0489 [2.000] 12.4283 [0.000] 15.4553 [0.000] -[kpt 3 5 2] 15.5682 [0.000] 16.5438 [0.000] 16.8779 [0.000] 16.9105 [0.000] 17.1360 [0.000] -[kpt 3 5 3] 17.3423 [0.000] +[kpt 3 5 0] -12.3203 [2.000] -12.1265 [2.000] -0.8598 [2.000] 0.4327 [2.000] 2.3635 [2.000] +[kpt 3 5 1] 2.3936 [2.000] 3.0275 [2.000] 3.0492 [2.000] 12.4284 [0.000] 15.4555 [0.000] +[kpt 3 5 2] 15.5683 [0.000] 16.5439 [0.000] 16.8781 [0.000] 16.9107 [0.000] 17.1361 [0.000] +[kpt 3 5 3] 17.3424 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 5 0] -6.4799 [2.000] -6.4127 [2.000] -5.5691 [2.000] -5.5418 [2.000] -2.8843 [2.000] -[kpt 4 5 1] -2.8201 [2.000] 5.6612 [2.000] 6.1150 [2.000] 7.9170 [0.000] 8.0168 [0.000] -[kpt 4 5 2] 17.9290 [0.000] 18.0320 [0.000] 19.0040 [0.000] 19.7785 [0.000] 19.9710 [0.000] -[kpt 4 5 3] 20.6244 [0.000] +[kpt 4 5 0] -6.4796 [2.000] -6.4125 [2.000] -5.5688 [2.000] -5.5416 [2.000] -2.8841 [2.000] +[kpt 4 5 1] -2.8199 [2.000] 5.6613 [2.000] 6.1151 [2.000] 7.9171 [0.000] 8.0169 [0.000] +[kpt 4 5 2] 17.9289 [0.000] 18.0313 [0.000] 19.0038 [0.000] 19.7784 [0.000] 19.9703 [0.000] +[kpt 4 5 3] 20.6242 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 5 0] -9.4325 [2.000] -9.2747 [2.000] -3.8702 [2.000] -3.7741 [2.000] 0.7265 [2.000] -[kpt 5 5 1] 0.7603 [2.000] 2.5268 [2.000] 3.5721 [2.000] 10.4783 [0.000] 11.1365 [0.000] -[kpt 5 5 2] 14.6637 [0.000] 14.8791 [0.000] 16.0586 [0.000] 19.3348 [0.000] 21.7988 [0.000] -[kpt 5 5 3] 24.5971 [0.000] +[kpt 5 5 0] -9.4323 [2.000] -9.2745 [2.000] -3.8700 [2.000] -3.7739 [2.000] 0.7268 [2.000] +[kpt 5 5 1] 0.7606 [2.000] 2.5269 [2.000] 3.5722 [2.000] 10.4784 [0.000] 11.1366 [0.000] +[kpt 5 5 2] 14.6638 [0.000] 14.8793 [0.000] 16.0587 [0.000] 19.3362 [0.000] 21.9713 [0.000] +[kpt 5 5 3] 24.5973 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 0/20 scf: 5/20 step time: 1.36 scf time: 9.94 secs RMS[dV]: 3.88e-04 ] + quench: [md: 0/20 scf: 5/20 step time: 1.27 scf time: 11.39 secs RMS[dV]: 3.43e-04 ] -Van der Waals correlation energy = 7.707802052e-02 Ha -average potential = 5.67e-17 +Van der Waals correlation energy = 7.707819888e-02 Ha +average potential = 9.38e-17 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 1 steps Davidson converged in 2 steps Davidson converged in 2 steps +Davidson incomplete convergence steps = 8 -FERMI ENERGY = 6.11665250 eV -@@ EIGENVALUE SUM = -1.322852 Ha +FERMI ENERGY = 6.11669457 eV +@@ EIGENVALUE SUM = -1.322818 Ha @@ ION_ION = -16.763506 Ha -@@ ELECTROSTATIC = -6.962337 Ha -@@ VXC = -9.300804 Ha -@@ EXC = -7.207676 Ha +@@ ELECTROSTATIC = -6.962373 Ha +@@ VXC = -9.300815 Ha +@@ EXC = -7.207685 Ha @@ TOTAL ENERGY = -22.955566 Ha -@@ estimated error = 3.96e-07 Ha +@@ estimated error = 4.00e-07 Ha Charge density mixing: Pulay - quench: [md: 0/20 scf: 6/20 step time: 1.22 scf time: 11.17 secs RMS[dV]: 2.19e-04 ] + quench: [md: 0/20 scf: 6/20 step time: 1.34 scf time: 12.73 secs RMS[dV]: 2.70e-04 ] -Van der Waals correlation energy = 7.708092414e-02 Ha -average potential = 2.96e-17 -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps +Van der Waals correlation energy = 7.708062991e-02 Ha +average potential = 2.54e-16 Davidson converged in 3 steps Davidson converged in 3 steps +Davidson converged in 4 steps Davidson converged in 3 steps +Davidson converged in 4 steps +Davidson incomplete convergence steps = 8 -FERMI ENERGY = 6.11701293 eV -@@ EIGENVALUE SUM = -1.322543 Ha +FERMI ENERGY = 6.11700083 eV +@@ EIGENVALUE SUM = -1.322556 Ha @@ ION_ION = -16.763506 Ha -@@ ELECTROSTATIC = -6.962667 Ha -@@ VXC = -9.300916 Ha -@@ EXC = -7.207766 Ha +@@ ELECTROSTATIC = -6.962653 Ha +@@ VXC = -9.300910 Ha +@@ EXC = -7.207762 Ha @@ TOTAL ENERGY = -22.955566 Ha -@@ estimated error = 2.54e-08 Ha +@@ estimated error = 2.28e-08 Ha Charge density mixing: Pulay - quench: [md: 0/20 scf: 7/20 step time: 1.28 scf time: 12.45 secs RMS[dV]: 2.35e-05 ] + quench: [md: 0/20 scf: 7/20 step time: 2.36 scf time: 15.09 secs RMS[dV]: 2.29e-05 ] -Van der Waals correlation energy = 7.708158808e-02 Ha -average potential = -1.48e-17 +Van der Waals correlation energy = 7.708141005e-02 Ha +average potential = 3.95e-17 +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -Davidson converged in 4 steps Davidson converged in 3 steps -Davidson converged in 5 steps -Davidson converged in 4 steps -FERMI ENERGY = 6.11708847 eV -@@ EIGENVALUE SUM = -1.322506 Ha +FERMI ENERGY = 6.11709361 eV +@@ EIGENVALUE SUM = -1.322503 Ha @@ ION_ION = -16.763506 Ha -@@ ELECTROSTATIC = -6.962706 Ha +@@ ELECTROSTATIC = -6.962710 Ha @@ VXC = -9.300936 Ha @@ EXC = -7.207784 Ha @@ TOTAL ENERGY = -22.955566 Ha -@@ estimated error = 5.11e-10 Ha -Van der Waals correlation energy = 7.708148757e-02 Ha +@@ estimated error = 8.48e-10 Ha +Van der Waals correlation energy = 7.708135460e-02 Ha Charge density mixing: Pulay - quench: [md: 0/20 scf: 8/20 step time: 1.58 scf time: 14.03 secs RMS[dV]: 2.70e-05 ] + quench: [md: 0/20 scf: 8/20 step time: 1.66 scf time: 16.75 secs RMS[dV]: 2.36e-05 ] - Convergence criterion reached: Energy variation (7.99e-11) is lower than threshold (1.00e-10) + Convergence criterion reached: Energy variation (6.59e-11) is lower than threshold (1.00e-10) potential convergence has been achieved. stopping ... -[ 0 9 9 16 ] common_prototypes1.h: -final total energy from eig sum = -22.95556635 Ha +[ 0 9 9 23 ] common_prototypes1.h: +final total energy from eig sum = -22.95556643 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 [kpt 0 9 0] -11.5828 [2.000] -11.3981 [2.000] 0.0302 [2.000] 0.5892 [2.000] 0.6172 [2.000] -[kpt 0 9 1] 1.2796 [2.000] 1.6614 [2.000] 1.6807 [2.000] 13.3102 [0.000] 15.0823 [0.000] -[kpt 0 9 2] 15.3481 [0.000] 16.2682 [0.000] 16.4622 [0.000] 17.3023 [0.000] 17.9219 [0.000] +[kpt 0 9 1] 1.2796 [2.000] 1.6614 [2.000] 1.6807 [2.000] 13.3102 [0.000] 15.0824 [0.000] +[kpt 0 9 2] 15.3481 [0.000] 16.2682 [0.000] 16.4622 [0.000] 17.3023 [0.000] 17.9220 [0.000] [kpt 0 9 3] 17.9941 [0.000] @@ -617,8 +620,8 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 [kpt 1 9 0] -8.0697 [2.000] -7.9325 [2.000] -5.1660 [2.000] -5.0635 [2.000] -0.6174 [2.000] -[kpt 1 9 1] -0.5665 [2.000] 3.9795 [2.000] 4.7865 [2.000] 8.9841 [0.000] 9.5210 [0.000] -[kpt 1 9 2] 15.9976 [0.000] 16.2866 [0.000] 17.5732 [0.000] 19.4309 [0.000] 20.5163 [0.000] +[kpt 1 9 1] -0.5665 [2.000] 3.9795 [2.000] 4.7865 [2.000] 8.9842 [0.000] 9.5210 [0.000] +[kpt 1 9 2] 15.9977 [0.000] 16.2866 [0.000] 17.5733 [0.000] 19.4310 [0.000] 20.5163 [0.000] [kpt 1 9 3] 21.4830 [0.000] @@ -627,9 +630,9 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 [kpt 2 9 0] -10.1378 [2.000] -9.9709 [2.000] -2.1840 [2.000] -2.1136 [2.000] 0.1510 [2.000] -[kpt 2 9 1] 0.1933 [2.000] 1.7443 [2.000] 2.8842 [2.000] 11.9751 [0.000] 12.4237 [0.000] -[kpt 2 9 2] 15.0379 [0.000] 16.3520 [0.000] 16.6601 [0.000] 18.4627 [0.000] 20.1549 [0.000] -[kpt 2 9 3] 20.5667 [0.000] +[kpt 2 9 1] 0.1933 [2.000] 1.7443 [2.000] 2.8842 [2.000] 11.9751 [0.000] 12.4238 [0.000] +[kpt 2 9 2] 15.0379 [0.000] 16.3520 [0.000] 16.6601 [0.000] 18.4629 [0.000] 20.1550 [0.000] +[kpt 2 9 3] 20.5669 [0.000] @@ -648,7 +651,7 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0 [kpt 4 9 0] -6.4764 [2.000] -6.4092 [2.000] -5.5654 [2.000] -5.5382 [2.000] -2.8805 [2.000] [kpt 4 9 1] -2.8162 [2.000] 5.6633 [2.000] 6.1171 [2.000] 7.9191 [0.000] 8.0192 [0.000] -[kpt 4 9 2] 17.9294 [0.000] 18.0323 [0.000] 19.0054 [0.000] 19.7815 [0.000] 19.9714 [0.000] +[kpt 4 9 2] 17.9294 [0.000] 18.0321 [0.000] 19.0053 [0.000] 19.7815 [0.000] 19.9712 [0.000] [kpt 4 9 3] 20.6246 [0.000] @@ -657,26 +660,26 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 [kpt 5 9 0] -9.4291 [2.000] -9.2712 [2.000] -3.8666 [2.000] -3.7704 [2.000] 0.7305 [2.000] -[kpt 5 9 1] 0.7643 [2.000] 2.5286 [2.000] 3.5743 [2.000] 10.4804 [0.000] 11.1389 [0.000] -[kpt 5 9 2] 14.6668 [0.000] 14.8822 [0.000] 16.0583 [0.000] 19.3347 [0.000] 21.7958 [0.000] -[kpt 5 9 3] 24.6009 [0.000] +[kpt 5 9 1] 0.7643 [2.000] 2.5286 [2.000] 3.5744 [2.000] 10.4804 [0.000] 11.1389 [0.000] +[kpt 5 9 2] 14.6668 [0.000] 14.8823 [0.000] 16.0583 [0.000] 19.3346 [0.000] 21.7918 [0.000] +[kpt 5 9 3] 23.3897 [0.000] Total charge in supercell = 16.00000000 -Van der Waals correlation energy = 7.708155724e-02 Ha -Van der Waals correlation energy = 7.708155724e-02 Ha +Van der Waals correlation energy = 7.708141081e-02 Ha +Van der Waals correlation energy = 7.708141081e-02 Ha stress total in unit of kbar - 42.394472 -0.000000 0.000000 - -0.000000 42.394472 0.000000 - 0.000000 0.000000 18.259430 - volume and energy per atom = 8.81819435 -156.16318556 eV + 42.567144 0.000000 -0.000000 + 0.000000 42.567144 -0.000000 + 0.000000 0.000000 18.276115 + volume and energy per atom = 8.81819435 -156.16318612 eV - Vdd took 0.000075 seconds + Vdd took 0.000091 seconds WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.1 Mb -WriteData: writing took 0.0 seconds, writing speed 89.869 Mbps +WriteData: writing took 0.0 seconds, writing speed 90.661 Mbps WriteRestart: writing took 0.0 seconds @@ -699,25 +702,32 @@ WriteRestart: writing took 0.0 seconds max FZ = 0.00000000 Ha/a0 (ion 1) max F[x,y,z] = 0.00000000 Ha/a0 max |F| = 0.00000000 Ha/a0 (ion 1) -[ 0 9 9 16 ] common_prototypes1.h: tolerance = 0.00250000 Ha/a0 +[ 0 9 9 24 ] common_prototypes1.h: tolerance = 0.00250000 Ha/a0 cell forces (Ha/bohr) - 0.0073903 -0.0000000 0.0000000 - -0.0036951 0.0064002 0.0000000 - 0.0000000 0.0000000 0.0011578 + 0.0074204 0.0000000 -0.0000000 + -0.0037102 0.0064262 -0.0000000 + -0.0000000 0.0000000 0.0011588 WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.1 Mb -WriteData: writing took 0.0 seconds, writing speed 89.461 Mbps +WriteData: writing took 0.0 seconds, writing speed 92.430 Mbps WriteRestart: writing took 0.0 seconds relax: ---------- [rlx: 1/20] ---------- - bfgs: New volume = 242.224135 + bfgs: New volume = 242.238934 + + lattice a0: 4.67474488 0.00000000 0.00000000 + lattice a1: -2.33737244 4.04844782 0.00000000 + lattice a2: 0.00000000 0.00000000 12.79963209 + + New cell volume = 242.238934 + bfgs: energy error = 0.000000e+00 bfgs: gradient error = 0.000000e+00 - bfgs: cell grad error = 2.881918e-04 + bfgs: cell grad error = 2.893656e-04 -Van der Waals correlation energy = 7.823476172e-02 Ha +Van der Waals correlation energy = 7.823850183e-02 Ha Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -725,86 +735,86 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 6.00518866 eV -@@ EIGENVALUE SUM = -1.328651 Ha -@@ ION_ION = -16.736308 Ha -@@ ELECTROSTATIC = -6.977910 Ha -@@ VXC = -9.281705 Ha -@@ EXC = -7.194613 Ha -@@ TOTAL ENERGY = -22.955777 Ha +FERMI ENERGY = 6.00483542 eV +@@ EIGENVALUE SUM = -1.328631 Ha +@@ ION_ION = -16.736417 Ha +@@ ELECTROSTATIC = -6.977794 Ha +@@ VXC = -9.281622 Ha +@@ EXC = -7.194557 Ha +@@ TOTAL ENERGY = -22.955776 Ha @@ estimated error = **************** Charge density mixing: Pulay WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.2 Mb -WriteData: writing took 0.0 seconds, writing speed 90.956 Mbps +WriteData: writing took 0.0 seconds, writing speed 91.528 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 0 0] -11.5173 [2.000] -11.3320 [2.000] 0.0092 [2.000] 0.5386 [2.000] 0.5673 [2.000] -[kpt 0 0 1] 1.2627 [2.000] 1.6340 [2.000] 1.6537 [2.000] 13.1403 [0.000] 14.7983 [0.000] -[kpt 0 0 2] 15.0646 [0.000] 16.0274 [0.000] 16.2082 [0.000] 17.0968 [0.000] 17.5641 [0.000] -[kpt 0 0 3] 17.6385 [0.000] +[kpt 0 0 0] -11.5170 [2.000] -11.3317 [2.000] 0.0092 [2.000] 0.5385 [2.000] 0.5671 [2.000] +[kpt 0 0 1] 1.2627 [2.000] 1.6339 [2.000] 1.6536 [2.000] 13.1398 [0.000] 14.7973 [0.000] +[kpt 0 0 2] 15.0635 [0.000] 16.0265 [0.000] 16.2072 [0.000] 17.0963 [0.000] 17.5628 [0.000] +[kpt 0 0 3] 17.6373 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 0 0] -8.0508 [2.000] -7.9134 [2.000] -5.1519 [2.000] -5.0494 [2.000] -0.6156 [2.000] -[kpt 1 0 1] -0.5639 [2.000] 3.8941 [2.000] 4.7025 [2.000] 8.8238 [0.000] 9.3579 [0.000] -[kpt 1 0 2] 15.6761 [0.000] 15.9642 [0.000] 17.3292 [0.000] 19.1635 [0.000] 20.2352 [0.000] -[kpt 1 0 3] 21.2014 [0.000] +[kpt 1 0 0] -8.0507 [2.000] -7.9133 [2.000] -5.1518 [2.000] -5.0493 [2.000] -0.6155 [2.000] +[kpt 1 0 1] -0.5638 [2.000] 3.8938 [2.000] 4.7022 [2.000] 8.8232 [0.000] 9.3573 [0.000] +[kpt 1 0 2] 15.6748 [0.000] 15.9629 [0.000] 17.3284 [0.000] 19.1627 [0.000] 20.2342 [0.000] +[kpt 1 0 3] 21.2005 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 0 0] -10.0893 [2.000] -9.9217 [2.000] -2.2094 [2.000] -2.1385 [2.000] 0.1440 [2.000] -[kpt 2 0 1] 0.1869 [2.000] 1.6958 [2.000] 2.8387 [2.000] 11.7542 [0.000] 12.2021 [0.000] -[kpt 2 0 2] 14.8418 [0.000] 16.0480 [0.000] 16.3490 [0.000] 18.2305 [0.000] 19.7816 [0.000] -[kpt 2 0 3] 20.1845 [0.000] +[kpt 2 0 0] -10.0890 [2.000] -9.9215 [2.000] -2.2094 [2.000] -2.1385 [2.000] 0.1441 [2.000] +[kpt 2 0 1] 0.1869 [2.000] 1.6957 [2.000] 2.8386 [2.000] 11.7534 [0.000] 12.2013 [0.000] +[kpt 2 0 2] 14.8412 [0.000] 16.0468 [0.000] 16.3478 [0.000] 18.2301 [0.000] 19.7803 [0.000] +[kpt 2 0 3] 20.1832 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 0 0] -12.2433 [2.000] -12.0490 [2.000] -0.8650 [2.000] 0.4323 [2.000] 2.3090 [2.000] -[kpt 3 0 1] 2.3397 [2.000] 2.9798 [2.000] 3.0021 [2.000] 12.2699 [0.000] 15.2197 [0.000] -[kpt 3 0 2] 15.3276 [0.000] 16.3563 [0.000] 16.6274 [0.000] 16.6606 [0.000] 16.8098 [0.000] -[kpt 3 0 3] 17.0169 [0.000] +[kpt 3 0 0] -12.2430 [2.000] -12.0486 [2.000] -0.8650 [2.000] 0.4324 [2.000] 2.3088 [2.000] +[kpt 3 0 1] 2.3395 [2.000] 2.9796 [2.000] 3.0019 [2.000] 12.2695 [0.000] 15.2188 [0.000] +[kpt 3 0 2] 15.3267 [0.000] 16.3559 [0.000] 16.6264 [0.000] 16.6596 [0.000] 16.8086 [0.000] +[kpt 3 0 3] 17.0156 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 0 0] -6.4911 [2.000] -6.4234 [2.000] -5.5506 [2.000] -5.5248 [2.000] -2.8386 [2.000] -[kpt 4 0 1] -2.7753 [2.000] 5.5497 [2.000] 6.0052 [2.000] 7.7742 [0.000] 7.8781 [0.000] -[kpt 4 0 2] 17.6890 [0.000] 17.7845 [0.000] 18.6803 [0.000] 19.4169 [0.000] 19.6926 [0.000] -[kpt 4 0 3] 20.3592 [0.000] +[kpt 4 0 0] -6.4911 [2.000] -6.4234 [2.000] -5.5504 [2.000] -5.5247 [2.000] -2.8384 [2.000] +[kpt 4 0 1] -2.7751 [2.000] 5.5493 [2.000] 6.0048 [2.000] 7.7737 [0.000] 7.8776 [0.000] +[kpt 4 0 2] 17.6881 [0.000] 17.7836 [0.000] 18.6789 [0.000] 19.4156 [0.000] 19.6911 [0.000] +[kpt 4 0 3] 20.3584 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 0 0] -9.3898 [2.000] -9.2314 [2.000] -3.8688 [2.000] -3.7718 [2.000] 0.7193 [2.000] -[kpt 5 0 1] 0.7538 [2.000] 2.4672 [2.000] 3.5153 [2.000] 10.2918 [0.000] 10.9480 [0.000] -[kpt 5 0 2] 14.3614 [0.000] 14.5815 [0.000] 15.8332 [0.000] 19.0862 [0.000] 21.4680 [0.000] -[kpt 5 0 3] 24.1871 [0.000] +[kpt 5 0 0] -9.3896 [2.000] -9.2311 [2.000] -3.8688 [2.000] -3.7717 [2.000] 0.7193 [2.000] +[kpt 5 0 1] 0.7538 [2.000] 2.4670 [2.000] 3.5152 [2.000] 10.2911 [0.000] 10.9473 [0.000] +[kpt 5 0 2] 14.3602 [0.000] 14.5803 [0.000] 15.8325 [0.000] 19.0853 [0.000] 21.4634 [0.000] +[kpt 5 0 3] 23.0487 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 1/20 scf: 0/20 step time: 0.84 scf time: 0.93 secs RMS[dV]: ******** ] + quench: [md: 1/20 scf: 0/20 step time: 1.42 scf time: 1.52 secs RMS[dV]: ******** ] -Van der Waals correlation energy = 7.767891177e-02 Ha -average potential = 1.21e-16 +Van der Waals correlation energy = 7.768021422e-02 Ha +average potential = -5.92e-17 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -812,20 +822,20 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 5.95373916 eV -@@ EIGENVALUE SUM = -1.374050 Ha -@@ ION_ION = -16.736308 Ha -@@ ELECTROSTATIC = -6.929505 Ha -@@ VXC = -9.266242 Ha -@@ EXC = -7.182000 Ha -@@ TOTAL ENERGY = -22.955620 Ha -@@ estimated error = 4.23e-04 Ha +FERMI ENERGY = 5.95315195 eV +@@ EIGENVALUE SUM = -1.374230 Ha +@@ ION_ION = -16.736417 Ha +@@ ELECTROSTATIC = -6.929175 Ha +@@ VXC = -9.266092 Ha +@@ EXC = -7.181889 Ha +@@ TOTAL ENERGY = -22.955618 Ha +@@ estimated error = 4.27e-04 Ha Charge density mixing: Pulay - quench: [md: 1/20 scf: 1/20 step time: 1.21 scf time: 2.14 secs RMS[dV]: 3.80e-03 ] + quench: [md: 1/20 scf: 1/20 step time: 1.43 scf time: 2.95 secs RMS[dV]: 3.82e-03 ] -Van der Waals correlation energy = 7.747845915e-02 Ha -average potential = -1.38e-16 +Van der Waals correlation energy = 7.747997199e-02 Ha +average potential = 2.47e-18 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps @@ -833,20 +843,20 @@ Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 5.93704828 eV -@@ EIGENVALUE SUM = -1.388278 Ha -@@ ION_ION = -16.736308 Ha -@@ ELECTROSTATIC = -6.914346 Ha -@@ VXC = -9.261029 Ha -@@ EXC = -7.177698 Ha -@@ TOTAL ENERGY = -22.955601 Ha +FERMI ENERGY = 5.93649367 eV +@@ EIGENVALUE SUM = -1.388435 Ha +@@ ION_ION = -16.736417 Ha +@@ ELECTROSTATIC = -6.914040 Ha +@@ VXC = -9.260884 Ha +@@ EXC = -7.177591 Ha +@@ TOTAL ENERGY = -22.955599 Ha @@ estimated error = 2.71e-05 Ha Charge density mixing: Pulay - quench: [md: 1/20 scf: 2/20 step time: 1.25 scf time: 3.39 secs RMS[dV]: 1.08e-03 ] + quench: [md: 1/20 scf: 2/20 step time: 2.10 scf time: 5.05 secs RMS[dV]: 1.09e-03 ] -Van der Waals correlation energy = 7.743674651e-02 Ha -average potential = -4.93e-17 +Van der Waals correlation energy = 7.743706602e-02 Ha +average potential = -1.06e-16 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps @@ -854,20 +864,20 @@ Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 5.93443015 eV -@@ EIGENVALUE SUM = -1.390257 Ha -@@ ION_ION = -16.736308 Ha -@@ ELECTROSTATIC = -6.912236 Ha -@@ VXC = -9.260060 Ha -@@ EXC = -7.176860 Ha -@@ TOTAL ENERGY = -22.955600 Ha -@@ estimated error = 1.16e-06 Ha +FERMI ENERGY = 5.93377049 eV +@@ EIGENVALUE SUM = -1.390499 Ha +@@ ION_ION = -16.736417 Ha +@@ ELECTROSTATIC = -6.911840 Ha +@@ VXC = -9.259884 Ha +@@ EXC = -7.176726 Ha +@@ TOTAL ENERGY = -22.955598 Ha +@@ estimated error = 1.18e-06 Ha Charge density mixing: Pulay - quench: [md: 1/20 scf: 3/20 step time: 1.55 scf time: 4.94 secs RMS[dV]: 4.48e-04 ] + quench: [md: 1/20 scf: 3/20 step time: 1.64 scf time: 6.69 secs RMS[dV]: 4.54e-04 ] -Van der Waals correlation energy = 7.744666943e-02 Ha -average potential = -1.48e-17 +Van der Waals correlation energy = 7.744758998e-02 Ha +average potential = -6.17e-17 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -875,20 +885,20 @@ Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 2 steps -FERMI ENERGY = 5.93545852 eV -@@ EIGENVALUE SUM = -1.389282 Ha -@@ ION_ION = -16.736308 Ha -@@ ELECTROSTATIC = -6.913274 Ha -@@ VXC = -9.260363 Ha -@@ EXC = -7.177100 Ha -@@ TOTAL ENERGY = -22.955600 Ha -@@ estimated error = 1.33e-07 Ha +FERMI ENERGY = 5.93485655 eV +@@ EIGENVALUE SUM = -1.389480 Ha +@@ ION_ION = -16.736417 Ha +@@ ELECTROSTATIC = -6.912925 Ha +@@ VXC = -9.260203 Ha +@@ EXC = -7.176979 Ha +@@ TOTAL ENERGY = -22.955598 Ha +@@ estimated error = 1.43e-07 Ha Charge density mixing: Pulay - quench: [md: 1/20 scf: 4/20 step time: 1.19 scf time: 6.13 secs RMS[dV]: 6.05e-05 ] + quench: [md: 1/20 scf: 4/20 step time: 1.39 scf time: 8.09 secs RMS[dV]: 6.17e-05 ] -Van der Waals correlation energy = 7.744699647e-02 Ha -average potential = -1.55e-16 +Van der Waals correlation energy = 7.744787671e-02 Ha +average potential = -6.41e-17 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps @@ -896,184 +906,184 @@ Davidson converged in 4 steps Davidson converged in 4 steps Davidson converged in 4 steps -FERMI ENERGY = 5.93557201 eV -@@ EIGENVALUE SUM = -1.389173 Ha -@@ ION_ION = -16.736308 Ha -@@ ELECTROSTATIC = -6.913390 Ha -@@ VXC = -9.260387 Ha -@@ EXC = -7.177117 Ha -@@ TOTAL ENERGY = -22.955600 Ha -@@ estimated error = 3.17e-09 Ha +FERMI ENERGY = 5.93497231 eV +@@ EIGENVALUE SUM = -1.389367 Ha +@@ ION_ION = -16.736417 Ha +@@ ELECTROSTATIC = -6.913046 Ha +@@ VXC = -9.260228 Ha +@@ EXC = -7.176997 Ha +@@ TOTAL ENERGY = -22.955598 Ha +@@ estimated error = 3.22e-09 Ha Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 5 0] -11.6196 [2.000] -11.4373 [2.000] -0.0411 [2.000] 0.4138 [2.000] 0.4419 [2.000] -[kpt 0 5 1] 1.1973 [2.000] 1.5065 [2.000] 1.5258 [2.000] 13.1458 [0.000] 14.7130 [0.000] -[kpt 0 5 2] 14.9752 [0.000] 15.9232 [0.000] 16.0988 [0.000] 17.0790 [0.000] 17.4529 [0.000] -[kpt 0 5 3] 17.5260 [0.000] +[kpt 0 5 0] -11.6197 [2.000] -11.4373 [2.000] -0.0413 [2.000] 0.4132 [2.000] 0.4413 [2.000] +[kpt 0 5 1] 1.1971 [2.000] 1.5060 [2.000] 1.5253 [2.000] 13.1453 [0.000] 14.7116 [0.000] +[kpt 0 5 2] 14.9738 [0.000] 15.9220 [0.000] 16.0975 [0.000] 17.0785 [0.000] 17.4511 [0.000] +[kpt 0 5 3] 17.5243 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 5 0] -8.1585 [2.000] -8.0233 [2.000] -5.2644 [2.000] -5.1635 [2.000] -0.7383 [2.000] -[kpt 1 5 1] -0.6875 [2.000] 3.8348 [2.000] 4.6323 [2.000] 8.7598 [0.000] 9.2849 [0.000] -[kpt 1 5 2] 15.5781 [0.000] 15.8625 [0.000] 17.3283 [0.000] 19.1427 [0.000] 20.2140 [0.000] -[kpt 1 5 3] 21.1787 [0.000] +[kpt 1 5 0] -8.1587 [2.000] -8.0235 [2.000] -5.2646 [2.000] -5.1638 [2.000] -0.7387 [2.000] +[kpt 1 5 1] -0.6879 [2.000] 3.8343 [2.000] 4.6318 [2.000] 8.7590 [0.000] 9.2841 [0.000] +[kpt 1 5 2] 15.5765 [0.000] 15.8610 [0.000] 17.3275 [0.000] 19.1417 [0.000] 20.2130 [0.000] +[kpt 1 5 3] 21.1776 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 5 0] -10.1937 [2.000] -10.0288 [2.000] -2.3276 [2.000] -2.2579 [2.000] 0.0201 [2.000] -[kpt 2 5 1] 0.0622 [2.000] 1.6425 [2.000] 2.7711 [2.000] 11.6806 [0.000] 12.1209 [0.000] -[kpt 2 5 2] 14.8426 [0.000] 15.9477 [0.000] 16.2466 [0.000] 18.2123 [0.000] 19.6815 [0.000] -[kpt 2 5 3] 20.0715 [0.000] +[kpt 2 5 0] -10.1938 [2.000] -10.0289 [2.000] -2.3281 [2.000] -2.2584 [2.000] 0.0197 [2.000] +[kpt 2 5 1] 0.0618 [2.000] 1.6422 [2.000] 2.7708 [2.000] 11.6795 [0.000] 12.1198 [0.000] +[kpt 2 5 2] 14.8420 [0.000] 15.9462 [0.000] 16.2450 [0.000] 18.2116 [0.000] 19.6797 [0.000] +[kpt 2 5 3] 20.0697 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 5 0] -12.3446 [2.000] -12.1533 [2.000] -0.9140 [2.000] 0.3680 [2.000] 2.1797 [2.000] -[kpt 3 5 1] 2.2098 [2.000] 2.8479 [2.000] 2.8697 [2.000] 12.2762 [0.000] 15.1122 [0.000] -[kpt 3 5 2] 15.2176 [0.000] 16.3408 [0.000] 16.5127 [0.000] 16.5453 [0.000] 16.7163 [0.000] -[kpt 3 5 3] 16.9206 [0.000] +[kpt 3 5 0] -12.3446 [2.000] -12.1533 [2.000] -0.9142 [2.000] 0.3679 [2.000] 2.1790 [2.000] +[kpt 3 5 1] 2.2092 [2.000] 2.8472 [2.000] 2.8691 [2.000] 12.2758 [0.000] 15.1110 [0.000] +[kpt 3 5 2] 15.2163 [0.000] 16.3403 [0.000] 16.5114 [0.000] 16.5439 [0.000] 16.7147 [0.000] +[kpt 3 5 3] 16.9190 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 5 0] -6.6019 [2.000] -6.5353 [2.000] -5.6632 [2.000] -5.6379 [2.000] -2.9552 [2.000] -[kpt 4 5 1] -2.8930 [2.000] 5.4856 [2.000] 5.9356 [2.000] 7.7039 [0.000] 7.8070 [0.000] -[kpt 4 5 2] 17.6763 [0.000] 17.7595 [0.000] 18.6085 [0.000] 19.3130 [0.000] 19.6590 [0.000] -[kpt 4 5 3] 20.3356 [0.000] +[kpt 4 5 0] -6.6023 [2.000] -6.5357 [2.000] -5.6635 [2.000] -5.6382 [2.000] -2.9553 [2.000] +[kpt 4 5 1] -2.8932 [2.000] 5.4850 [2.000] 5.9350 [2.000] 7.7032 [0.000] 7.8063 [0.000] +[kpt 4 5 2] 17.6754 [0.000] 17.7585 [0.000] 18.6069 [0.000] 19.3113 [0.000] 19.6577 [0.000] +[kpt 4 5 3] 20.3347 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 5 0] -9.4953 [2.000] -9.3394 [2.000] -3.9834 [2.000] -3.8880 [2.000] 0.5921 [2.000] -[kpt 5 5 1] 0.6261 [2.000] 2.4120 [2.000] 3.4466 [2.000] 10.2265 [0.000] 10.8718 [0.000] -[kpt 5 5 2] 14.2649 [0.000] 14.4834 [0.000] 15.8340 [0.000] 19.0667 [0.000] 21.4356 [0.000] -[kpt 5 5 3] 24.0586 [0.000] +[kpt 5 5 0] -9.4955 [2.000] -9.3395 [2.000] -3.9837 [2.000] -3.8883 [2.000] 0.5917 [2.000] +[kpt 5 5 1] 0.6257 [2.000] 2.4117 [2.000] 3.4463 [2.000] 10.2255 [0.000] 10.8708 [0.000] +[kpt 5 5 2] 14.2634 [0.000] 14.4819 [0.000] 15.8333 [0.000] 19.0658 [0.000] 21.4328 [0.000] +[kpt 5 5 3] 23.0088 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 1/20 scf: 5/20 step time: 1.44 scf time: 7.56 secs RMS[dV]: 2.17e-05 ] + quench: [md: 1/20 scf: 5/20 step time: 2.43 scf time: 10.52 secs RMS[dV]: 2.39e-05 ] -Van der Waals correlation energy = 7.744624238e-02 Ha -average potential = -2.39e-16 +Van der Waals correlation energy = 7.744708234e-02 Ha +average potential = -2.47e-18 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 2 steps -Davidson converged in 4 steps +Davidson converged in 3 steps Davidson converged in 2 steps -FERMI ENERGY = 5.93553923 eV -@@ EIGENVALUE SUM = -1.389197 Ha -@@ ION_ION = -16.736308 Ha -@@ ELECTROSTATIC = -6.913364 Ha -@@ VXC = -9.260374 Ha -@@ EXC = -7.177106 Ha -@@ TOTAL ENERGY = -22.955600 Ha -@@ estimated error = 1.38e-10 Ha -Van der Waals correlation energy = 7.744634364e-02 Ha +FERMI ENERGY = 5.93493016 eV +@@ EIGENVALUE SUM = -1.389401 Ha +@@ ION_ION = -16.736417 Ha +@@ ELECTROSTATIC = -6.913009 Ha +@@ VXC = -9.260212 Ha +@@ EXC = -7.176983 Ha +@@ TOTAL ENERGY = -22.955598 Ha +@@ estimated error = 1.34e-10 Ha +Van der Waals correlation energy = 7.744723355e-02 Ha Charge density mixing: Pulay - quench: [md: 1/20 scf: 6/20 step time: 1.24 scf time: 8.81 secs RMS[dV]: 1.17e-05 ] + quench: [md: 1/20 scf: 6/20 step time: 1.87 scf time: 12.39 secs RMS[dV]: 1.08e-05 ] - Convergence criterion reached: Energy variation (2.06e-11) is lower than threshold (1.00e-10) + Convergence criterion reached: Energy variation (2.45e-11) is lower than threshold (1.00e-10) potential convergence has been achieved. stopping ... -[ 1 7 16 25 ] common_prototypes1.h: -final total energy from eig sum = -22.95560022 Ha +[ 1 7 16 37 ] common_prototypes1.h: +final total energy from eig sum = -22.95559827 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 7 0] -11.6197 [2.000] -11.4373 [2.000] -0.0411 [2.000] 0.4137 [2.000] 0.4419 [2.000] -[kpt 0 7 1] 1.1973 [2.000] 1.5064 [2.000] 1.5258 [2.000] 13.1458 [0.000] 14.7129 [0.000] -[kpt 0 7 2] 14.9752 [0.000] 15.9232 [0.000] 16.0987 [0.000] 17.0790 [0.000] 17.4526 [0.000] -[kpt 0 7 3] 17.5258 [0.000] +[kpt 0 7 0] -11.6197 [2.000] -11.4374 [2.000] -0.0413 [2.000] 0.4131 [2.000] 0.4413 [2.000] +[kpt 0 7 1] 1.1971 [2.000] 1.5059 [2.000] 1.5253 [2.000] 13.1453 [0.000] 14.7116 [0.000] +[kpt 0 7 2] 14.9738 [0.000] 15.9219 [0.000] 16.0974 [0.000] 17.0784 [0.000] 17.4509 [0.000] +[kpt 0 7 3] 17.5240 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 7 0] -8.1585 [2.000] -8.0234 [2.000] -5.2644 [2.000] -5.1636 [2.000] -0.7384 [2.000] -[kpt 1 7 1] -0.6876 [2.000] 3.8348 [2.000] 4.6323 [2.000] 8.7597 [0.000] 9.2849 [0.000] -[kpt 1 7 2] 15.5780 [0.000] 15.8625 [0.000] 17.3283 [0.000] 19.1426 [0.000] 20.2140 [0.000] -[kpt 1 7 3] 21.1786 [0.000] +[kpt 1 7 0] -8.1588 [2.000] -8.0236 [2.000] -5.2647 [2.000] -5.1639 [2.000] -0.7388 [2.000] +[kpt 1 7 1] -0.6880 [2.000] 3.8343 [2.000] 4.6318 [2.000] 8.7589 [0.000] 9.2841 [0.000] +[kpt 1 7 2] 15.5764 [0.000] 15.8609 [0.000] 17.3275 [0.000] 19.1417 [0.000] 20.2129 [0.000] +[kpt 1 7 3] 21.1775 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 7 0] -10.1937 [2.000] -10.0289 [2.000] -2.3277 [2.000] -2.2580 [2.000] 0.0201 [2.000] -[kpt 2 7 1] 0.0621 [2.000] 1.6425 [2.000] 2.7711 [2.000] 11.6805 [0.000] 12.1209 [0.000] -[kpt 2 7 2] 14.8426 [0.000] 15.9476 [0.000] 16.2465 [0.000] 18.2123 [0.000] 19.6813 [0.000] -[kpt 2 7 3] 20.0714 [0.000] +[kpt 2 7 0] -10.1938 [2.000] -10.0290 [2.000] -2.3282 [2.000] -2.2584 [2.000] 0.0196 [2.000] +[kpt 2 7 1] 0.0617 [2.000] 1.6422 [2.000] 2.7708 [2.000] 11.6794 [0.000] 12.1198 [0.000] +[kpt 2 7 2] 14.8420 [0.000] 15.9461 [0.000] 16.2450 [0.000] 18.2116 [0.000] 19.6796 [0.000] +[kpt 2 7 3] 20.0695 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 7 0] -12.3446 [2.000] -12.1533 [2.000] -0.9141 [2.000] 0.3680 [2.000] 2.1796 [2.000] -[kpt 3 7 1] 2.2098 [2.000] 2.8478 [2.000] 2.8697 [2.000] 12.2762 [0.000] 15.1122 [0.000] -[kpt 3 7 2] 15.2176 [0.000] 16.3408 [0.000] 16.5127 [0.000] 16.5453 [0.000] 16.7162 [0.000] -[kpt 3 7 3] 16.9205 [0.000] +[kpt 3 7 0] -12.3446 [2.000] -12.1533 [2.000] -0.9142 [2.000] 0.3679 [2.000] 2.1790 [2.000] +[kpt 3 7 1] 2.2091 [2.000] 2.8472 [2.000] 2.8691 [2.000] 12.2758 [0.000] 15.1109 [0.000] +[kpt 3 7 2] 15.2162 [0.000] 16.3403 [0.000] 16.5113 [0.000] 16.5439 [0.000] 16.7146 [0.000] +[kpt 3 7 3] 16.9189 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 7 0] -6.6019 [2.000] -6.5354 [2.000] -5.6633 [2.000] -5.6380 [2.000] -2.9552 [2.000] -[kpt 4 7 1] -2.8930 [2.000] 5.4856 [2.000] 5.9355 [2.000] 7.7039 [0.000] 7.8070 [0.000] -[kpt 4 7 2] 17.6762 [0.000] 17.7594 [0.000] 18.6084 [0.000] 19.3130 [0.000] 19.6587 [0.000] -[kpt 4 7 3] 20.3353 [0.000] +[kpt 4 7 0] -6.6023 [2.000] -6.5358 [2.000] -5.6635 [2.000] -5.6383 [2.000] -2.9554 [2.000] +[kpt 4 7 1] -2.8932 [2.000] 5.4850 [2.000] 5.9349 [2.000] 7.7031 [0.000] 7.8062 [0.000] +[kpt 4 7 2] 17.6753 [0.000] 17.7584 [0.000] 18.6069 [0.000] 19.3112 [0.000] 19.6575 [0.000] +[kpt 4 7 3] 20.3345 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 7 0] -9.4954 [2.000] -9.3394 [2.000] -3.9834 [2.000] -3.8880 [2.000] 0.5921 [2.000] -[kpt 5 7 1] 0.6260 [2.000] 2.4120 [2.000] 3.4466 [2.000] 10.2264 [0.000] 10.8717 [0.000] -[kpt 5 7 2] 14.2649 [0.000] 14.4833 [0.000] 15.8340 [0.000] 19.0667 [0.000] 21.4350 [0.000] -[kpt 5 7 3] 24.0585 [0.000] +[kpt 5 7 0] -9.4955 [2.000] -9.3396 [2.000] -3.9838 [2.000] -3.8884 [2.000] 0.5916 [2.000] +[kpt 5 7 1] 0.6256 [2.000] 2.4116 [2.000] 3.4462 [2.000] 10.2255 [0.000] 10.8708 [0.000] +[kpt 5 7 2] 14.2634 [0.000] 14.4818 [0.000] 15.8333 [0.000] 19.0658 [0.000] 21.4326 [0.000] +[kpt 5 7 3] 23.0083 [0.000] Total charge in supercell = 16.00000000 -Van der Waals correlation energy = 7.744628408e-02 Ha -Van der Waals correlation energy = 7.744628408e-02 Ha +Van der Waals correlation energy = 7.744715538e-02 Ha +Van der Waals correlation energy = 7.744715538e-02 Ha stress total in unit of kbar - -43.293750 0.000000 0.000000 - 0.000000 -43.293750 -0.000000 - 0.000000 0.000000 17.201379 - volume and energy per atom = 8.97347837 -156.16341603 eV + -43.451871 0.000000 -0.000000 + -0.000000 -43.451871 0.000000 + -0.000000 0.000000 17.226511 + volume and energy per atom = 8.97402663 -156.16340277 eV - Vdd took 0.000075 seconds + Vdd took 0.000091 seconds WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.1 Mb -WriteData: writing took 0.0 seconds, writing speed 89.491 Mbps +WriteData: writing took 0.0 seconds, writing speed 91.042 Mbps WriteRestart: writing took 0.0 seconds @@ -1085,7 +1095,7 @@ WriteRestart: writing took 0.0 seconds @ION 1 C 0.3867642 0.6698952 3.1900000 -0.006 0.0000000 0.0000000 0.0000000 1 1 1 @ION 2 C 0.3867642 3.3494759 3.1900000 0.008 0.0000000 0.0000000 0.0000000 1 1 1 @ION 3 C 0.3867642 0.6698952 9.5700000 -0.008 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 4 C 2.7073492 2.0096856 9.5700000 0.006 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 4 C 2.7073492 2.0096856 9.5700000 0.007 0.0000000 0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 @@ -1096,26 +1106,33 @@ WriteRestart: writing took 0.0 seconds max FZ = 0.00000000 Ha/a0 (ion 1) max F[x,y,z] = 0.00000000 Ha/a0 max |F| = 0.00000000 Ha/a0 (ion 1) -[ 1 7 16 26 ] common_prototypes1.h: tolerance = 0.00250000 Ha/a0 +[ 1 7 16 38 ] common_prototypes1.h: tolerance = 0.00250000 Ha/a0 cell forces (Ha/bohr) - -0.0076250 0.0000000 0.0000000 - 0.0038125 -0.0066034 -0.0000000 - -0.0000000 0.0000000 0.0011064 + -0.0076531 0.0000000 -0.0000000 + 0.0038265 -0.0066278 0.0000000 + -0.0000000 0.0000000 0.0011081 WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.1 Mb -WriteData: writing took 0.0 seconds, writing speed 89.919 Mbps +WriteData: writing took 0.0 seconds, writing speed 92.808 Mbps WriteRestart: writing took 0.0 seconds relax: ---------- [rlx: 2/20] ---------- - bfgs: New volume = 241.061626 + bfgs: New volume = 241.069583 + + lattice a0: 4.65911497 0.00000000 0.00000000 + lattice a1: -2.32955749 4.03491193 0.00000000 + lattice a2: 0.00000000 0.00000000 12.82345138 + + New cell volume = 241.069583 + bfgs: step accepted - bfgs: energy error = 6.775596e-05 + bfgs: energy error = 6.369352e-05 bfgs: gradient error = 0.000000e+00 - bfgs: cell grad error = 2.943050e-04 + bfgs: cell grad error = 2.953799e-04 -Van der Waals correlation energy = 7.642942015e-02 Ha +Van der Waals correlation energy = 7.642589608e-02 Ha Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -1123,86 +1140,86 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 5.88720316 eV -@@ EIGENVALUE SUM = -1.461425 Ha -@@ ION_ION = -16.673756 Ha -@@ ELECTROSTATIC = -6.902898 Ha -@@ VXC = -9.249627 Ha -@@ EXC = -7.167694 Ha -@@ TOTAL ENERGY = -22.956146 Ha +FERMI ENERGY = 5.88650342 eV +@@ EIGENVALUE SUM = -1.461862 Ha +@@ ION_ION = -16.673768 Ha +@@ ELECTROSTATIC = -6.902407 Ha +@@ VXC = -9.249429 Ha +@@ EXC = -7.167541 Ha +@@ TOTAL ENERGY = -22.956149 Ha @@ estimated error = **************** Charge density mixing: Pulay WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.2 Mb -WriteData: writing took 0.0 seconds, writing speed 90.417 Mbps +WriteData: writing took 0.0 seconds, writing speed 92.060 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 0 0] -11.7743 [2.000] -11.5995 [2.000] -0.1014 [2.000] 0.2897 [2.000] 0.3163 [2.000] -[kpt 0 0 1] 1.1004 [2.000] 1.3692 [2.000] 1.3875 [2.000] 13.1693 [0.000] 14.7360 [0.000] -[kpt 0 0 2] 14.9886 [0.000] 15.9064 [0.000] 16.0828 [0.000] 17.0692 [0.000] 17.4877 [0.000] -[kpt 0 0 3] 17.5565 [0.000] +[kpt 0 0 0] -11.7749 [2.000] -11.6001 [2.000] -0.1018 [2.000] 0.2887 [2.000] 0.3153 [2.000] +[kpt 0 0 1] 1.1000 [2.000] 1.3682 [2.000] 1.3865 [2.000] 13.1691 [0.000] 14.7349 [0.000] +[kpt 0 0 2] 14.9874 [0.000] 15.9052 [0.000] 16.0815 [0.000] 17.0688 [0.000] 17.4862 [0.000] +[kpt 0 0 3] 17.5550 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 0 0] -8.2972 [2.000] -8.1677 [2.000] -5.4056 [2.000] -5.3091 [2.000] -0.8842 [2.000] -[kpt 1 0 1] -0.8361 [2.000] 3.7934 [2.000] 4.5662 [2.000] 8.7457 [0.000] 9.2551 [0.000] -[kpt 1 0 2] 15.6096 [0.000] 15.8849 [0.000] 17.3909 [0.000] 19.2005 [0.000] 20.2797 [0.000] -[kpt 1 0 3] 21.2404 [0.000] +[kpt 1 0 0] -8.2979 [2.000] -8.1684 [2.000] -5.4064 [2.000] -5.3099 [2.000] -0.8851 [2.000] +[kpt 1 0 1] -0.8370 [2.000] 3.7929 [2.000] 4.5656 [2.000] 8.7450 [0.000] 9.2542 [0.000] +[kpt 1 0 2] 15.6083 [0.000] 15.8835 [0.000] 17.3905 [0.000] 19.1999 [0.000] 20.2791 [0.000] +[kpt 1 0 3] 21.2397 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 0 0] -10.3427 [2.000] -10.1849 [2.000] -2.4567 [2.000] -2.3903 [2.000] -0.1230 [2.000] -[kpt 2 0 1] -0.0831 [2.000] 1.5916 [2.000] 2.6863 [2.000] 11.6862 [0.000] 12.1115 [0.000] -[kpt 2 0 2] 14.8779 [0.000] 15.9677 [0.000] 16.2625 [0.000] 18.2271 [0.000] 19.7324 [0.000] -[kpt 2 0 3] 20.1106 [0.000] +[kpt 2 0 0] -10.3433 [2.000] -10.1855 [2.000] -2.4576 [2.000] -2.3912 [2.000] -0.1239 [2.000] +[kpt 2 0 1] -0.0840 [2.000] 1.5912 [2.000] 2.6858 [2.000] 11.6852 [0.000] 12.1105 [0.000] +[kpt 2 0 2] 14.8776 [0.000] 15.9664 [0.000] 16.2611 [0.000] 18.2266 [0.000] 19.7309 [0.000] +[kpt 2 0 3] 20.1090 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 0 0] -12.5021 [2.000] -12.3186 [2.000] -0.9795 [2.000] 0.2650 [2.000] 2.0550 [2.000] -[kpt 3 0 1] 2.0835 [2.000] 2.7175 [2.000] 2.7381 [2.000] 12.2932 [0.000] 15.0934 [0.000] -[kpt 3 0 2] 15.1975 [0.000] 16.3207 [0.000] 16.4931 [0.000] 16.5240 [0.000] 16.7508 [0.000] -[kpt 3 0 3] 16.9473 [0.000] +[kpt 3 0 0] -12.5026 [2.000] -12.3192 [2.000] -0.9799 [2.000] 0.2646 [2.000] 2.0540 [2.000] +[kpt 3 0 1] 2.0824 [2.000] 2.7164 [2.000] 2.7370 [2.000] 12.2931 [0.000] 15.0921 [0.000] +[kpt 3 0 2] 15.1962 [0.000] 16.3204 [0.000] 16.4918 [0.000] 16.5227 [0.000] 16.7495 [0.000] +[kpt 3 0 3] 16.9459 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 0 0] -6.7292 [2.000] -6.6656 [2.000] -5.8060 [2.000] -5.7811 [2.000] -3.1132 [2.000] -[kpt 4 0 1] -3.0534 [2.000] 5.4514 [2.000] 5.8872 [2.000] 7.6730 [0.000] 7.7703 [0.000] -[kpt 4 0 2] 17.7479 [0.000] 17.8214 [0.000] 18.6589 [0.000] 19.3492 [0.000] 19.7125 [0.000] -[kpt 4 0 3] 20.3895 [0.000] +[kpt 4 0 0] -6.7300 [2.000] -6.6665 [2.000] -5.8067 [2.000] -5.7819 [2.000] -3.1140 [2.000] +[kpt 4 0 1] -3.0542 [2.000] 5.4507 [2.000] 5.8865 [2.000] 7.6722 [0.000] 7.7696 [0.000] +[kpt 4 0 2] 17.7473 [0.000] 17.8208 [0.000] 18.6578 [0.000] 19.3477 [0.000] 19.7117 [0.000] +[kpt 4 0 3] 20.3891 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 0 0] -9.6411 [2.000] -9.4919 [2.000] -4.1192 [2.000] -4.0283 [2.000] 0.4478 [2.000] -[kpt 5 0 1] 0.4799 [2.000] 2.3647 [2.000] 3.3679 [2.000] 10.2262 [0.000] 10.8509 [0.000] -[kpt 5 0 2] 14.2901 [0.000] 14.4992 [0.000] 15.8830 [0.000] 19.0892 [0.000] 21.5233 [0.000] -[kpt 5 0 3] 24.0999 [0.000] +[kpt 5 0 0] -9.6418 [2.000] -9.4925 [2.000] -4.1200 [2.000] -4.0291 [2.000] 0.4469 [2.000] +[kpt 5 0 1] 0.4789 [2.000] 2.3642 [2.000] 3.3673 [2.000] 10.2252 [0.000] 10.8500 [0.000] +[kpt 5 0 2] 14.2887 [0.000] 14.4979 [0.000] 15.8826 [0.000] 19.0887 [0.000] 21.5215 [0.000] +[kpt 5 0 3] 23.0854 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 2/20 scf: 0/20 step time: 0.86 scf time: 0.95 secs RMS[dV]: ******** ] + quench: [md: 2/20 scf: 0/20 step time: 1.14 scf time: 1.24 secs RMS[dV]: ******** ] -Van der Waals correlation energy = 7.711442572e-02 Ha -average potential = 1.78e-16 +Van der Waals correlation energy = 7.711446121e-02 Ha +average potential = -1.53e-16 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -1210,20 +1227,20 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 5.95149345 eV -@@ EIGENVALUE SUM = -1.404745 Ha -@@ ION_ION = -16.673756 Ha -@@ ELECTROSTATIC = -6.963304 Ha -@@ VXC = -9.269376 Ha -@@ EXC = -7.183368 Ha +FERMI ENERGY = 5.95114302 eV +@@ EIGENVALUE SUM = -1.404886 Ha +@@ ION_ION = -16.673768 Ha +@@ ELECTROSTATIC = -6.963128 Ha +@@ VXC = -9.269279 Ha +@@ EXC = -7.183294 Ha @@ TOTAL ENERGY = -22.955798 Ha -@@ estimated error = 6.68e-04 Ha +@@ estimated error = 6.75e-04 Ha Charge density mixing: Pulay - quench: [md: 2/20 scf: 1/20 step time: 0.87 scf time: 1.82 secs RMS[dV]: 4.57e-03 ] + quench: [md: 2/20 scf: 1/20 step time: 1.12 scf time: 2.36 secs RMS[dV]: 4.60e-03 ] -Van der Waals correlation energy = 7.749735600e-02 Ha -average potential = -4.93e-17 +Van der Waals correlation energy = 7.749763561e-02 Ha +average potential = -2.71e-17 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps @@ -1231,20 +1248,20 @@ Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 5.98727439 eV -@@ EIGENVALUE SUM = -1.373742 Ha -@@ ION_ION = -16.673756 Ha -@@ ELECTROSTATIC = -6.996438 Ha -@@ VXC = -9.280560 Ha -@@ EXC = -7.192380 Ha +FERMI ENERGY = 5.98694041 eV +@@ EIGENVALUE SUM = -1.373867 Ha +@@ ION_ION = -16.673768 Ha +@@ ELECTROSTATIC = -6.996279 Ha +@@ VXC = -9.280472 Ha +@@ EXC = -7.192314 Ha @@ TOTAL ENERGY = -22.955757 Ha -@@ estimated error = 8.67e-05 Ha +@@ estimated error = 8.71e-05 Ha Charge density mixing: Pulay - quench: [md: 2/20 scf: 2/20 step time: 1.41 scf time: 3.23 secs RMS[dV]: 1.47e-03 ] + quench: [md: 2/20 scf: 2/20 step time: 1.42 scf time: 3.78 secs RMS[dV]: 1.47e-03 ] -Van der Waals correlation energy = 7.741742068e-02 Ha -average potential = -9.87e-17 +Van der Waals correlation energy = 7.741817626e-02 Ha +average potential = 7.15e-17 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -1252,20 +1269,20 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 5.97907416 eV -@@ EIGENVALUE SUM = -1.381265 Ha -@@ ION_ION = -16.673756 Ha -@@ ELECTROSTATIC = -6.988426 Ha -@@ VXC = -9.278195 Ha -@@ EXC = -7.190503 Ha +FERMI ENERGY = 5.97877984 eV +@@ EIGENVALUE SUM = -1.381351 Ha +@@ ION_ION = -16.673768 Ha +@@ ELECTROSTATIC = -6.988310 Ha +@@ VXC = -9.278121 Ha +@@ EXC = -7.190447 Ha @@ TOTAL ENERGY = -22.955755 Ha -@@ estimated error = 5.27e-06 Ha +@@ estimated error = 5.29e-06 Ha Charge density mixing: Pulay - quench: [md: 2/20 scf: 3/20 step time: 1.20 scf time: 4.43 secs RMS[dV]: 3.20e-04 ] + quench: [md: 2/20 scf: 3/20 step time: 1.52 scf time: 5.30 secs RMS[dV]: 3.22e-04 ] -Van der Waals correlation energy = 7.745454787e-02 Ha -average potential = 1.70e-16 +Van der Waals correlation energy = 7.745497394e-02 Ha +average potential = -2.64e-16 Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 2 steps @@ -1273,20 +1290,20 @@ Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 5.98196988 eV -@@ EIGENVALUE SUM = -1.378870 Ha -@@ ION_ION = -16.673756 Ha -@@ ELECTROSTATIC = -6.990987 Ha -@@ VXC = -9.279195 Ha -@@ EXC = -7.191338 Ha +FERMI ENERGY = 5.98163768 eV +@@ EIGENVALUE SUM = -1.378988 Ha +@@ ION_ION = -16.673768 Ha +@@ ELECTROSTATIC = -6.990835 Ha +@@ VXC = -9.279112 Ha +@@ EXC = -7.191276 Ha @@ TOTAL ENERGY = -22.955755 Ha -@@ estimated error = 4.76e-07 Ha +@@ estimated error = 4.77e-07 Ha Charge density mixing: Pulay - quench: [md: 2/20 scf: 4/20 step time: 1.14 scf time: 5.57 secs RMS[dV]: 2.58e-04 ] + quench: [md: 2/20 scf: 4/20 step time: 1.94 scf time: 7.24 secs RMS[dV]: 2.60e-04 ] -Van der Waals correlation energy = 7.744043373e-02 Ha -average potential = -9.13e-17 +Van der Waals correlation energy = 7.744086971e-02 Ha +average potential = 1.31e-16 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -1294,103 +1311,103 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 5.98055819 eV -@@ EIGENVALUE SUM = -1.380147 Ha -@@ ION_ION = -16.673756 Ha -@@ ELECTROSTATIC = -6.989625 Ha -@@ VXC = -9.278779 Ha -@@ EXC = -7.191006 Ha +FERMI ENERGY = 5.98022729 eV +@@ EIGENVALUE SUM = -1.380266 Ha +@@ ION_ION = -16.673768 Ha +@@ ELECTROSTATIC = -6.989474 Ha +@@ VXC = -9.278696 Ha +@@ EXC = -7.190943 Ha @@ TOTAL ENERGY = -22.955755 Ha -@@ estimated error = 1.79e-07 Ha +@@ estimated error = 1.78e-07 Ha Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 5 0] -11.6372 [2.000] -11.4584 [2.000] -0.0358 [2.000] 0.4581 [2.000] 0.4854 [2.000] -[kpt 0 5 1] 1.1875 [2.000] 1.5411 [2.000] 1.5598 [2.000] 13.1491 [0.000] 14.8508 [0.000] -[kpt 0 5 2] 15.1090 [0.000] 16.0440 [0.000] 16.2277 [0.000] 17.0805 [0.000] 17.6340 [0.000] -[kpt 0 5 3] 17.7048 [0.000] +[kpt 0 5 0] -11.6373 [2.000] -11.4585 [2.000] -0.0359 [2.000] 0.4578 [2.000] 0.4850 [2.000] +[kpt 0 5 1] 1.1874 [2.000] 1.5408 [2.000] 1.5596 [2.000] 13.1489 [0.000] 14.8501 [0.000] +[kpt 0 5 2] 15.1082 [0.000] 16.0433 [0.000] 16.2270 [0.000] 17.0801 [0.000] 17.6330 [0.000] +[kpt 0 5 3] 17.7038 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 5 0] -8.1526 [2.000] -8.0200 [2.000] -5.2546 [2.000] -5.1557 [2.000] -0.7190 [2.000] -[kpt 1 5 1] -0.6696 [2.000] 3.8721 [2.000] 4.6604 [2.000] 8.8305 [0.000] 9.3525 [0.000] -[kpt 1 5 2] 15.7386 [0.000] 16.0191 [0.000] 17.3798 [0.000] 19.2175 [0.000] 20.2971 [0.000] -[kpt 1 5 3] 21.2600 [0.000] +[kpt 1 5 0] -8.1527 [2.000] -8.0202 [2.000] -5.2548 [2.000] -5.1559 [2.000] -0.7192 [2.000] +[kpt 1 5 1] -0.6698 [2.000] 3.8718 [2.000] 4.6601 [2.000] 8.8301 [0.000] 9.3521 [0.000] +[kpt 1 5 2] 15.7378 [0.000] 16.0183 [0.000] 17.3794 [0.000] 19.2170 [0.000] 20.2965 [0.000] +[kpt 1 5 3] 21.2594 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 5 0] -10.2027 [2.000] -10.0411 [2.000] -2.2973 [2.000] -2.2293 [2.000] 0.0439 [2.000] -[kpt 2 5 1] 0.0849 [2.000] 1.6615 [2.000] 2.7766 [2.000] 11.7847 [0.000] 12.2206 [0.000] -[kpt 2 5 2] 14.8651 [0.000] 16.1000 [0.000] 16.3968 [0.000] 18.2387 [0.000] 19.8636 [0.000] -[kpt 2 5 3] 20.2602 [0.000] +[kpt 2 5 0] -10.2027 [2.000] -10.0412 [2.000] -2.2976 [2.000] -2.2296 [2.000] 0.0437 [2.000] +[kpt 2 5 1] 0.0846 [2.000] 1.6613 [2.000] 2.7764 [2.000] 11.7841 [0.000] 12.2200 [0.000] +[kpt 2 5 2] 14.8648 [0.000] 16.0992 [0.000] 16.3960 [0.000] 18.2383 [0.000] 19.8627 [0.000] +[kpt 2 5 3] 20.2592 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 5 0] -12.3664 [2.000] -12.1788 [2.000] -0.9157 [2.000] 0.3506 [2.000] 2.2296 [2.000] -[kpt 3 5 1] 2.2588 [2.000] 2.8957 [2.000] 2.9168 [2.000] 12.2717 [0.000] 15.2356 [0.000] -[kpt 3 5 2] 15.3432 [0.000] 16.3285 [0.000] 16.6467 [0.000] 16.6784 [0.000] 16.8769 [0.000] -[kpt 3 5 3] 17.0772 [0.000] +[kpt 3 5 0] -12.3665 [2.000] -12.1788 [2.000] -0.9158 [2.000] 0.3505 [2.000] 2.2292 [2.000] +[kpt 3 5 1] 2.2584 [2.000] 2.8953 [2.000] 2.9164 [2.000] 12.2715 [0.000] 15.2349 [0.000] +[kpt 3 5 2] 15.3425 [0.000] 16.3281 [0.000] 16.6460 [0.000] 16.6777 [0.000] 16.8761 [0.000] +[kpt 3 5 3] 17.0764 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 5 0] -6.5799 [2.000] -6.5149 [2.000] -5.6546 [2.000] -5.6291 [2.000] -2.9571 [2.000] -[kpt 4 5 1] -2.8957 [2.000] 5.5369 [2.000] 5.9806 [2.000] 7.7671 [0.000] 7.8654 [0.000] -[kpt 4 5 2] 17.7548 [0.000] 17.8453 [0.000] 18.7507 [0.000] 19.4858 [0.000] 19.7473 [0.000] -[kpt 4 5 3] 20.4097 [0.000] +[kpt 4 5 0] -6.5802 [2.000] -6.5151 [2.000] -5.6548 [2.000] -5.6293 [2.000] -2.9572 [2.000] +[kpt 4 5 1] -2.8958 [2.000] 5.5366 [2.000] 5.9802 [2.000] 7.7667 [0.000] 7.8650 [0.000] +[kpt 4 5 2] 17.7543 [0.000] 17.8448 [0.000] 18.7500 [0.000] 19.4849 [0.000] 19.7467 [0.000] +[kpt 4 5 3] 20.4092 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 5 0] -9.4996 [2.000] -9.3468 [2.000] -3.9652 [2.000] -3.8720 [2.000] 0.6193 [2.000] -[kpt 5 5 1] 0.6522 [2.000] 2.4374 [2.000] 3.4599 [2.000] 10.3127 [0.000] 10.9528 [0.000] -[kpt 5 5 2] 14.4169 [0.000] 14.6283 [0.000] 15.8693 [0.000] 19.1028 [0.000] 21.5535 [0.000] -[kpt 5 5 3] 24.2724 [0.000] +[kpt 5 5 0] -9.4997 [2.000] -9.3470 [2.000] -3.9654 [2.000] -3.8722 [2.000] 0.6191 [2.000] +[kpt 5 5 1] 0.6519 [2.000] 2.4372 [2.000] 3.4597 [2.000] 10.3122 [0.000] 10.9523 [0.000] +[kpt 5 5 2] 14.4161 [0.000] 14.6275 [0.000] 15.8689 [0.000] 19.1024 [0.000] 21.5523 [0.000] +[kpt 5 5 3] 23.1279 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 2/20 scf: 5/20 step time: 1.02 scf time: 6.59 secs RMS[dV]: 6.29e-05 ] + quench: [md: 2/20 scf: 5/20 step time: 1.29 scf time: 8.53 secs RMS[dV]: 6.27e-05 ] -Van der Waals correlation energy = 7.743965329e-02 Ha -average potential = 1.75e-16 +Van der Waals correlation energy = 7.744013870e-02 Ha +average potential = -2.47e-16 +Davidson converged in 5 steps Davidson converged in 5 steps Davidson converged in 5 steps Davidson converged in 5 steps Davidson converged in 5 steps Davidson converged in 5 steps -Davidson converged in 4 steps -FERMI ENERGY = 5.98044957 eV -@@ EIGENVALUE SUM = -1.380258 Ha -@@ ION_ION = -16.673756 Ha -@@ ELECTROSTATIC = -6.989507 Ha -@@ VXC = -9.278748 Ha -@@ EXC = -7.190982 Ha +FERMI ENERGY = 5.98012372 eV +@@ EIGENVALUE SUM = -1.380372 Ha +@@ ION_ION = -16.673768 Ha +@@ ELECTROSTATIC = -6.989361 Ha +@@ VXC = -9.278666 Ha +@@ EXC = -7.190920 Ha @@ TOTAL ENERGY = -22.955755 Ha -@@ estimated error = 6.17e-10 Ha +@@ estimated error = 5.57e-10 Ha Charge density mixing: Pulay - quench: [md: 2/20 scf: 6/20 step time: 1.76 scf time: 8.34 secs RMS[dV]: 1.55e-05 ] + quench: [md: 2/20 scf: 6/20 step time: 2.06 scf time: 10.59 secs RMS[dV]: 1.56e-05 ] -Van der Waals correlation energy = 7.744060449e-02 Ha -average potential = -3.23e-16 +Van der Waals correlation energy = 7.744107123e-02 Ha +average potential = 2.71e-17 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -1398,101 +1415,101 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 5.98054570 eV -@@ EIGENVALUE SUM = -1.380173 Ha -@@ ION_ION = -16.673756 Ha -@@ ELECTROSTATIC = -6.989598 Ha -@@ VXC = -9.278776 Ha -@@ EXC = -7.191005 Ha +FERMI ENERGY = 5.98021817 eV +@@ EIGENVALUE SUM = -1.380288 Ha +@@ ION_ION = -16.673768 Ha +@@ ELECTROSTATIC = -6.989450 Ha +@@ VXC = -9.278694 Ha +@@ EXC = -7.190943 Ha @@ TOTAL ENERGY = -22.955755 Ha -@@ estimated error = 7.25e-10 Ha -Van der Waals correlation energy = 7.744053051e-02 Ha +@@ estimated error = 7.16e-10 Ha +Van der Waals correlation energy = 7.744101194e-02 Ha Charge density mixing: Pulay - quench: [md: 2/20 scf: 7/20 step time: 1.30 scf time: 9.65 secs RMS[dV]: 4.30e-06 ] + quench: [md: 2/20 scf: 7/20 step time: 1.51 scf time: 12.11 secs RMS[dV]: 4.33e-06 ] - Convergence criterion reached: Energy variation (2.57e-12) is lower than threshold (1.00e-10) + Convergence criterion reached: Energy variation (2.27e-12) is lower than threshold (1.00e-10) potential convergence has been achieved. stopping ... -[ 2 8 24 36 ] common_prototypes1.h: -final total energy from eig sum = -22.95575514 Ha +[ 2 8 24 51 ] common_prototypes1.h: +final total energy from eig sum = -22.95575517 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 8 0] -11.6373 [2.000] -11.4585 [2.000] -0.0358 [2.000] 0.4581 [2.000] 0.4853 [2.000] -[kpt 0 8 1] 1.1875 [2.000] 1.5411 [2.000] 1.5598 [2.000] 13.1492 [0.000] 14.8508 [0.000] -[kpt 0 8 2] 15.1090 [0.000] 16.0440 [0.000] 16.2277 [0.000] 17.0805 [0.000] 17.6339 [0.000] -[kpt 0 8 3] 17.7047 [0.000] +[kpt 0 8 0] -11.6373 [2.000] -11.4585 [2.000] -0.0359 [2.000] 0.4577 [2.000] 0.4850 [2.000] +[kpt 0 8 1] 1.1874 [2.000] 1.5408 [2.000] 1.5595 [2.000] 13.1489 [0.000] 14.8501 [0.000] +[kpt 0 8 2] 15.1082 [0.000] 16.0433 [0.000] 16.2270 [0.000] 17.0802 [0.000] 17.6329 [0.000] +[kpt 0 8 3] 17.7038 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 8 0] -8.1526 [2.000] -8.0201 [2.000] -5.2547 [2.000] -5.1558 [2.000] -0.7190 [2.000] -[kpt 1 8 1] -0.6697 [2.000] 3.8721 [2.000] 4.6604 [2.000] 8.8305 [0.000] 9.3525 [0.000] -[kpt 1 8 2] 15.7386 [0.000] 16.0191 [0.000] 17.3798 [0.000] 19.2175 [0.000] 20.2971 [0.000] -[kpt 1 8 3] 21.2600 [0.000] +[kpt 1 8 0] -8.1528 [2.000] -8.0202 [2.000] -5.2548 [2.000] -5.1560 [2.000] -0.7192 [2.000] +[kpt 1 8 1] -0.6699 [2.000] 3.8718 [2.000] 4.6601 [2.000] 8.8301 [0.000] 9.3521 [0.000] +[kpt 1 8 2] 15.7378 [0.000] 16.0182 [0.000] 17.3794 [0.000] 19.2170 [0.000] 20.2965 [0.000] +[kpt 1 8 3] 21.2594 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 8 0] -10.2027 [2.000] -10.0412 [2.000] -2.2974 [2.000] -2.2294 [2.000] 0.0439 [2.000] -[kpt 2 8 1] 0.0848 [2.000] 1.6615 [2.000] 2.7766 [2.000] 11.7847 [0.000] 12.2206 [0.000] -[kpt 2 8 2] 14.8651 [0.000] 16.1000 [0.000] 16.3968 [0.000] 18.2388 [0.000] 19.8636 [0.000] -[kpt 2 8 3] 20.2601 [0.000] +[kpt 2 8 0] -10.2028 [2.000] -10.0413 [2.000] -2.2977 [2.000] -2.2296 [2.000] 0.0436 [2.000] +[kpt 2 8 1] 0.0846 [2.000] 1.6613 [2.000] 2.7764 [2.000] 11.7841 [0.000] 12.2200 [0.000] +[kpt 2 8 2] 14.8648 [0.000] 16.0992 [0.000] 16.3960 [0.000] 18.2383 [0.000] 19.8626 [0.000] +[kpt 2 8 3] 20.2591 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 8 0] -12.3665 [2.000] -12.1788 [2.000] -0.9158 [2.000] 0.3506 [2.000] 2.2295 [2.000] -[kpt 3 8 1] 2.2587 [2.000] 2.8956 [2.000] 2.9167 [2.000] 12.2718 [0.000] 15.2355 [0.000] -[kpt 3 8 2] 15.3431 [0.000] 16.3285 [0.000] 16.6467 [0.000] 16.6783 [0.000] 16.8769 [0.000] -[kpt 3 8 3] 17.0772 [0.000] +[kpt 3 8 0] -12.3665 [2.000] -12.1788 [2.000] -0.9158 [2.000] 0.3505 [2.000] 2.2292 [2.000] +[kpt 3 8 1] 2.2584 [2.000] 2.8953 [2.000] 2.9164 [2.000] 12.2715 [0.000] 15.2349 [0.000] +[kpt 3 8 2] 15.3425 [0.000] 16.3282 [0.000] 16.6459 [0.000] 16.6776 [0.000] 16.8760 [0.000] +[kpt 3 8 3] 17.0764 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 8 0] -6.5800 [2.000] -6.5150 [2.000] -5.6547 [2.000] -5.6292 [2.000] -2.9571 [2.000] -[kpt 4 8 1] -2.8958 [2.000] 5.5369 [2.000] 5.9805 [2.000] 7.7671 [0.000] 7.8654 [0.000] -[kpt 4 8 2] 17.7548 [0.000] 17.8453 [0.000] 18.7507 [0.000] 19.4857 [0.000] 19.7473 [0.000] -[kpt 4 8 3] 20.4097 [0.000] +[kpt 4 8 0] -6.5802 [2.000] -6.5152 [2.000] -5.6549 [2.000] -5.6293 [2.000] -2.9573 [2.000] +[kpt 4 8 1] -2.8959 [2.000] 5.5365 [2.000] 5.9802 [2.000] 7.7667 [0.000] 7.8650 [0.000] +[kpt 4 8 2] 17.7544 [0.000] 17.8448 [0.000] 18.7499 [0.000] 19.4848 [0.000] 19.7467 [0.000] +[kpt 4 8 3] 20.4092 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 8 0] -9.4997 [2.000] -9.3469 [2.000] -3.9652 [2.000] -3.8721 [2.000] 0.6193 [2.000] -[kpt 5 8 1] 0.6521 [2.000] 2.4374 [2.000] 3.4599 [2.000] 10.3126 [0.000] 10.9528 [0.000] -[kpt 5 8 2] 14.4169 [0.000] 14.6283 [0.000] 15.8694 [0.000] 19.1029 [0.000] 21.5533 [0.000] -[kpt 5 8 3] 24.2723 [0.000] +[kpt 5 8 0] -9.4998 [2.000] -9.3470 [2.000] -3.9654 [2.000] -3.8723 [2.000] 0.6190 [2.000] +[kpt 5 8 1] 0.6518 [2.000] 2.4372 [2.000] 3.4596 [2.000] 10.3122 [0.000] 10.9523 [0.000] +[kpt 5 8 2] 14.4161 [0.000] 14.6275 [0.000] 15.8690 [0.000] 19.1024 [0.000] 21.5523 [0.000] +[kpt 5 8 3] 23.1279 [0.000] Total charge in supercell = 16.00000000 -Van der Waals correlation energy = 7.744055529e-02 Ha -Van der Waals correlation energy = 7.744055529e-02 Ha +Van der Waals correlation energy = 7.744103706e-02 Ha +Van der Waals correlation energy = 7.744103706e-02 Ha stress total in unit of kbar - -4.082598 0.000000 0.000000 - -0.000000 -4.082598 0.000000 - 0.000000 0.000000 16.228300 - volume and energy per atom = 8.93041186 -156.16446991 eV + -4.090832 0.000000 0.000000 + -0.000000 -4.090832 -0.000000 + 0.000000 -0.000000 16.244562 + volume and energy per atom = 8.93070664 -156.16447014 eV - Vdd took 0.000072 seconds + Vdd took 0.000090 seconds WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.1 Mb -WriteData: writing took 0.0 seconds, writing speed 89.450 Mbps +WriteData: writing took 0.0 seconds, writing speed 90.755 Mbps WriteRestart: writing took 0.0 seconds @@ -1501,10 +1518,10 @@ WriteRestart: writing took 0.0 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 0.3867642 0.6698952 3.1900000 -0.006 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 1 C 0.3867642 0.6698952 3.1900000 -0.007 0.0000000 0.0000000 0.0000000 1 1 1 @ION 2 C 0.3867642 3.3494759 3.1900000 0.008 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 3 C 0.3867642 0.6698952 9.5700000 -0.007 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 4 C 2.7073492 2.0096856 9.5700000 0.006 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 3 C 0.3867642 0.6698952 9.5700000 -0.009 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 4 C 2.7073492 2.0096856 9.5700000 0.007 0.0000000 0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 @@ -1515,26 +1532,33 @@ WriteRestart: writing took 0.0 seconds max FZ = 0.00000000 Ha/a0 (ion 1) max F[x,y,z] = 0.00000000 Ha/a0 max |F| = 0.00000000 Ha/a0 (ion 1) -[ 2 8 24 37 ] common_prototypes1.h: tolerance = 0.00250000 Ha/a0 +[ 2 8 24 51 ] common_prototypes1.h: tolerance = 0.00250000 Ha/a0 cell forces (Ha/bohr) - -0.0007180 0.0000000 0.0000000 - 0.0003590 -0.0006218 0.0000000 - -0.0000000 0.0000000 0.0010369 + -0.0007194 0.0000000 0.0000000 + 0.0003597 -0.0006231 -0.0000000 + 0.0000000 -0.0000000 0.0010380 WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.1 Mb -WriteData: writing took 0.0 seconds, writing speed 89.198 Mbps +WriteData: writing took 0.0 seconds, writing speed 92.265 Mbps WriteRestart: writing took 0.0 seconds relax: ---------- [rlx: 3/20] ---------- - bfgs: New volume = 241.693703 + bfgs: New volume = 241.700934 + + lattice a0: 4.65596812 0.00000000 0.00000000 + lattice a1: -2.32798406 4.03218667 0.00000000 + lattice a2: 0.00000000 0.00000000 12.87442081 + + New cell volume = 241.700934 + bfgs: step accepted - bfgs: energy error = 3.098349e-04 + bfgs: energy error = 3.138008e-04 bfgs: gradient error = 0.000000e+00 - bfgs: cell grad error = 1.103178e-04 + bfgs: cell grad error = 1.104283e-04 -Van der Waals correlation energy = 7.793826579e-02 Ha +Van der Waals correlation energy = 7.793978282e-02 Ha Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -1542,86 +1566,86 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 5.97556647 eV -@@ EIGENVALUE SUM = -1.377560 Ha -@@ ION_ION = -16.578454 Ha -@@ ELECTROSTATIC = -7.090011 Ha -@@ VXC = -9.290627 Ha -@@ EXC = -7.200440 Ha -@@ TOTAL ENERGY = -22.955838 Ha +FERMI ENERGY = 5.97539382 eV +@@ EIGENVALUE SUM = -1.377551 Ha +@@ ION_ION = -16.578557 Ha +@@ ELECTROSTATIC = -7.089904 Ha +@@ VXC = -9.290580 Ha +@@ EXC = -7.200407 Ha +@@ TOTAL ENERGY = -22.955839 Ha @@ estimated error = **************** Charge density mixing: Pulay WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.2 Mb -WriteData: writing took 0.0 seconds, writing speed 89.319 Mbps +WriteData: writing took 0.0 seconds, writing speed 90.502 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 0 0] -11.6371 [2.000] -11.4628 [2.000] -0.0444 [2.000] 0.4775 [2.000] 0.5039 [2.000] -[kpt 0 0 1] 1.1600 [2.000] 1.5593 [2.000] 1.5774 [2.000] 13.0688 [0.000] 14.8775 [0.000] -[kpt 0 0 2] 15.1303 [0.000] 16.0659 [0.000] 16.2555 [0.000] 16.9795 [0.000] 17.6756 [0.000] -[kpt 0 0 3] 17.7445 [0.000] +[kpt 0 0 0] -11.6369 [2.000] -11.4626 [2.000] -0.0444 [2.000] 0.4774 [2.000] 0.5038 [2.000] +[kpt 0 0 1] 1.1601 [2.000] 1.5593 [2.000] 1.5774 [2.000] 13.0686 [0.000] 14.8769 [0.000] +[kpt 0 0 2] 15.1297 [0.000] 16.0654 [0.000] 16.2550 [0.000] 16.9793 [0.000] 17.6749 [0.000] +[kpt 0 0 3] 17.7438 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 0 0] -8.1462 [2.000] -8.0171 [2.000] -5.2460 [2.000] -5.1498 [2.000] -0.7051 [2.000] -[kpt 1 0 1] -0.6573 [2.000] 3.8715 [2.000] 4.6475 [2.000] 8.8348 [0.000] 9.3505 [0.000] -[kpt 1 0 2] 15.7739 [0.000] 16.0481 [0.000] 17.3241 [0.000] 19.1773 [0.000] 20.2609 [0.000] -[kpt 1 0 3] 21.2215 [0.000] +[kpt 1 0 0] -8.1461 [2.000] -8.0170 [2.000] -5.2460 [2.000] -5.1498 [2.000] -0.7051 [2.000] +[kpt 1 0 1] -0.6573 [2.000] 3.8713 [2.000] 4.6474 [2.000] 8.8345 [0.000] 9.3502 [0.000] +[kpt 1 0 2] 15.7732 [0.000] 16.0474 [0.000] 17.3237 [0.000] 19.1768 [0.000] 20.2604 [0.000] +[kpt 1 0 3] 21.2210 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 0 0] -10.2002 [2.000] -10.0428 [2.000] -2.2827 [2.000] -2.2167 [2.000] 0.0590 [2.000] -[kpt 2 0 1] 0.0987 [2.000] 1.6564 [2.000] 2.7542 [2.000] 11.8008 [0.000] 12.2297 [0.000] -[kpt 2 0 2] 14.7953 [0.000] 16.1330 [0.000] 16.4240 [0.000] 18.1540 [0.000] 19.9013 [0.000] -[kpt 2 0 3] 20.3001 [0.000] +[kpt 2 0 0] -10.2000 [2.000] -10.0427 [2.000] -2.2828 [2.000] -2.2167 [2.000] 0.0590 [2.000] +[kpt 2 0 1] 0.0987 [2.000] 1.6563 [2.000] 2.7542 [2.000] 11.8004 [0.000] 12.2293 [0.000] +[kpt 2 0 2] 14.7950 [0.000] 16.1324 [0.000] 16.4234 [0.000] 18.1537 [0.000] 19.9006 [0.000] +[kpt 2 0 3] 20.2994 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 0 0] -12.3675 [2.000] -12.1845 [2.000] -0.9261 [2.000] 0.3207 [2.000] 2.2518 [2.000] -[kpt 3 0 1] 2.2800 [2.000] 2.9184 [2.000] 2.9387 [2.000] 12.1875 [0.000] 15.2625 [0.000] -[kpt 3 0 2] 15.3714 [0.000] 16.2168 [0.000] 16.6805 [0.000] 16.7112 [0.000] 16.9101 [0.000] -[kpt 3 0 3] 17.1056 [0.000] +[kpt 3 0 0] -12.3673 [2.000] -12.1843 [2.000] -0.9261 [2.000] 0.3208 [2.000] 2.2517 [2.000] +[kpt 3 0 1] 2.2799 [2.000] 2.9183 [2.000] 2.9386 [2.000] 12.1873 [0.000] 15.2620 [0.000] +[kpt 3 0 2] 15.3709 [0.000] 16.2166 [0.000] 16.6800 [0.000] 16.7107 [0.000] 16.9094 [0.000] +[kpt 3 0 3] 17.1049 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 0 0] -6.5698 [2.000] -6.5066 [2.000] -5.6475 [2.000] -5.6225 [2.000] -2.9498 [2.000] -[kpt 4 0 1] -2.8901 [2.000] 5.5396 [2.000] 5.9756 [2.000] 7.7689 [0.000] 7.8628 [0.000] -[kpt 4 0 2] 17.7334 [0.000] 17.8266 [0.000] 18.7640 [0.000] 19.5151 [0.000] 19.7187 [0.000] -[kpt 4 0 3] 20.3698 [0.000] +[kpt 4 0 0] -6.5698 [2.000] -6.5066 [2.000] -5.6474 [2.000] -5.6224 [2.000] -2.9497 [2.000] +[kpt 4 0 1] -2.8900 [2.000] 5.5394 [2.000] 5.9754 [2.000] 7.7686 [0.000] 7.8626 [0.000] +[kpt 4 0 2] 17.7330 [0.000] 17.8261 [0.000] 18.7634 [0.000] 19.5143 [0.000] 19.7182 [0.000] +[kpt 4 0 3] 20.3693 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 0 0] -9.4959 [2.000] -9.3471 [2.000] -3.9541 [2.000] -3.8636 [2.000] 0.6362 [2.000] -[kpt 5 0 1] 0.6679 [2.000] 2.4339 [2.000] 3.4406 [2.000] 10.3226 [0.000] 10.9537 [0.000] -[kpt 5 0 2] 14.4491 [0.000] 14.6530 [0.000] 15.8034 [0.000] 19.0223 [0.000] 21.5388 [0.000] -[kpt 5 0 3] 24.3274 [0.000] +[kpt 5 0 0] -9.4957 [2.000] -9.3470 [2.000] -3.9541 [2.000] -3.8636 [2.000] 0.6362 [2.000] +[kpt 5 0 1] 0.6679 [2.000] 2.4338 [2.000] 3.4405 [2.000] 10.3222 [0.000] 10.9534 [0.000] +[kpt 5 0 2] 14.4485 [0.000] 14.6524 [0.000] 15.8030 [0.000] 19.0219 [0.000] 21.5378 [0.000] +[kpt 5 0 3] 23.1065 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 3/20 scf: 0/20 step time: 0.82 scf time: 0.91 secs RMS[dV]: ******** ] + quench: [md: 3/20 scf: 0/20 step time: 1.30 scf time: 1.40 secs RMS[dV]: ******** ] -Van der Waals correlation energy = 7.770469525e-02 Ha -average potential = -1.21e-16 +Van der Waals correlation energy = 7.770564127e-02 Ha +average potential = 2.34e-16 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -1629,20 +1653,20 @@ Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 2 steps -FERMI ENERGY = 5.95418376 eV -@@ EIGENVALUE SUM = -1.396551 Ha -@@ ION_ION = -16.578454 Ha -@@ ELECTROSTATIC = -7.069782 Ha -@@ VXC = -9.284285 Ha -@@ EXC = -7.195307 Ha +FERMI ENERGY = 5.95396287 eV +@@ EIGENVALUE SUM = -1.396586 Ha +@@ ION_ION = -16.578557 Ha +@@ ELECTROSTATIC = -7.069628 Ha +@@ VXC = -9.284221 Ha +@@ EXC = -7.195261 Ha @@ TOTAL ENERGY = -22.955809 Ha -@@ estimated error = 7.05e-05 Ha +@@ estimated error = 7.08e-05 Ha Charge density mixing: Pulay - quench: [md: 3/20 scf: 1/20 step time: 1.21 scf time: 2.12 secs RMS[dV]: 1.62e-03 ] + quench: [md: 3/20 scf: 1/20 step time: 1.51 scf time: 2.91 secs RMS[dV]: 1.62e-03 ] -Van der Waals correlation energy = 7.762944205e-02 Ha -average potential = -1.46e-16 +Van der Waals correlation energy = 7.762962752e-02 Ha +average potential = 1.92e-16 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps @@ -1650,20 +1674,20 @@ Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 5.94768263 eV -@@ EIGENVALUE SUM = -1.402051 Ha -@@ ION_ION = -16.578454 Ha -@@ ELECTROSTATIC = -7.063919 Ha -@@ VXC = -9.282299 Ha -@@ EXC = -7.193681 Ha -@@ TOTAL ENERGY = -22.955805 Ha -@@ estimated error = 3.85e-06 Ha +FERMI ENERGY = 5.94739148 eV +@@ EIGENVALUE SUM = -1.402146 Ha +@@ ION_ION = -16.578557 Ha +@@ ELECTROSTATIC = -7.063700 Ha +@@ VXC = -9.282214 Ha +@@ EXC = -7.193617 Ha +@@ TOTAL ENERGY = -22.955806 Ha +@@ estimated error = 3.92e-06 Ha Charge density mixing: Pulay - quench: [md: 3/20 scf: 2/20 step time: 1.15 scf time: 3.27 secs RMS[dV]: 3.89e-04 ] + quench: [md: 3/20 scf: 2/20 step time: 1.79 scf time: 4.70 secs RMS[dV]: 3.92e-04 ] -Van der Waals correlation energy = 7.761512681e-02 Ha -average potential = -9.87e-17 +Van der Waals correlation energy = 7.761552260e-02 Ha +average potential = -3.95e-16 Davidson converged in 4 steps Davidson converged in 4 steps Davidson converged in 4 steps @@ -1671,41 +1695,41 @@ Davidson converged in 4 steps Davidson converged in 4 steps Davidson converged in 4 steps -FERMI ENERGY = 5.94703384 eV -@@ EIGENVALUE SUM = -1.402177 Ha -@@ ION_ION = -16.578454 Ha -@@ ELECTROSTATIC = -7.063769 Ha -@@ VXC = -9.282050 Ha -@@ EXC = -7.193455 Ha +FERMI ENERGY = 5.94676578 eV +@@ EIGENVALUE SUM = -1.402259 Ha +@@ ION_ION = -16.578557 Ha +@@ ELECTROSTATIC = -7.063565 Ha +@@ VXC = -9.281972 Ha +@@ EXC = -7.193396 Ha @@ TOTAL ENERGY = -22.955805 Ha @@ estimated error = 1.09e-07 Ha Charge density mixing: Pulay - quench: [md: 3/20 scf: 3/20 step time: 1.59 scf time: 4.86 secs RMS[dV]: 2.01e-04 ] + quench: [md: 3/20 scf: 3/20 step time: 2.14 scf time: 6.85 secs RMS[dV]: 2.04e-04 ] -Van der Waals correlation energy = 7.761688158e-02 Ha -average potential = -7.89e-17 -Davidson converged in 3 steps +Van der Waals correlation energy = 7.761712326e-02 Ha +average potential = 2.71e-16 +Davidson converged in 4 steps Davidson converged in 4 steps Davidson converged in 4 steps Davidson converged in 3 steps Davidson converged in 4 steps Davidson converged in 4 steps -FERMI ENERGY = 5.94717794 eV -@@ EIGENVALUE SUM = -1.402076 Ha -@@ ION_ION = -16.578454 Ha -@@ ELECTROSTATIC = -7.063879 Ha -@@ VXC = -9.282094 Ha -@@ EXC = -7.193491 Ha +FERMI ENERGY = 5.94688909 eV +@@ EIGENVALUE SUM = -1.402168 Ha +@@ ION_ION = -16.578557 Ha +@@ ELECTROSTATIC = -7.063664 Ha +@@ VXC = -9.282011 Ha +@@ EXC = -7.193428 Ha @@ TOTAL ENERGY = -22.955805 Ha -@@ estimated error = 1.87e-09 Ha +@@ estimated error = 1.55e-09 Ha Charge density mixing: Pulay - quench: [md: 3/20 scf: 4/20 step time: 1.49 scf time: 6.34 secs RMS[dV]: 1.00e-05 ] + quench: [md: 3/20 scf: 4/20 step time: 1.81 scf time: 8.66 secs RMS[dV]: 8.76e-06 ] -Van der Waals correlation energy = 7.761742730e-02 Ha -average potential = 3.23e-16 +Van der Waals correlation energy = 7.761768601e-02 Ha +average potential = -2.02e-16 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -1713,163 +1737,163 @@ Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 5.94723963 eV -@@ EIGENVALUE SUM = -1.402029 Ha -@@ ION_ION = -16.578454 Ha -@@ ELECTROSTATIC = -7.063929 Ha -@@ VXC = -9.282111 Ha -@@ EXC = -7.193504 Ha +FERMI ENERGY = 5.94694779 eV +@@ EIGENVALUE SUM = -1.402125 Ha +@@ ION_ION = -16.578557 Ha +@@ ELECTROSTATIC = -7.063709 Ha +@@ VXC = -9.282026 Ha +@@ EXC = -7.193440 Ha @@ TOTAL ENERGY = -22.955805 Ha -@@ estimated error = 1.99e-10 Ha -Van der Waals correlation energy = 7.761701178e-02 Ha +@@ estimated error = 1.79e-10 Ha +Van der Waals correlation energy = 7.761734239e-02 Ha Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 5 0] -11.6785 [2.000] -11.5053 [2.000] -0.0649 [2.000] 0.4271 [2.000] 0.4533 [2.000] -[kpt 0 5 1] 1.1336 [2.000] 1.5079 [2.000] 1.5259 [2.000] 13.0713 [0.000] 14.8428 [0.000] -[kpt 0 5 2] 15.0940 [0.000] 16.0248 [0.000] 16.2114 [0.000] 16.9718 [0.000] 17.6312 [0.000] -[kpt 0 5 3] 17.6996 [0.000] +[kpt 0 5 0] -11.6785 [2.000] -11.5053 [2.000] -0.0650 [2.000] 0.4268 [2.000] 0.4530 [2.000] +[kpt 0 5 1] 1.1335 [2.000] 1.5076 [2.000] 1.5256 [2.000] 13.0711 [0.000] 14.8421 [0.000] +[kpt 0 5 2] 15.0933 [0.000] 16.0242 [0.000] 16.2107 [0.000] 16.9716 [0.000] 17.6303 [0.000] +[kpt 0 5 3] 17.6987 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 5 0] -8.1897 [2.000] -8.0615 [2.000] -5.2915 [2.000] -5.1959 [2.000] -0.7547 [2.000] -[kpt 1 5 1] -0.7072 [2.000] 3.8473 [2.000] 4.6191 [2.000] 8.8088 [0.000] 9.3210 [0.000] -[kpt 1 5 2] 15.7345 [0.000] 16.0074 [0.000] 17.3237 [0.000] 19.1690 [0.000] 20.2526 [0.000] -[kpt 1 5 3] 21.2124 [0.000] +[kpt 1 5 0] -8.1898 [2.000] -8.0616 [2.000] -5.2916 [2.000] -5.1961 [2.000] -0.7549 [2.000] +[kpt 1 5 1] -0.7074 [2.000] 3.8471 [2.000] 4.6189 [2.000] 8.8084 [0.000] 9.3206 [0.000] +[kpt 1 5 2] 15.7337 [0.000] 16.0066 [0.000] 17.3233 [0.000] 19.1685 [0.000] 20.2520 [0.000] +[kpt 1 5 3] 21.2119 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 5 0] -10.2424 [2.000] -10.0861 [2.000] -2.3305 [2.000] -2.2649 [2.000] 0.0090 [2.000] -[kpt 2 5 1] 0.0483 [2.000] 1.6346 [2.000] 2.7269 [2.000] 11.7708 [0.000] 12.1968 [0.000] -[kpt 2 5 2] 14.7960 [0.000] 16.0926 [0.000] 16.3827 [0.000] 18.1469 [0.000] 19.8612 [0.000] -[kpt 2 5 3] 20.2549 [0.000] +[kpt 2 5 0] -10.2424 [2.000] -10.0861 [2.000] -2.3308 [2.000] -2.2652 [2.000] 0.0087 [2.000] +[kpt 2 5 1] 0.0481 [2.000] 1.6345 [2.000] 2.7267 [2.000] 11.7703 [0.000] 12.1962 [0.000] +[kpt 2 5 2] 14.7958 [0.000] 16.0919 [0.000] 16.3819 [0.000] 18.1466 [0.000] 19.8603 [0.000] +[kpt 2 5 3] 20.2539 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 5 0] -12.4084 [2.000] -12.2266 [2.000] -0.9462 [2.000] 0.2947 [2.000] 2.1997 [2.000] -[kpt 3 5 1] 2.2277 [2.000] 2.8651 [2.000] 2.8854 [2.000] 12.1903 [0.000] 15.2196 [0.000] -[kpt 3 5 2] 15.3271 [0.000] 16.2108 [0.000] 16.6340 [0.000] 16.6645 [0.000] 16.8719 [0.000] -[kpt 3 5 3] 17.0663 [0.000] +[kpt 3 5 0] -12.4084 [2.000] -12.2266 [2.000] -0.9462 [2.000] 0.2947 [2.000] 2.1993 [2.000] +[kpt 3 5 1] 2.2273 [2.000] 2.8648 [2.000] 2.8851 [2.000] 12.1901 [0.000] 15.2189 [0.000] +[kpt 3 5 2] 15.3265 [0.000] 16.2106 [0.000] 16.6333 [0.000] 16.6638 [0.000] 16.8711 [0.000] +[kpt 3 5 3] 17.0655 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 5 0] -6.6146 [2.000] -6.5519 [2.000] -5.6930 [2.000] -5.6682 [2.000] -2.9969 [2.000] -[kpt 4 5 1] -2.9375 [2.000] 5.5135 [2.000] 5.9472 [2.000] 7.7403 [0.000] 7.8340 [0.000] -[kpt 4 5 2] 17.7285 [0.000] 17.8174 [0.000] 18.7350 [0.000] 19.4732 [0.000] 19.7051 [0.000] -[kpt 4 5 3] 20.3606 [0.000] +[kpt 4 5 0] -6.6148 [2.000] -6.5520 [2.000] -5.6931 [2.000] -5.6683 [2.000] -2.9970 [2.000] +[kpt 4 5 1] -2.9376 [2.000] 5.5132 [2.000] 5.9469 [2.000] 7.7399 [0.000] 7.8337 [0.000] +[kpt 4 5 2] 17.7280 [0.000] 17.8169 [0.000] 18.7343 [0.000] 19.4723 [0.000] 19.7045 [0.000] +[kpt 4 5 3] 20.3601 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 5 0] -9.5385 [2.000] -9.3907 [2.000] -4.0004 [2.000] -3.9105 [2.000] 0.5849 [2.000] -[kpt 5 5 1] 0.6163 [2.000] 2.4114 [2.000] 3.4128 [2.000] 10.2960 [0.000] 10.9229 [0.000] -[kpt 5 5 2] 14.4104 [0.000] 14.6140 [0.000] 15.8034 [0.000] 19.0147 [0.000] 21.5267 [0.000] -[kpt 5 5 3] 24.2756 [0.000] +[kpt 5 5 0] -9.5386 [2.000] -9.3908 [2.000] -4.0006 [2.000] -3.9107 [2.000] 0.5846 [2.000] +[kpt 5 5 1] 0.6161 [2.000] 2.4112 [2.000] 3.4126 [2.000] 10.2955 [0.000] 10.9224 [0.000] +[kpt 5 5 2] 14.4096 [0.000] 14.6132 [0.000] 15.8031 [0.000] 19.0144 [0.000] 21.5259 [0.000] +[kpt 5 5 3] 23.0909 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 3/20 scf: 5/20 step time: 1.37 scf time: 7.71 secs RMS[dV]: 1.36e-05 ] + quench: [md: 3/20 scf: 5/20 step time: 2.26 scf time: 10.92 secs RMS[dV]: 1.05e-05 ] - Convergence criterion reached: Energy variation (5.17e-11) is lower than threshold (1.00e-10) + Convergence criterion reached: Energy variation (4.25e-11) is lower than threshold (1.00e-10) potential convergence has been achieved. stopping ... -[ 3 6 30 45 ] common_prototypes1.h: -final total energy from eig sum = -22.95580517 Ha +[ 3 6 30 63 ] common_prototypes1.h: +final total energy from eig sum = -22.95580536 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 6 0] -11.6785 [2.000] -11.5053 [2.000] -0.0649 [2.000] 0.4271 [2.000] 0.4533 [2.000] -[kpt 0 6 1] 1.1336 [2.000] 1.5079 [2.000] 1.5259 [2.000] 13.0713 [0.000] 14.8428 [0.000] -[kpt 0 6 2] 15.0940 [0.000] 16.0248 [0.000] 16.2114 [0.000] 16.9718 [0.000] 17.6312 [0.000] -[kpt 0 6 3] 17.6996 [0.000] +[kpt 0 6 0] -11.6785 [2.000] -11.5053 [2.000] -0.0650 [2.000] 0.4268 [2.000] 0.4530 [2.000] +[kpt 0 6 1] 1.1335 [2.000] 1.5076 [2.000] 1.5256 [2.000] 13.0711 [0.000] 14.8421 [0.000] +[kpt 0 6 2] 15.0933 [0.000] 16.0242 [0.000] 16.2107 [0.000] 16.9716 [0.000] 17.6303 [0.000] +[kpt 0 6 3] 17.6987 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 6 0] -8.1897 [2.000] -8.0615 [2.000] -5.2915 [2.000] -5.1959 [2.000] -0.7547 [2.000] -[kpt 1 6 1] -0.7072 [2.000] 3.8473 [2.000] 4.6191 [2.000] 8.8088 [0.000] 9.3210 [0.000] -[kpt 1 6 2] 15.7345 [0.000] 16.0074 [0.000] 17.3237 [0.000] 19.1690 [0.000] 20.2526 [0.000] -[kpt 1 6 3] 21.2124 [0.000] +[kpt 1 6 0] -8.1898 [2.000] -8.0616 [2.000] -5.2916 [2.000] -5.1961 [2.000] -0.7549 [2.000] +[kpt 1 6 1] -0.7074 [2.000] 3.8471 [2.000] 4.6189 [2.000] 8.8084 [0.000] 9.3206 [0.000] +[kpt 1 6 2] 15.7337 [0.000] 16.0066 [0.000] 17.3233 [0.000] 19.1685 [0.000] 20.2520 [0.000] +[kpt 1 6 3] 21.2119 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 6 0] -10.2424 [2.000] -10.0861 [2.000] -2.3305 [2.000] -2.2649 [2.000] 0.0090 [2.000] -[kpt 2 6 1] 0.0483 [2.000] 1.6346 [2.000] 2.7269 [2.000] 11.7708 [0.000] 12.1968 [0.000] -[kpt 2 6 2] 14.7960 [0.000] 16.0926 [0.000] 16.3827 [0.000] 18.1469 [0.000] 19.8612 [0.000] -[kpt 2 6 3] 20.2549 [0.000] +[kpt 2 6 0] -10.2424 [2.000] -10.0861 [2.000] -2.3308 [2.000] -2.2652 [2.000] 0.0087 [2.000] +[kpt 2 6 1] 0.0481 [2.000] 1.6345 [2.000] 2.7267 [2.000] 11.7703 [0.000] 12.1962 [0.000] +[kpt 2 6 2] 14.7958 [0.000] 16.0919 [0.000] 16.3819 [0.000] 18.1466 [0.000] 19.8603 [0.000] +[kpt 2 6 3] 20.2539 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 6 0] -12.4084 [2.000] -12.2266 [2.000] -0.9462 [2.000] 0.2947 [2.000] 2.1997 [2.000] -[kpt 3 6 1] 2.2277 [2.000] 2.8651 [2.000] 2.8854 [2.000] 12.1903 [0.000] 15.2196 [0.000] -[kpt 3 6 2] 15.3271 [0.000] 16.2108 [0.000] 16.6340 [0.000] 16.6645 [0.000] 16.8719 [0.000] -[kpt 3 6 3] 17.0663 [0.000] +[kpt 3 6 0] -12.4084 [2.000] -12.2266 [2.000] -0.9462 [2.000] 0.2947 [2.000] 2.1993 [2.000] +[kpt 3 6 1] 2.2273 [2.000] 2.8648 [2.000] 2.8851 [2.000] 12.1901 [0.000] 15.2189 [0.000] +[kpt 3 6 2] 15.3265 [0.000] 16.2106 [0.000] 16.6333 [0.000] 16.6638 [0.000] 16.8711 [0.000] +[kpt 3 6 3] 17.0655 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 6 0] -6.6146 [2.000] -6.5519 [2.000] -5.6930 [2.000] -5.6682 [2.000] -2.9969 [2.000] -[kpt 4 6 1] -2.9375 [2.000] 5.5135 [2.000] 5.9472 [2.000] 7.7403 [0.000] 7.8340 [0.000] -[kpt 4 6 2] 17.7285 [0.000] 17.8174 [0.000] 18.7350 [0.000] 19.4732 [0.000] 19.7051 [0.000] -[kpt 4 6 3] 20.3606 [0.000] +[kpt 4 6 0] -6.6148 [2.000] -6.5520 [2.000] -5.6931 [2.000] -5.6683 [2.000] -2.9970 [2.000] +[kpt 4 6 1] -2.9376 [2.000] 5.5132 [2.000] 5.9469 [2.000] 7.7399 [0.000] 7.8337 [0.000] +[kpt 4 6 2] 17.7280 [0.000] 17.8169 [0.000] 18.7343 [0.000] 19.4723 [0.000] 19.7045 [0.000] +[kpt 4 6 3] 20.3601 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 6 0] -9.5385 [2.000] -9.3907 [2.000] -4.0004 [2.000] -3.9105 [2.000] 0.5849 [2.000] -[kpt 5 6 1] 0.6163 [2.000] 2.4114 [2.000] 3.4128 [2.000] 10.2960 [0.000] 10.9229 [0.000] -[kpt 5 6 2] 14.4104 [0.000] 14.6140 [0.000] 15.8034 [0.000] 19.0147 [0.000] 21.5267 [0.000] -[kpt 5 6 3] 24.2756 [0.000] +[kpt 5 6 0] -9.5386 [2.000] -9.3908 [2.000] -4.0006 [2.000] -3.9107 [2.000] 0.5846 [2.000] +[kpt 5 6 1] 0.6161 [2.000] 2.4112 [2.000] 3.4126 [2.000] 10.2955 [0.000] 10.9224 [0.000] +[kpt 5 6 2] 14.4096 [0.000] 14.6132 [0.000] 15.8031 [0.000] 19.0144 [0.000] 21.5259 [0.000] +[kpt 5 6 3] 23.0909 [0.000] Total charge in supercell = 16.00000000 -Van der Waals correlation energy = 7.761714886e-02 Ha -Van der Waals correlation energy = 7.761714886e-02 Ha +Van der Waals correlation energy = 7.761751400e-02 Ha +Van der Waals correlation energy = 7.761751400e-02 Ha stress total in unit of kbar - 4.105386 -0.000000 -0.000000 - -0.000000 4.105386 -0.000000 - 0.000000 -0.000000 14.490393 - volume and energy per atom = 8.95382791 -156.16481026 eV + 4.078782 -0.000000 -0.000000 + 0.000000 4.078782 -0.000000 + -0.000000 -0.000000 14.503421 + volume and energy per atom = 8.95409579 -156.16481153 eV - Vdd took 0.000073 seconds + Vdd took 0.000075 seconds WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.1 Mb -WriteData: writing took 0.0 seconds, writing speed 88.817 Mbps +WriteData: writing took 0.0 seconds, writing speed 90.816 Mbps WriteRestart: writing took 0.0 seconds @@ -1880,8 +1904,8 @@ WriteRestart: writing took 0.0 seconds @ION Ion Species X Y Z Charge FX FY FZ Movable @ION 1 C 0.3867642 0.6698952 3.1900000 -0.007 0.0000000 0.0000000 0.0000000 1 1 1 @ION 2 C 0.3867642 3.3494759 3.1900000 0.008 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 3 C 0.3867642 0.6698952 9.5700000 -0.008 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 4 C 2.7073492 2.0096856 9.5700000 0.007 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 3 C 0.3867642 0.6698952 9.5700000 -0.009 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 4 C 2.7073492 2.0096856 9.5700000 0.008 0.0000000 0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 @@ -1892,26 +1916,33 @@ WriteRestart: writing took 0.0 seconds max FZ = 0.00000000 Ha/a0 (ion 1) max F[x,y,z] = 0.00000000 Ha/a0 max |F| = 0.00000000 Ha/a0 (ion 1) -[ 3 6 30 46 ] common_prototypes1.h: tolerance = 0.00250000 Ha/a0 +[ 3 6 30 64 ] common_prototypes1.h: tolerance = 0.00250000 Ha/a0 cell forces (Ha/bohr) - 0.0007244 -0.0000000 -0.0000000 - -0.0003622 0.0006273 -0.0000000 - 0.0000000 -0.0000000 0.0009246 + 0.0007197 -0.0000000 -0.0000000 + -0.0003598 0.0006233 -0.0000000 + 0.0000000 -0.0000000 0.0009255 WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.1 Mb -WriteData: writing took 0.0 seconds, writing speed 88.993 Mbps -WriteRestart: writing took 0.0 seconds +WriteData: writing took 0.0 seconds, writing speed 90.335 Mbps +WriteRestart: writing took 0.1 seconds relax: ---------- [rlx: 4/20] ---------- - bfgs: New volume = 242.978137 + bfgs: New volume = 242.984000 + + lattice a0: 4.65451000 0.00000000 0.00000000 + lattice a1: -2.32725500 4.03092390 0.00000000 + lattice a2: 0.00000000 0.00000000 12.95087495 + + New cell volume = 242.984000 + bfgs: step accepted - bfgs: energy error = 1.000629e-04 + bfgs: energy error = 1.003685e-04 bfgs: gradient error = 0.000000e+00 - bfgs: cell grad error = 9.850371e-05 + bfgs: cell grad error = 9.859227e-05 -Van der Waals correlation energy = 7.800007620e-02 Ha +Van der Waals correlation energy = 7.800012089e-02 Ha Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -1919,86 +1950,86 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 5.89205147 eV -@@ EIGENVALUE SUM = -1.432021 Ha -@@ ION_ION = -16.439708 Ha -@@ ELECTROSTATIC = -7.173461 Ha -@@ VXC = -9.285495 Ha -@@ EXC = -7.196160 Ha -@@ TOTAL ENERGY = -22.955854 Ha +FERMI ENERGY = 5.89183531 eV +@@ EIGENVALUE SUM = -1.432072 Ha +@@ ION_ION = -16.439941 Ha +@@ ELECTROSTATIC = -7.173157 Ha +@@ VXC = -9.285415 Ha +@@ EXC = -7.196100 Ha +@@ TOTAL ENERGY = -22.955855 Ha @@ estimated error = **************** Charge density mixing: Pulay WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.2 Mb -WriteData: writing took 0.0 seconds, writing speed 89.816 Mbps -WriteRestart: writing took 0.0 seconds +WriteData: writing took 0.0 seconds, writing speed 91.978 Mbps +WriteRestart: writing took 0.1 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 0 0] -11.7285 [2.000] -11.5630 [2.000] -0.1065 [2.000] 0.3816 [2.000] 0.4063 [2.000] -[kpt 0 0 1] 1.0578 [2.000] 1.4614 [2.000] 1.4784 [2.000] 12.9483 [0.000] 14.8082 [0.000] -[kpt 0 0 2] 15.0499 [0.000] 15.9769 [0.000] 16.1683 [0.000] 16.8046 [0.000] 17.5981 [0.000] -[kpt 0 0 3] 17.6634 [0.000] +[kpt 0 0 0] -11.7284 [2.000] -11.5630 [2.000] -0.1065 [2.000] 0.3814 [2.000] 0.4061 [2.000] +[kpt 0 0 1] 1.0578 [2.000] 1.4612 [2.000] 1.4782 [2.000] 12.9482 [0.000] 14.8075 [0.000] +[kpt 0 0 2] 15.0493 [0.000] 15.9764 [0.000] 16.1677 [0.000] 16.8045 [0.000] 17.5973 [0.000] +[kpt 0 0 3] 17.6626 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 0 0] -8.2380 [2.000] -8.1157 [2.000] -5.3397 [2.000] -5.2487 [2.000] -0.8022 [2.000] -[kpt 1 0 1] -0.7572 [2.000] 3.8062 [2.000] 4.5552 [2.000] 8.7657 [0.000] 9.2639 [0.000] -[kpt 1 0 2] 15.7022 [0.000] 15.9646 [0.000] 17.2248 [0.000] 19.0780 [0.000] 20.1673 [0.000] -[kpt 1 0 3] 21.1224 [0.000] +[kpt 1 0 0] -8.2381 [2.000] -8.1157 [2.000] -5.3397 [2.000] -5.2487 [2.000] -0.8023 [2.000] +[kpt 1 0 1] -0.7573 [2.000] 3.8061 [2.000] 4.5550 [2.000] 8.7654 [0.000] 9.2636 [0.000] +[kpt 1 0 2] 15.7015 [0.000] 15.9639 [0.000] 17.2245 [0.000] 19.0776 [0.000] 20.1669 [0.000] +[kpt 1 0 3] 21.1220 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 0 0] -10.2918 [2.000] -10.1425 [2.000] -2.3770 [2.000] -2.3147 [2.000] -0.0382 [2.000] -[kpt 2 0 1] -0.0009 [2.000] 1.5939 [2.000] 2.6546 [2.000] 11.7335 [0.000] 12.1456 [0.000] -[kpt 2 0 2] 14.6830 [0.000] 16.0575 [0.000] 16.3377 [0.000] 17.9987 [0.000] 19.8274 [0.000] -[kpt 2 0 3] 20.2161 [0.000] +[kpt 2 0 0] -10.2917 [2.000] -10.1425 [2.000] -2.3771 [2.000] -2.3148 [2.000] -0.0384 [2.000] +[kpt 2 0 1] -0.0011 [2.000] 1.5938 [2.000] 2.6545 [2.000] 11.7330 [0.000] 12.1451 [0.000] +[kpt 2 0 2] 14.6828 [0.000] 16.0568 [0.000] 16.3370 [0.000] 17.9985 [0.000] 19.8266 [0.000] +[kpt 2 0 3] 20.2152 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 0 0] -12.4588 [2.000] -12.2850 [2.000] -0.9883 [2.000] 0.2174 [2.000] 2.1551 [2.000] -[kpt 3 0 1] 2.1815 [2.000] 2.8204 [2.000] 2.8394 [2.000] 12.0634 [0.000] 15.1774 [0.000] -[kpt 3 0 2] 15.2854 [0.000] 16.0311 [0.000] 16.5963 [0.000] 16.6253 [0.000] 16.8382 [0.000] -[kpt 3 0 3] 17.0244 [0.000] +[kpt 3 0 0] -12.4587 [2.000] -12.2849 [2.000] -0.9883 [2.000] 0.2175 [2.000] 2.1548 [2.000] +[kpt 3 0 1] 2.1813 [2.000] 2.8201 [2.000] 2.8392 [2.000] 12.0633 [0.000] 15.1769 [0.000] +[kpt 3 0 2] 15.2848 [0.000] 16.0311 [0.000] 16.5957 [0.000] 16.6246 [0.000] 16.8374 [0.000] +[kpt 3 0 3] 17.0236 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 0 0] -6.6624 [2.000] -6.6026 [2.000] -5.7432 [2.000] -5.7194 [2.000] -3.0466 [2.000] -[kpt 4 0 1] -2.9902 [2.000] 5.4720 [2.000] 5.8921 [2.000] 7.6915 [0.000] 7.7792 [0.000] -[kpt 4 0 2] 17.6714 [0.000] 17.7571 [0.000] 18.6868 [0.000] 19.4256 [0.000] 19.6230 [0.000] -[kpt 4 0 3] 20.2695 [0.000] +[kpt 4 0 0] -6.6625 [2.000] -6.6027 [2.000] -5.7433 [2.000] -5.7195 [2.000] -3.0467 [2.000] +[kpt 4 0 1] -2.9902 [2.000] 5.4717 [2.000] 5.8918 [2.000] 7.6912 [0.000] 7.7790 [0.000] +[kpt 4 0 2] 17.6710 [0.000] 17.7567 [0.000] 18.6861 [0.000] 19.4248 [0.000] 19.6225 [0.000] +[kpt 4 0 3] 20.2691 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 0 0] -9.5875 [2.000] -9.4465 [2.000] -4.0478 [2.000] -3.9622 [2.000] 0.5381 [2.000] -[kpt 5 0 1] 0.5678 [2.000] 2.3707 [2.000] 3.3430 [2.000] 10.2575 [0.000] 10.8657 [0.000] -[kpt 5 0 2] 14.3761 [0.000] 14.5691 [0.000] 15.6927 [0.000] 18.8702 [0.000] 21.4624 [0.000] -[kpt 5 0 3] 24.2462 [0.000] +[kpt 5 0 0] -9.5875 [2.000] -9.4464 [2.000] -4.0479 [2.000] -3.9623 [2.000] 0.5379 [2.000] +[kpt 5 0 1] 0.5676 [2.000] 2.3706 [2.000] 3.3429 [2.000] 10.2570 [0.000] 10.8653 [0.000] +[kpt 5 0 2] 14.3754 [0.000] 14.5684 [0.000] 15.6925 [0.000] 18.8699 [0.000] 21.4616 [0.000] +[kpt 5 0 3] 23.0107 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 4/20 scf: 0/20 step time: 0.85 scf time: 0.94 secs RMS[dV]: ******** ] + quench: [md: 4/20 scf: 0/20 step time: 1.02 scf time: 1.13 secs RMS[dV]: ******** ] -Van der Waals correlation energy = 7.790571243e-02 Ha -average potential = -1.16e-16 +Van der Waals correlation energy = 7.790634626e-02 Ha +average potential = -1.11e-16 Davidson converged in 4 steps Davidson converged in 4 steps Davidson converged in 4 steps @@ -2006,20 +2037,20 @@ Davidson converged in 3 steps Davidson converged in 5 steps Davidson converged in 4 steps -FERMI ENERGY = 5.88334383 eV -@@ EIGENVALUE SUM = -1.439701 Ha -@@ ION_ION = -16.439708 Ha -@@ ELECTROSTATIC = -7.165325 Ha -@@ VXC = -9.283068 Ha -@@ EXC = -7.194203 Ha -@@ TOTAL ENERGY = -22.955869 Ha -@@ estimated error = 1.10e-05 Ha +FERMI ENERGY = 5.88319288 eV +@@ EIGENVALUE SUM = -1.439699 Ha +@@ ION_ION = -16.439941 Ha +@@ ELECTROSTATIC = -7.165078 Ha +@@ VXC = -9.283003 Ha +@@ EXC = -7.194155 Ha +@@ TOTAL ENERGY = -22.955870 Ha +@@ estimated error = 1.08e-05 Ha Charge density mixing: Pulay - quench: [md: 4/20 scf: 1/20 step time: 1.57 scf time: 2.50 secs RMS[dV]: 7.32e-04 ] + quench: [md: 4/20 scf: 1/20 step time: 1.74 scf time: 2.88 secs RMS[dV]: 7.26e-04 ] -Van der Waals correlation energy = 7.790484650e-02 Ha -average potential = -3.45e-17 +Van der Waals correlation energy = 7.790509527e-02 Ha +average potential = -1.88e-16 Davidson converged in 4 steps Davidson converged in 3 steps Davidson converged in 4 steps @@ -2027,20 +2058,20 @@ Davidson converged in 4 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 5.88370871 eV -@@ EIGENVALUE SUM = -1.439211 Ha -@@ ION_ION = -16.439708 Ha -@@ ELECTROSTATIC = -7.165846 Ha -@@ VXC = -9.283187 Ha -@@ EXC = -7.194290 Ha +FERMI ENERGY = 5.88351830 eV +@@ EIGENVALUE SUM = -1.439241 Ha +@@ ION_ION = -16.439941 Ha +@@ ELECTROSTATIC = -7.165565 Ha +@@ VXC = -9.283112 Ha +@@ EXC = -7.194234 Ha @@ TOTAL ENERGY = -22.955868 Ha -@@ estimated error = 2.07e-07 Ha +@@ estimated error = 1.98e-07 Ha Charge density mixing: Pulay - quench: [md: 4/20 scf: 2/20 step time: 1.72 scf time: 4.22 secs RMS[dV]: 1.31e-04 ] + quench: [md: 4/20 scf: 2/20 step time: 1.86 scf time: 4.73 secs RMS[dV]: 1.31e-04 ] -Van der Waals correlation energy = 7.789930608e-02 Ha -average potential = -6.91e-17 +Van der Waals correlation energy = 7.789924412e-02 Ha +average potential = 1.09e-16 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -2048,124 +2079,124 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 5.88392658 eV -@@ EIGENVALUE SUM = -1.438856 Ha -@@ ION_ION = -16.439708 Ha -@@ ELECTROSTATIC = -7.166219 Ha -@@ VXC = -9.283241 Ha -@@ EXC = -7.194325 Ha +FERMI ENERGY = 5.88368983 eV +@@ EIGENVALUE SUM = -1.438925 Ha +@@ ION_ION = -16.439941 Ha +@@ ELECTROSTATIC = -7.165896 Ha +@@ VXC = -9.283155 Ha +@@ EXC = -7.194261 Ha @@ TOTAL ENERGY = -22.955868 Ha -@@ estimated error = 5.82e-08 Ha +@@ estimated error = 5.58e-08 Ha Charge density mixing: Pulay - quench: [md: 4/20 scf: 3/20 step time: 1.18 scf time: 5.40 secs RMS[dV]: 1.77e-04 ] + quench: [md: 4/20 scf: 3/20 step time: 1.43 scf time: 6.16 secs RMS[dV]: 1.76e-04 ] -Van der Waals correlation energy = 7.789880124e-02 Ha -average potential = -2.62e-16 -Davidson converged in 2 steps +Van der Waals correlation energy = 7.789878059e-02 Ha +average potential = -9.87e-18 +Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 5.88383297 eV -@@ EIGENVALUE SUM = -1.438923 Ha -@@ ION_ION = -16.439708 Ha -@@ ELECTROSTATIC = -7.166148 Ha -@@ VXC = -9.283219 Ha -@@ EXC = -7.194308 Ha -@@ TOTAL ENERGY = -22.955867 Ha -@@ estimated error = 4.76e-09 Ha +FERMI ENERGY = 5.88360527 eV +@@ EIGENVALUE SUM = -1.438985 Ha +@@ ION_ION = -16.439941 Ha +@@ ELECTROSTATIC = -7.165832 Ha +@@ VXC = -9.283136 Ha +@@ EXC = -7.194245 Ha +@@ TOTAL ENERGY = -22.955868 Ha +@@ estimated error = 3.86e-09 Ha Charge density mixing: Pulay - quench: [md: 4/20 scf: 4/20 step time: 1.44 scf time: 6.84 secs RMS[dV]: 1.16e-05 ] + quench: [md: 4/20 scf: 4/20 step time: 1.52 scf time: 7.68 secs RMS[dV]: 1.07e-05 ] -Van der Waals correlation energy = 7.789858820e-02 Ha -average potential = -6.41e-17 +Van der Waals correlation energy = 7.789861057e-02 Ha +average potential = 1.09e-16 Davidson converged in 3 steps Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 3 steps +Davidson converged in 1 steps Davidson converged in 3 steps +Davidson converged in 2 steps +Davidson converged in 2 steps -FERMI ENERGY = 5.88378655 eV -@@ EIGENVALUE SUM = -1.438963 Ha -@@ ION_ION = -16.439708 Ha -@@ ELECTROSTATIC = -7.166105 Ha -@@ VXC = -9.283207 Ha -@@ EXC = -7.194298 Ha -@@ TOTAL ENERGY = -22.955867 Ha -@@ estimated error = 9.24e-10 Ha +FERMI ENERGY = 5.88356680 eV +@@ EIGENVALUE SUM = -1.439018 Ha +@@ ION_ION = -16.439941 Ha +@@ ELECTROSTATIC = -7.165797 Ha +@@ VXC = -9.283125 Ha +@@ EXC = -7.194236 Ha +@@ TOTAL ENERGY = -22.955868 Ha +@@ estimated error = 7.74e-10 Ha Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 5 0] -11.7402 [2.000] -11.5751 [2.000] -0.1128 [2.000] 0.3675 [2.000] 0.3921 [2.000] -[kpt 0 5 1] 1.0502 [2.000] 1.4470 [2.000] 1.4640 [2.000] 12.9470 [0.000] 14.7981 [0.000] -[kpt 0 5 2] 15.0395 [0.000] 15.9653 [0.000] 16.1558 [0.000] 16.8004 [0.000] 17.5853 [0.000] -[kpt 0 5 3] 17.6505 [0.000] +[kpt 0 5 0] -11.7402 [2.000] -11.5750 [2.000] -0.1128 [2.000] 0.3672 [2.000] 0.3919 [2.000] +[kpt 0 5 1] 1.0502 [2.000] 1.4468 [2.000] 1.4638 [2.000] 12.9469 [0.000] 14.7974 [0.000] +[kpt 0 5 2] 15.0389 [0.000] 15.9647 [0.000] 16.1551 [0.000] 16.8003 [0.000] 17.5845 [0.000] +[kpt 0 5 3] 17.6496 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 5 0] -8.2503 [2.000] -8.1283 [2.000] -5.3525 [2.000] -5.2617 [2.000] -0.8161 [2.000] -[kpt 1 5 1] -0.7713 [2.000] 3.7990 [2.000] 4.5470 [2.000] 8.7579 [0.000] 9.2553 [0.000] -[kpt 1 5 2] 15.6908 [0.000] 15.9529 [0.000] 17.2228 [0.000] 19.0740 [0.000] 20.1633 [0.000] -[kpt 1 5 3] 21.1182 [0.000] +[kpt 1 5 0] -8.2504 [2.000] -8.1283 [2.000] -5.3526 [2.000] -5.2617 [2.000] -0.8163 [2.000] +[kpt 1 5 1] -0.7714 [2.000] 3.7988 [2.000] 4.5468 [2.000] 8.7576 [0.000] 9.2550 [0.000] +[kpt 1 5 2] 15.6901 [0.000] 15.9522 [0.000] 17.2225 [0.000] 19.0736 [0.000] 20.1629 [0.000] +[kpt 1 5 3] 21.1178 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 5 0] -10.3037 [2.000] -10.1547 [2.000] -2.3904 [2.000] -2.3282 [2.000] -0.0523 [2.000] -[kpt 2 5 1] -0.0151 [2.000] 1.5873 [2.000] 2.6466 [2.000] 11.7246 [0.000] 12.1361 [0.000] -[kpt 2 5 2] 14.6813 [0.000] 16.0459 [0.000] 16.3258 [0.000] 17.9948 [0.000] 19.8157 [0.000] -[kpt 2 5 3] 20.2031 [0.000] +[kpt 2 5 0] -10.3037 [2.000] -10.1547 [2.000] -2.3906 [2.000] -2.3284 [2.000] -0.0524 [2.000] +[kpt 2 5 1] -0.0152 [2.000] 1.5872 [2.000] 2.6466 [2.000] 11.7241 [0.000] 12.1356 [0.000] +[kpt 2 5 2] 14.6811 [0.000] 16.0452 [0.000] 16.3251 [0.000] 17.9946 [0.000] 19.8149 [0.000] +[kpt 2 5 3] 20.2023 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 5 0] -12.4704 [2.000] -12.2969 [2.000] -0.9944 [2.000] 0.2099 [2.000] 2.1405 [2.000] -[kpt 3 5 1] 2.1669 [2.000] 2.8055 [2.000] 2.8246 [2.000] 12.0622 [0.000] 15.1651 [0.000] -[kpt 3 5 2] 15.2727 [0.000] 16.0276 [0.000] 16.5830 [0.000] 16.6119 [0.000] 16.8271 [0.000] -[kpt 3 5 3] 17.0131 [0.000] +[kpt 3 5 0] -12.4703 [2.000] -12.2968 [2.000] -0.9944 [2.000] 0.2099 [2.000] 2.1402 [2.000] +[kpt 3 5 1] 2.1666 [2.000] 2.8053 [2.000] 2.8243 [2.000] 12.0621 [0.000] 15.1646 [0.000] +[kpt 3 5 2] 15.2721 [0.000] 16.0276 [0.000] 16.5824 [0.000] 16.6113 [0.000] 16.8264 [0.000] +[kpt 3 5 3] 17.0123 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 5 0] -6.6751 [2.000] -6.6154 [2.000] -5.7561 [2.000] -5.7323 [2.000] -3.0599 [2.000] -[kpt 4 5 1] -3.0036 [2.000] 5.4642 [2.000] 5.8838 [2.000] 7.6831 [0.000] 7.7709 [0.000] -[kpt 4 5 2] 17.6686 [0.000] 17.7533 [0.000] 18.6776 [0.000] 19.4134 [0.000] 19.6177 [0.000] -[kpt 4 5 3] 20.2655 [0.000] +[kpt 4 5 0] -6.6752 [2.000] -6.6155 [2.000] -5.7561 [2.000] -5.7324 [2.000] -3.0599 [2.000] +[kpt 4 5 1] -3.0036 [2.000] 5.4639 [2.000] 5.8836 [2.000] 7.6828 [0.000] 7.7706 [0.000] +[kpt 4 5 2] 17.6682 [0.000] 17.7529 [0.000] 18.6770 [0.000] 19.4126 [0.000] 19.6173 [0.000] +[kpt 4 5 3] 20.2651 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 5 0] -9.5996 [2.000] -9.4588 [2.000] -4.0608 [2.000] -3.9755 [2.000] 0.5237 [2.000] -[kpt 5 5 1] 0.5533 [2.000] 2.3639 [2.000] 3.3349 [2.000] 10.2495 [0.000] 10.8568 [0.000] -[kpt 5 5 2] 14.3649 [0.000] 14.5579 [0.000] 15.6908 [0.000] 18.8662 [0.000] 21.4575 [0.000] -[kpt 5 5 3] 24.2315 [0.000] +[kpt 5 5 0] -9.5996 [2.000] -9.4588 [2.000] -4.0609 [2.000] -3.9756 [2.000] 0.5235 [2.000] +[kpt 5 5 1] 0.5532 [2.000] 2.3638 [2.000] 3.3348 [2.000] 10.2491 [0.000] 10.8564 [0.000] +[kpt 5 5 2] 14.3643 [0.000] 14.5573 [0.000] 15.6906 [0.000] 18.8659 [0.000] 21.4568 [0.000] +[kpt 5 5 3] 23.0049 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 4/20 scf: 5/20 step time: 1.18 scf time: 8.02 secs RMS[dV]: 5.06e-06 ] + quench: [md: 4/20 scf: 5/20 step time: 1.83 scf time: 9.52 secs RMS[dV]: 4.61e-06 ] -Van der Waals correlation energy = 7.789826343e-02 Ha -average potential = 0.00e+00 +Van der Waals correlation energy = 7.789829499e-02 Ha +average potential = 1.95e-16 Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps @@ -2173,101 +2204,101 @@ Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 5.88374361 eV -@@ EIGENVALUE SUM = -1.438995 Ha -@@ ION_ION = -16.439708 Ha -@@ ELECTROSTATIC = -7.166071 Ha -@@ VXC = -9.283194 Ha -@@ EXC = -7.194287 Ha +FERMI ENERGY = 5.88352317 eV +@@ EIGENVALUE SUM = -1.439050 Ha +@@ ION_ION = -16.439941 Ha +@@ ELECTROSTATIC = -7.165763 Ha +@@ VXC = -9.283112 Ha +@@ EXC = -7.194226 Ha @@ TOTAL ENERGY = -22.955868 Ha -@@ estimated error = 1.75e-10 Ha -Van der Waals correlation energy = 7.789838151e-02 Ha +@@ estimated error = 1.80e-10 Ha +Van der Waals correlation energy = 7.789841376e-02 Ha Charge density mixing: Pulay - quench: [md: 4/20 scf: 6/20 step time: 1.41 scf time: 9.43 secs RMS[dV]: 6.71e-06 ] + quench: [md: 4/20 scf: 6/20 step time: 1.89 scf time: 11.41 secs RMS[dV]: 7.15e-06 ] - Convergence criterion reached: Energy variation (4.19e-12) is lower than threshold (1.00e-10) + Convergence criterion reached: Energy variation (4.01e-12) is lower than threshold (1.00e-10) potential convergence has been achieved. stopping ... -[ 4 7 37 56 ] common_prototypes1.h: -final total energy from eig sum = -22.95586750 Ha +[ 4 7 37 76 ] common_prototypes1.h: +final total energy from eig sum = -22.95586773 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 7 0] -11.7403 [2.000] -11.5751 [2.000] -0.1128 [2.000] 0.3674 [2.000] 0.3921 [2.000] -[kpt 0 7 1] 1.0501 [2.000] 1.4470 [2.000] 1.4639 [2.000] 12.9470 [0.000] 14.7980 [0.000] -[kpt 0 7 2] 15.0394 [0.000] 15.9652 [0.000] 16.1557 [0.000] 16.8004 [0.000] 17.5853 [0.000] -[kpt 0 7 3] 17.6504 [0.000] +[kpt 0 7 0] -11.7402 [2.000] -11.5750 [2.000] -0.1129 [2.000] 0.3672 [2.000] 0.3919 [2.000] +[kpt 0 7 1] 1.0501 [2.000] 1.4468 [2.000] 1.4637 [2.000] 12.9469 [0.000] 14.7974 [0.000] +[kpt 0 7 2] 15.0388 [0.000] 15.9647 [0.000] 16.1551 [0.000] 16.8003 [0.000] 17.5844 [0.000] +[kpt 0 7 3] 17.6496 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 7 0] -8.2504 [2.000] -8.1283 [2.000] -5.3526 [2.000] -5.2617 [2.000] -0.8162 [2.000] -[kpt 1 7 1] -0.7713 [2.000] 3.7990 [2.000] 4.5469 [2.000] 8.7579 [0.000] 9.2552 [0.000] -[kpt 1 7 2] 15.6908 [0.000] 15.9529 [0.000] 17.2228 [0.000] 19.0740 [0.000] 20.1633 [0.000] -[kpt 1 7 3] 21.1182 [0.000] +[kpt 1 7 0] -8.2504 [2.000] -8.1283 [2.000] -5.3527 [2.000] -5.2618 [2.000] -0.8163 [2.000] +[kpt 1 7 1] -0.7714 [2.000] 3.7988 [2.000] 4.5468 [2.000] 8.7576 [0.000] 9.2549 [0.000] +[kpt 1 7 2] 15.6901 [0.000] 15.9522 [0.000] 17.2225 [0.000] 19.0736 [0.000] 20.1629 [0.000] +[kpt 1 7 3] 21.1178 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 7 0] -10.3038 [2.000] -10.1548 [2.000] -2.3905 [2.000] -2.3283 [2.000] -0.0524 [2.000] -[kpt 2 7 1] -0.0151 [2.000] 1.5873 [2.000] 2.6466 [2.000] 11.7246 [0.000] 12.1360 [0.000] -[kpt 2 7 2] 14.6813 [0.000] 16.0458 [0.000] 16.3258 [0.000] 17.9947 [0.000] 19.8157 [0.000] -[kpt 2 7 3] 20.2031 [0.000] +[kpt 2 7 0] -10.3038 [2.000] -10.1548 [2.000] -2.3907 [2.000] -2.3285 [2.000] -0.0525 [2.000] +[kpt 2 7 1] -0.0153 [2.000] 1.5872 [2.000] 2.6466 [2.000] 11.7241 [0.000] 12.1356 [0.000] +[kpt 2 7 2] 14.6811 [0.000] 16.0451 [0.000] 16.3251 [0.000] 17.9946 [0.000] 19.8148 [0.000] +[kpt 2 7 3] 20.2022 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 7 0] -12.4705 [2.000] -12.2970 [2.000] -0.9945 [2.000] 0.2099 [2.000] 2.1404 [2.000] -[kpt 3 7 1] 2.1668 [2.000] 2.8055 [2.000] 2.8245 [2.000] 12.0622 [0.000] 15.1651 [0.000] -[kpt 3 7 2] 15.2727 [0.000] 16.0276 [0.000] 16.5830 [0.000] 16.6118 [0.000] 16.8270 [0.000] -[kpt 3 7 3] 17.0130 [0.000] +[kpt 3 7 0] -12.4704 [2.000] -12.2969 [2.000] -0.9945 [2.000] 0.2099 [2.000] 2.1402 [2.000] +[kpt 3 7 1] 2.1666 [2.000] 2.8052 [2.000] 2.8242 [2.000] 12.0621 [0.000] 15.1645 [0.000] +[kpt 3 7 2] 15.2721 [0.000] 16.0275 [0.000] 16.5823 [0.000] 16.6112 [0.000] 16.8263 [0.000] +[kpt 3 7 3] 17.0123 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 7 0] -6.6751 [2.000] -6.6155 [2.000] -5.7561 [2.000] -5.7324 [2.000] -3.0600 [2.000] -[kpt 4 7 1] -3.0036 [2.000] 5.4641 [2.000] 5.8837 [2.000] 7.6830 [0.000] 7.7708 [0.000] -[kpt 4 7 2] 17.6686 [0.000] 17.7533 [0.000] 18.6776 [0.000] 19.4134 [0.000] 19.6177 [0.000] -[kpt 4 7 3] 20.2655 [0.000] +[kpt 4 7 0] -6.6752 [2.000] -6.6156 [2.000] -5.7562 [2.000] -5.7324 [2.000] -3.0600 [2.000] +[kpt 4 7 1] -3.0036 [2.000] 5.4639 [2.000] 5.8835 [2.000] 7.6827 [0.000] 7.7705 [0.000] +[kpt 4 7 2] 17.6682 [0.000] 17.7529 [0.000] 18.6769 [0.000] 19.4126 [0.000] 19.6172 [0.000] +[kpt 4 7 3] 20.2651 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 7 0] -9.5997 [2.000] -9.4588 [2.000] -4.0609 [2.000] -3.9755 [2.000] 0.5236 [2.000] -[kpt 5 7 1] 0.5532 [2.000] 2.3639 [2.000] 3.3349 [2.000] 10.2494 [0.000] 10.8567 [0.000] -[kpt 5 7 2] 14.3649 [0.000] 14.5579 [0.000] 15.6908 [0.000] 18.8661 [0.000] 21.4574 [0.000] -[kpt 5 7 3] 24.2315 [0.000] +[kpt 5 7 0] -9.5997 [2.000] -9.4588 [2.000] -4.0610 [2.000] -3.9756 [2.000] 0.5235 [2.000] +[kpt 5 7 1] 0.5531 [2.000] 2.3638 [2.000] 3.3348 [2.000] 10.2490 [0.000] 10.8563 [0.000] +[kpt 5 7 2] 14.3642 [0.000] 14.5572 [0.000] 15.6906 [0.000] 18.8659 [0.000] 21.4568 [0.000] +[kpt 5 7 3] 23.0048 [0.000] Total charge in supercell = 16.00000000 -Van der Waals correlation energy = 7.789840420e-02 Ha -Van der Waals correlation energy = 7.789840420e-02 Ha +Van der Waals correlation energy = 7.789843431e-02 Ha +Van der Waals correlation energy = 7.789843431e-02 Ha stress total in unit of kbar - 8.014425 0.000000 -0.000000 - 0.000000 8.014425 -0.000000 - 0.000000 0.000000 12.131087 - volume and energy per atom = 9.00141127 -156.16523427 eV + 8.005738 0.000000 0.000000 + 0.000000 8.005738 0.000000 + -0.000000 -0.000000 12.156767 + volume and energy per atom = 9.00162848 -156.16523581 eV - Vdd took 0.000076 seconds + Vdd took 0.000091 seconds WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.1 Mb -WriteData: writing took 0.0 seconds, writing speed 88.697 Mbps +WriteData: writing took 0.0 seconds, writing speed 91.067 Mbps WriteRestart: writing took 0.0 seconds @@ -2279,7 +2310,7 @@ WriteRestart: writing took 0.0 seconds @ION 1 C 0.3867642 0.6698952 3.1900000 -0.007 0.0000000 0.0000000 0.0000000 1 1 1 @ION 2 C 0.3867642 3.3494759 3.1900000 0.008 0.0000000 0.0000000 0.0000000 1 1 1 @ION 3 C 0.3867642 0.6698952 9.5700000 -0.008 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 4 C 2.7073492 2.0096856 9.5700000 0.006 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 4 C 2.7073492 2.0096856 9.5700000 0.007 0.0000000 0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 @@ -2290,26 +2321,33 @@ WriteRestart: writing took 0.0 seconds max FZ = 0.00000000 Ha/a0 (ion 1) max F[x,y,z] = 0.00000000 Ha/a0 max |F| = 0.00000000 Ha/a0 (ion 1) -[ 4 7 37 56 ] common_prototypes1.h: tolerance = 0.00250000 Ha/a0 +[ 4 7 37 77 ] common_prototypes1.h: tolerance = 0.00250000 Ha/a0 cell forces (Ha/bohr) - 0.0014220 -0.0000000 -0.0000000 - -0.0007110 0.0012315 -0.0000000 - 0.0000000 0.0000000 0.0007736 + 0.0014205 0.0000000 0.0000000 + -0.0007103 0.0012302 0.0000000 + -0.0000000 -0.0000000 0.0007752 WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.1 Mb -WriteData: writing took 0.0 seconds, writing speed 89.108 Mbps +WriteData: writing took 0.0 seconds, writing speed 92.216 Mbps WriteRestart: writing took 0.0 seconds relax: ---------- [rlx: 5/20] ---------- - bfgs: New volume = 245.100522 + bfgs: New volume = 245.104524 + + lattice a0: 4.65421453 0.00000000 0.00000000 + lattice a1: -2.32710726 4.03066801 0.00000000 + lattice a2: 0.00000000 0.00000000 13.06555616 + + New cell volume = 245.104524 + bfgs: step accepted - bfgs: energy error = 1.246549e-04 + bfgs: energy error = 1.247364e-04 bfgs: gradient error = 0.000000e+00 - bfgs: cell grad error = 8.246547e-05 + bfgs: cell grad error = 8.264004e-05 -Van der Waals correlation energy = 7.844650046e-02 Ha +Van der Waals correlation energy = 7.844601857e-02 Ha Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -2317,27 +2355,27 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 5.79175760 eV -@@ EIGENVALUE SUM = -1.487907 Ha -@@ ION_ION = -16.234156 Ha -@@ ELECTROSTATIC = -7.323113 Ha -@@ VXC = -9.285179 Ha -@@ EXC = -7.195941 Ha +FERMI ENERGY = 5.79161921 eV +@@ EIGENVALUE SUM = -1.487920 Ha +@@ ION_ION = -16.234588 Ha +@@ ELECTROSTATIC = -7.322648 Ha +@@ VXC = -9.285094 Ha +@@ EXC = -7.195877 Ha @@ TOTAL ENERGY = -22.955939 Ha @@ estimated error = **************** Charge density mixing: Pulay WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.2 Mb -WriteData: writing took 0.0 seconds, writing speed 89.310 Mbps +WriteData: writing took 0.0 seconds, writing speed 92.742 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 0 0] -11.8182 [2.000] -11.6639 [2.000] -0.1782 [2.000] 0.2879 [2.000] 0.3107 [2.000] -[kpt 0 0 1] 0.9347 [2.000] 1.3671 [2.000] 1.3827 [2.000] 12.7656 [0.000] 14.7251 [0.000] -[kpt 0 0 2] 14.9527 [0.000] 15.8696 [0.000] 16.0706 [0.000] 16.5553 [0.000] 17.5084 [0.000] -[kpt 0 0 3] 17.5692 [0.000] +[kpt 0 0 0] -11.8181 [2.000] -11.6638 [2.000] -0.1782 [2.000] 0.2878 [2.000] 0.3105 [2.000] +[kpt 0 0 1] 0.9348 [2.000] 1.3670 [2.000] 1.3826 [2.000] 12.7657 [0.000] 14.7245 [0.000] +[kpt 0 0 2] 14.9522 [0.000] 15.8692 [0.000] 16.0700 [0.000] 16.5554 [0.000] 17.5076 [0.000] +[kpt 0 0 3] 17.5685 [0.000] @@ -2345,58 +2383,58 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 [kpt 1 0 0] -8.3287 [2.000] -8.2150 [2.000] -5.4314 [2.000] -5.3470 [2.000] -0.8956 [2.000] -[kpt 1 0 1] -0.8541 [2.000] 3.7298 [2.000] 4.4441 [2.000] 8.6817 [0.000] 9.1581 [0.000] -[kpt 1 0 2] 15.6182 [0.000] 15.8650 [0.000] 17.0705 [0.000] 18.9270 [0.000] 20.0272 [0.000] -[kpt 1 0 3] 20.9736 [0.000] +[kpt 1 0 1] -0.8542 [2.000] 3.7297 [2.000] 4.4441 [2.000] 8.6814 [0.000] 9.1578 [0.000] +[kpt 1 0 2] 15.6175 [0.000] 15.8643 [0.000] 17.0704 [0.000] 18.9268 [0.000] 20.0269 [0.000] +[kpt 1 0 3] 20.9734 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 0 0] -10.3818 [2.000] -10.2428 [2.000] -2.4694 [2.000] -2.4118 [2.000] -0.1319 [2.000] -[kpt 2 0 1] -0.0975 [2.000] 1.5213 [2.000] 2.5343 [2.000] 11.6522 [0.000] 12.0433 [0.000] -[kpt 2 0 2] 14.5117 [0.000] 15.9696 [0.000] 16.2358 [0.000] 17.7699 [0.000] 19.7388 [0.000] -[kpt 2 0 3] 20.1168 [0.000] +[kpt 2 0 0] -10.3817 [2.000] -10.2427 [2.000] -2.4695 [2.000] -2.4119 [2.000] -0.1319 [2.000] +[kpt 2 0 1] -0.0975 [2.000] 1.5213 [2.000] 2.5344 [2.000] 11.6518 [0.000] 12.0429 [0.000] +[kpt 2 0 2] 14.5117 [0.000] 15.9690 [0.000] 16.2352 [0.000] 17.7699 [0.000] 19.7380 [0.000] +[kpt 2 0 3] 20.1160 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 0 0] -12.5483 [2.000] -12.3862 [2.000] -1.0597 [2.000] 0.0932 [2.000] 2.0615 [2.000] -[kpt 3 0 1] 2.0857 [2.000] 2.7264 [2.000] 2.7438 [2.000] 11.8760 [0.000] 15.0797 [0.000] -[kpt 3 0 2] 15.1898 [0.000] 15.7636 [0.000] 16.5047 [0.000] 16.5314 [0.000] 16.7524 [0.000] -[kpt 3 0 3] 16.9267 [0.000] +[kpt 3 0 0] -12.5481 [2.000] -12.3860 [2.000] -1.0596 [2.000] 0.0933 [2.000] 2.0613 [2.000] +[kpt 3 0 1] 2.0855 [2.000] 2.7262 [2.000] 2.7436 [2.000] 11.8762 [0.000] 15.0792 [0.000] +[kpt 3 0 2] 15.1892 [0.000] 15.7638 [0.000] 16.5041 [0.000] 16.5308 [0.000] 16.7517 [0.000] +[kpt 3 0 3] 16.9260 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 0 0] -6.7546 [2.000] -6.6992 [2.000] -5.8377 [2.000] -5.8155 [2.000] -3.1399 [2.000] -[kpt 4 0 1] -3.0876 [2.000] 5.3922 [2.000] 5.7918 [2.000] 7.5988 [0.000] 7.6784 [0.000] -[kpt 4 0 2] 17.5737 [0.000] 17.6519 [0.000] 18.5863 [0.000] 19.3163 [0.000] 19.4841 [0.000] -[kpt 4 0 3] 20.1196 [0.000] +[kpt 4 0 0] -6.7547 [2.000] -6.6993 [2.000] -5.8377 [2.000] -5.8155 [2.000] -3.1398 [2.000] +[kpt 4 0 1] -3.0875 [2.000] 5.3920 [2.000] 5.7916 [2.000] 7.5986 [0.000] 7.6783 [0.000] +[kpt 4 0 2] 17.5734 [0.000] 17.6516 [0.000] 18.5857 [0.000] 19.3156 [0.000] 19.4838 [0.000] +[kpt 4 0 3] 20.1194 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 0 0] -9.6778 [2.000] -9.5465 [2.000] -4.1395 [2.000] -4.0603 [2.000] 0.4442 [2.000] -[kpt 5 0 1] 0.4714 [2.000] 2.2972 [2.000] 3.2253 [2.000] 10.1781 [0.000] 10.7576 [0.000] -[kpt 5 0 2] 14.2903 [0.000] 14.4685 [0.000] 15.5235 [0.000] 18.6454 [0.000] 21.3472 [0.000] -[kpt 5 0 3] 24.1555 [0.000] +[kpt 5 0 0] -9.6777 [2.000] -9.5464 [2.000] -4.1396 [2.000] -4.0603 [2.000] 0.4441 [2.000] +[kpt 5 0 1] 0.4713 [2.000] 2.2971 [2.000] 3.2253 [2.000] 10.1776 [0.000] 10.7573 [0.000] +[kpt 5 0 2] 14.2896 [0.000] 14.4679 [0.000] 15.5234 [0.000] 18.6453 [0.000] 21.3466 [0.000] +[kpt 5 0 3] 22.8694 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 5/20 scf: 0/20 step time: 1.13 scf time: 1.22 secs RMS[dV]: ******** ] + quench: [md: 5/20 scf: 0/20 step time: 1.76 scf time: 1.86 secs RMS[dV]: ******** ] -Van der Waals correlation energy = 7.834348173e-02 Ha -average potential = 4.02e-16 +Van der Waals correlation energy = 7.834330185e-02 Ha +average potential = -2.02e-16 Davidson converged in 4 steps Davidson converged in 4 steps Davidson converged in 4 steps @@ -2404,20 +2442,20 @@ Davidson converged in 3 steps Davidson converged in 5 steps Davidson converged in 4 steps -FERMI ENERGY = 5.78223681 eV -@@ EIGENVALUE SUM = -1.496214 Ha -@@ ION_ION = -16.234156 Ha -@@ ELECTROSTATIC = -7.314376 Ha -@@ VXC = -9.282631 Ha -@@ EXC = -7.193833 Ha +FERMI ENERGY = 5.78214315 eV +@@ EIGENVALUE SUM = -1.496184 Ha +@@ ION_ION = -16.234588 Ha +@@ ELECTROSTATIC = -7.313957 Ha +@@ VXC = -9.282557 Ha +@@ EXC = -7.193778 Ha @@ TOTAL ENERGY = -22.955949 Ha -@@ estimated error = 1.24e-05 Ha +@@ estimated error = 1.23e-05 Ha Charge density mixing: Pulay - quench: [md: 5/20 scf: 1/20 step time: 1.56 scf time: 2.79 secs RMS[dV]: 1.08e-03 ] + quench: [md: 5/20 scf: 1/20 step time: 1.95 scf time: 3.81 secs RMS[dV]: 1.08e-03 ] -Van der Waals correlation energy = 7.833650905e-02 Ha -average potential = 1.83e-16 +Van der Waals correlation energy = 7.833616641e-02 Ha +average potential = 2.47e-17 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 4 steps @@ -2425,20 +2463,20 @@ Davidson converged in 3 steps Davidson converged in 4 steps Davidson converged in 4 steps -FERMI ENERGY = 5.78222837 eV -@@ EIGENVALUE SUM = -1.496024 Ha -@@ ION_ION = -16.234156 Ha -@@ ELECTROSTATIC = -7.314591 Ha -@@ VXC = -9.282687 Ha -@@ EXC = -7.193860 Ha -@@ TOTAL ENERGY = -22.955944 Ha -@@ estimated error = 2.68e-07 Ha +FERMI ENERGY = 5.78211599 eV +@@ EIGENVALUE SUM = -1.496015 Ha +@@ ION_ION = -16.234588 Ha +@@ ELECTROSTATIC = -7.314150 Ha +@@ VXC = -9.282608 Ha +@@ EXC = -7.193800 Ha +@@ TOTAL ENERGY = -22.955945 Ha +@@ estimated error = 2.64e-07 Ha Charge density mixing: Pulay - quench: [md: 5/20 scf: 2/20 step time: 1.43 scf time: 4.22 secs RMS[dV]: 2.49e-04 ] + quench: [md: 5/20 scf: 2/20 step time: 2.08 scf time: 5.89 secs RMS[dV]: 2.49e-04 ] -Van der Waals correlation energy = 7.832345018e-02 Ha -average potential = -8.88e-17 +Van der Waals correlation energy = 7.832290438e-02 Ha +average potential = -1.09e-16 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -2446,41 +2484,41 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 5.78194424 eV -@@ EIGENVALUE SUM = -1.496120 Ha -@@ ION_ION = -16.234156 Ha -@@ ELECTROSTATIC = -7.314489 Ha -@@ VXC = -9.282629 Ha -@@ EXC = -7.193806 Ha +FERMI ENERGY = 5.78180317 eV +@@ EIGENVALUE SUM = -1.496129 Ha +@@ ION_ION = -16.234588 Ha +@@ ELECTROSTATIC = -7.314028 Ha +@@ VXC = -9.282544 Ha +@@ EXC = -7.193742 Ha @@ TOTAL ENERGY = -22.955943 Ha -@@ estimated error = 7.71e-08 Ha +@@ estimated error = 7.59e-08 Ha Charge density mixing: Pulay - quench: [md: 5/20 scf: 3/20 step time: 1.10 scf time: 5.31 secs RMS[dV]: 2.75e-04 ] + quench: [md: 5/20 scf: 3/20 step time: 1.24 scf time: 7.13 secs RMS[dV]: 2.75e-04 ] -Van der Waals correlation energy = 7.832285925e-02 Ha -average potential = 1.48e-16 -Davidson converged in 3 steps +Van der Waals correlation energy = 7.832250737e-02 Ha +average potential = -3.77e-16 +Davidson converged in 4 steps Davidson converged in 4 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 4 steps -Davidson converged in 3 steps +Davidson converged in 4 steps -FERMI ENERGY = 5.78189259 eV -@@ EIGENVALUE SUM = -1.496140 Ha -@@ ION_ION = -16.234156 Ha -@@ ELECTROSTATIC = -7.314468 Ha -@@ VXC = -9.282619 Ha -@@ EXC = -7.193798 Ha +FERMI ENERGY = 5.78176065 eV +@@ EIGENVALUE SUM = -1.496145 Ha +@@ ION_ION = -16.234588 Ha +@@ ELECTROSTATIC = -7.314011 Ha +@@ VXC = -9.282536 Ha +@@ EXC = -7.193736 Ha @@ TOTAL ENERGY = -22.955943 Ha -@@ estimated error = 2.49e-09 Ha +@@ estimated error = 1.87e-09 Ha Charge density mixing: Pulay - quench: [md: 5/20 scf: 4/20 step time: 1.45 scf time: 6.76 secs RMS[dV]: 2.01e-05 ] + quench: [md: 5/20 scf: 4/20 step time: 2.15 scf time: 9.28 secs RMS[dV]: 1.76e-05 ] -Van der Waals correlation energy = 7.832288188e-02 Ha -average potential = 2.64e-16 +Van der Waals correlation energy = 7.832253691e-02 Ha +average potential = 1.13e-16 Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 3 steps @@ -2488,163 +2526,163 @@ Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 5.78188347 eV -@@ EIGENVALUE SUM = -1.496141 Ha -@@ ION_ION = -16.234156 Ha -@@ ELECTROSTATIC = -7.314466 Ha -@@ VXC = -9.282616 Ha -@@ EXC = -7.193795 Ha +FERMI ENERGY = 5.78175473 eV +@@ EIGENVALUE SUM = -1.496145 Ha +@@ ION_ION = -16.234588 Ha +@@ ELECTROSTATIC = -7.314011 Ha +@@ VXC = -9.282534 Ha +@@ EXC = -7.193733 Ha @@ TOTAL ENERGY = -22.955943 Ha -@@ estimated error = 1.62e-10 Ha -Van der Waals correlation energy = 7.832273740e-02 Ha +@@ estimated error = 1.31e-10 Ha +Van der Waals correlation energy = 7.832240702e-02 Ha Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 5 0] -11.8321 [2.000] -11.6781 [2.000] -0.1865 [2.000] 0.2714 [2.000] 0.2941 [2.000] -[kpt 0 5 1] 0.9255 [2.000] 1.3503 [2.000] 1.3658 [2.000] 12.7596 [0.000] 14.7127 [0.000] -[kpt 0 5 2] 14.9402 [0.000] 15.8558 [0.000] 16.0557 [0.000] 16.5460 [0.000] 17.4931 [0.000] -[kpt 0 5 3] 17.5539 [0.000] +[kpt 0 5 0] -11.8320 [2.000] -11.6779 [2.000] -0.1865 [2.000] 0.2712 [2.000] 0.2939 [2.000] +[kpt 0 5 1] 0.9256 [2.000] 1.3502 [2.000] 1.3657 [2.000] 12.7597 [0.000] 14.7122 [0.000] +[kpt 0 5 2] 14.9397 [0.000] 15.8554 [0.000] 16.0551 [0.000] 16.5461 [0.000] 17.4924 [0.000] +[kpt 0 5 3] 17.5531 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 5 0] -8.3433 [2.000] -8.2298 [2.000] -5.4466 [2.000] -5.3623 [2.000] -0.9119 [2.000] -[kpt 1 5 1] -0.8706 [2.000] 3.7207 [2.000] 4.4343 [2.000] 8.6718 [0.000] 9.1475 [0.000] -[kpt 1 5 2] 15.6045 [0.000] 15.8511 [0.000] 17.0641 [0.000] 18.9195 [0.000] 20.0192 [0.000] -[kpt 1 5 3] 20.9660 [0.000] +[kpt 1 5 0] -8.3432 [2.000] -8.2297 [2.000] -5.4466 [2.000] -5.3623 [2.000] -0.9120 [2.000] +[kpt 1 5 1] -0.8706 [2.000] 3.7206 [2.000] 4.4343 [2.000] 8.6716 [0.000] 9.1473 [0.000] +[kpt 1 5 2] 15.6038 [0.000] 15.8505 [0.000] 17.0640 [0.000] 18.9193 [0.000] 20.0189 [0.000] +[kpt 1 5 3] 20.9657 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 5 0] -10.3960 [2.000] -10.2572 [2.000] -2.4853 [2.000] -2.4277 [2.000] -0.1483 [2.000] -[kpt 2 5 1] -0.1141 [2.000] 1.5127 [2.000] 2.5249 [2.000] 11.6412 [0.000] 12.0318 [0.000] -[kpt 2 5 2] 14.5055 [0.000] 15.9557 [0.000] 16.2215 [0.000] 17.7612 [0.000] 19.7244 [0.000] -[kpt 2 5 3] 20.1014 [0.000] +[kpt 2 5 0] -10.3959 [2.000] -10.2571 [2.000] -2.4853 [2.000] -2.4278 [2.000] -0.1484 [2.000] +[kpt 2 5 1] -0.1141 [2.000] 1.5127 [2.000] 2.5249 [2.000] 11.6408 [0.000] 12.0314 [0.000] +[kpt 2 5 2] 14.5055 [0.000] 15.9551 [0.000] 16.2209 [0.000] 17.7613 [0.000] 19.7236 [0.000] +[kpt 2 5 3] 20.1006 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 5 0] -12.5621 [2.000] -12.4002 [2.000] -1.0679 [2.000] 0.0841 [2.000] 2.0444 [2.000] -[kpt 3 5 1] 2.0687 [2.000] 2.7091 [2.000] 2.7264 [2.000] 11.8701 [0.000] 15.0651 [0.000] -[kpt 3 5 2] 15.1747 [0.000] 15.7550 [0.000] 16.4889 [0.000] 16.5156 [0.000] 16.7390 [0.000] -[kpt 3 5 3] 16.9132 [0.000] +[kpt 3 5 0] -12.5619 [2.000] -12.4000 [2.000] -1.0678 [2.000] 0.0842 [2.000] 2.0442 [2.000] +[kpt 3 5 1] 2.0685 [2.000] 2.7089 [2.000] 2.7263 [2.000] 11.8702 [0.000] 15.0646 [0.000] +[kpt 3 5 2] 15.1742 [0.000] 15.7552 [0.000] 16.4884 [0.000] 16.5150 [0.000] 16.7383 [0.000] +[kpt 3 5 3] 16.9125 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 5 0] -6.7697 [2.000] -6.7143 [2.000] -5.8529 [2.000] -5.8307 [2.000] -3.1555 [2.000] -[kpt 4 5 1] -3.1033 [2.000] 5.3825 [2.000] 5.7819 [2.000] 7.5884 [0.000] 7.6682 [0.000] -[kpt 4 5 2] 17.5684 [0.000] 17.6456 [0.000] 18.5735 [0.000] 19.3016 [0.000] 19.4750 [0.000] -[kpt 4 5 3] 20.1127 [0.000] +[kpt 4 5 0] -6.7697 [2.000] -6.7144 [2.000] -5.8528 [2.000] -5.8307 [2.000] -3.1554 [2.000] +[kpt 4 5 1] -3.1033 [2.000] 5.3824 [2.000] 5.7818 [2.000] 7.5882 [0.000] 7.6680 [0.000] +[kpt 4 5 2] 17.5681 [0.000] 17.6453 [0.000] 18.5729 [0.000] 19.3009 [0.000] 19.4747 [0.000] +[kpt 4 5 3] 20.1124 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 5 0] -9.6921 [2.000] -9.5610 [2.000] -4.1550 [2.000] -4.0759 [2.000] 0.4273 [2.000] -[kpt 5 5 1] 0.4545 [2.000] 2.2883 [2.000] 3.2157 [2.000] 10.1679 [0.000] 10.7467 [0.000] -[kpt 5 5 2] 14.2768 [0.000] 14.4552 [0.000] 15.5170 [0.000] 18.6368 [0.000] 21.3386 [0.000] -[kpt 5 5 3] 24.1381 [0.000] +[kpt 5 5 0] -9.6920 [2.000] -9.5609 [2.000] -4.1550 [2.000] -4.0759 [2.000] 0.4273 [2.000] +[kpt 5 5 1] 0.4544 [2.000] 2.2883 [2.000] 3.2157 [2.000] 10.1676 [0.000] 10.7464 [0.000] +[kpt 5 5 2] 14.2762 [0.000] 14.4546 [0.000] 15.5169 [0.000] 18.6368 [0.000] 21.3380 [0.000] +[kpt 5 5 3] 22.8601 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 5/20 scf: 5/20 step time: 1.27 scf time: 8.03 secs RMS[dV]: 7.48e-06 ] + quench: [md: 5/20 scf: 5/20 step time: 1.73 scf time: 11.01 secs RMS[dV]: 8.31e-06 ] - Convergence criterion reached: Energy variation (3.12e-11) is lower than threshold (1.00e-10) + Convergence criterion reached: Energy variation (2.86e-11) is lower than threshold (1.00e-10) potential convergence has been achieved. stopping ... -[ 5 6 43 65 ] common_prototypes1.h: -final total energy from eig sum = -22.95594263 Ha +[ 5 6 43 88 ] common_prototypes1.h: +final total energy from eig sum = -22.95594284 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 6 0] -11.8321 [2.000] -11.6781 [2.000] -0.1865 [2.000] 0.2714 [2.000] 0.2941 [2.000] -[kpt 0 6 1] 0.9255 [2.000] 1.3503 [2.000] 1.3658 [2.000] 12.7596 [0.000] 14.7127 [0.000] -[kpt 0 6 2] 14.9402 [0.000] 15.8558 [0.000] 16.0557 [0.000] 16.5460 [0.000] 17.4931 [0.000] -[kpt 0 6 3] 17.5539 [0.000] +[kpt 0 6 0] -11.8320 [2.000] -11.6779 [2.000] -0.1865 [2.000] 0.2712 [2.000] 0.2939 [2.000] +[kpt 0 6 1] 0.9256 [2.000] 1.3502 [2.000] 1.3657 [2.000] 12.7597 [0.000] 14.7122 [0.000] +[kpt 0 6 2] 14.9397 [0.000] 15.8554 [0.000] 16.0551 [0.000] 16.5461 [0.000] 17.4924 [0.000] +[kpt 0 6 3] 17.5531 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 6 0] -8.3433 [2.000] -8.2298 [2.000] -5.4466 [2.000] -5.3623 [2.000] -0.9119 [2.000] -[kpt 1 6 1] -0.8706 [2.000] 3.7207 [2.000] 4.4343 [2.000] 8.6718 [0.000] 9.1475 [0.000] -[kpt 1 6 2] 15.6045 [0.000] 15.8511 [0.000] 17.0641 [0.000] 18.9195 [0.000] 20.0192 [0.000] -[kpt 1 6 3] 20.9660 [0.000] +[kpt 1 6 0] -8.3432 [2.000] -8.2297 [2.000] -5.4466 [2.000] -5.3623 [2.000] -0.9120 [2.000] +[kpt 1 6 1] -0.8706 [2.000] 3.7206 [2.000] 4.4343 [2.000] 8.6716 [0.000] 9.1473 [0.000] +[kpt 1 6 2] 15.6038 [0.000] 15.8505 [0.000] 17.0640 [0.000] 18.9193 [0.000] 20.0189 [0.000] +[kpt 1 6 3] 20.9657 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 6 0] -10.3960 [2.000] -10.2572 [2.000] -2.4853 [2.000] -2.4277 [2.000] -0.1483 [2.000] -[kpt 2 6 1] -0.1141 [2.000] 1.5127 [2.000] 2.5249 [2.000] 11.6412 [0.000] 12.0318 [0.000] -[kpt 2 6 2] 14.5055 [0.000] 15.9557 [0.000] 16.2215 [0.000] 17.7612 [0.000] 19.7244 [0.000] -[kpt 2 6 3] 20.1014 [0.000] +[kpt 2 6 0] -10.3959 [2.000] -10.2571 [2.000] -2.4853 [2.000] -2.4278 [2.000] -0.1484 [2.000] +[kpt 2 6 1] -0.1141 [2.000] 1.5127 [2.000] 2.5249 [2.000] 11.6408 [0.000] 12.0314 [0.000] +[kpt 2 6 2] 14.5055 [0.000] 15.9551 [0.000] 16.2209 [0.000] 17.7613 [0.000] 19.7236 [0.000] +[kpt 2 6 3] 20.1006 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 6 0] -12.5621 [2.000] -12.4002 [2.000] -1.0679 [2.000] 0.0841 [2.000] 2.0444 [2.000] -[kpt 3 6 1] 2.0687 [2.000] 2.7091 [2.000] 2.7264 [2.000] 11.8701 [0.000] 15.0651 [0.000] -[kpt 3 6 2] 15.1747 [0.000] 15.7550 [0.000] 16.4889 [0.000] 16.5156 [0.000] 16.7390 [0.000] -[kpt 3 6 3] 16.9132 [0.000] +[kpt 3 6 0] -12.5619 [2.000] -12.4000 [2.000] -1.0678 [2.000] 0.0842 [2.000] 2.0442 [2.000] +[kpt 3 6 1] 2.0685 [2.000] 2.7089 [2.000] 2.7263 [2.000] 11.8702 [0.000] 15.0646 [0.000] +[kpt 3 6 2] 15.1742 [0.000] 15.7552 [0.000] 16.4884 [0.000] 16.5150 [0.000] 16.7383 [0.000] +[kpt 3 6 3] 16.9125 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 6 0] -6.7697 [2.000] -6.7143 [2.000] -5.8529 [2.000] -5.8307 [2.000] -3.1555 [2.000] -[kpt 4 6 1] -3.1033 [2.000] 5.3825 [2.000] 5.7819 [2.000] 7.5884 [0.000] 7.6682 [0.000] -[kpt 4 6 2] 17.5684 [0.000] 17.6456 [0.000] 18.5735 [0.000] 19.3016 [0.000] 19.4750 [0.000] -[kpt 4 6 3] 20.1127 [0.000] +[kpt 4 6 0] -6.7697 [2.000] -6.7144 [2.000] -5.8528 [2.000] -5.8307 [2.000] -3.1554 [2.000] +[kpt 4 6 1] -3.1033 [2.000] 5.3824 [2.000] 5.7818 [2.000] 7.5882 [0.000] 7.6680 [0.000] +[kpt 4 6 2] 17.5681 [0.000] 17.6453 [0.000] 18.5729 [0.000] 19.3009 [0.000] 19.4747 [0.000] +[kpt 4 6 3] 20.1124 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 6 0] -9.6921 [2.000] -9.5610 [2.000] -4.1550 [2.000] -4.0759 [2.000] 0.4273 [2.000] -[kpt 5 6 1] 0.4545 [2.000] 2.2883 [2.000] 3.2157 [2.000] 10.1679 [0.000] 10.7467 [0.000] -[kpt 5 6 2] 14.2768 [0.000] 14.4552 [0.000] 15.5170 [0.000] 18.6368 [0.000] 21.3386 [0.000] -[kpt 5 6 3] 24.1381 [0.000] +[kpt 5 6 0] -9.6920 [2.000] -9.5609 [2.000] -4.1550 [2.000] -4.0759 [2.000] 0.4273 [2.000] +[kpt 5 6 1] 0.4544 [2.000] 2.2883 [2.000] 3.2157 [2.000] 10.1676 [0.000] 10.7464 [0.000] +[kpt 5 6 2] 14.2762 [0.000] 14.4546 [0.000] 15.5169 [0.000] 18.6368 [0.000] 21.3380 [0.000] +[kpt 5 6 3] 22.8601 [0.000] Total charge in supercell = 16.00000000 -Van der Waals correlation energy = 7.832275610e-02 Ha -Van der Waals correlation energy = 7.832275610e-02 Ha +Van der Waals correlation energy = 7.832241063e-02 Ha +Van der Waals correlation energy = 7.832241063e-02 Ha stress total in unit of kbar - 9.000890 -0.000000 -0.000000 - 0.000000 9.000890 0.000000 - -0.000000 -0.000000 8.786947 - volume and energy per atom = 9.08003752 -156.16574536 eV + 8.982219 0.000000 0.000000 + 0.000000 8.982219 0.000000 + 0.000000 0.000000 8.812489 + volume and energy per atom = 9.08018579 -156.16574677 eV - Vdd took 0.000071 seconds + Vdd took 0.000089 seconds WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.1 Mb -WriteData: writing took 0.0 seconds, writing speed 88.856 Mbps +WriteData: writing took 0.0 seconds, writing speed 92.317 Mbps WriteRestart: writing took 0.0 seconds @@ -2653,10 +2691,10 @@ WriteRestart: writing took 0.0 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 0.3867642 0.6698952 3.1900000 -0.007 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 2 C 0.3867642 3.3494759 3.1900000 0.008 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 1 C 0.3867642 0.6698952 3.1900000 -0.008 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 2 C 0.3867642 3.3494759 3.1900000 0.009 0.0000000 0.0000000 0.0000000 1 1 1 @ION 3 C 0.3867642 0.6698952 9.5700000 -0.008 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 4 C 2.7073492 2.0096856 9.5700000 0.006 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 4 C 2.7073492 2.0096856 9.5700000 0.007 0.0000000 0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 @@ -2667,26 +2705,33 @@ WriteRestart: writing took 0.0 seconds max FZ = 0.00000000 Ha/a0 (ion 1) max F[x,y,z] = 0.00000000 Ha/a0 max |F| = 0.00000000 Ha/a0 (ion 1) -[ 5 6 43 65 ] common_prototypes1.h: tolerance = 0.00250000 Ha/a0 +[ 5 6 43 89 ] common_prototypes1.h: tolerance = 0.00250000 Ha/a0 cell forces (Ha/bohr) - 0.0016111 -0.0000000 -0.0000000 - -0.0008056 0.0013953 0.0000000 - 0.0000000 -0.0000000 0.0005603 + 0.0016078 0.0000000 0.0000000 + -0.0008039 0.0013924 0.0000000 + 0.0000000 0.0000000 0.0005619 WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.1 Mb -WriteData: writing took 0.0 seconds, writing speed 88.927 Mbps -WriteRestart: writing took 0.0 seconds +WriteData: writing took 0.0 seconds, writing speed 91.665 Mbps +WriteRestart: writing took 0.1 seconds relax: ---------- [rlx: 6/20] ---------- - bfgs: New volume = 248.447310 + bfgs: New volume = 248.447584 + + lattice a0: 4.65530143 0.00000000 0.00000000 + lattice a1: -2.32765072 4.03160930 0.00000000 + lattice a2: 0.00000000 0.00000000 13.23757798 + + New cell volume = 248.447584 + bfgs: step accepted - bfgs: energy error = 1.502567e-04 + bfgs: energy error = 1.502174e-04 bfgs: gradient error = 0.000000e+00 - bfgs: cell grad error = 6.118681e-05 + bfgs: cell grad error = 6.105990e-05 -Van der Waals correlation energy = 7.912661948e-02 Ha +Van der Waals correlation energy = 7.912536681e-02 Ha Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -2694,86 +2739,86 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 5.64081275 eV -@@ EIGENVALUE SUM = -1.570127 Ha -@@ ION_ION = -15.928296 Ha -@@ ELECTROSTATIC = -7.546174 Ha -@@ VXC = -9.283282 Ha -@@ EXC = -7.194777 Ha -@@ TOTAL ENERGY = -22.956091 Ha +FERMI ENERGY = 5.64082234 eV +@@ EIGENVALUE SUM = -1.570065 Ha +@@ ION_ION = -15.929010 Ha +@@ ELECTROSTATIC = -7.545504 Ha +@@ VXC = -9.283204 Ha +@@ EXC = -7.194716 Ha +@@ TOTAL ENERGY = -22.956092 Ha @@ estimated error = **************** Charge density mixing: Pulay WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.2 Mb -WriteData: writing took 0.0 seconds, writing speed 90.088 Mbps +WriteData: writing took 0.0 seconds, writing speed 91.854 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 0 0] -11.9474 [2.000] -11.8087 [2.000] -0.2825 [2.000] 0.1474 [2.000] 0.1675 [2.000] -[kpt 0 0 1] 0.7563 [2.000] 1.2268 [2.000] 1.2405 [2.000] 12.5126 [0.000] 14.5901 [0.000] -[kpt 0 0 2] 14.7978 [0.000] 15.6890 [0.000] 15.9161 [0.000] 16.2170 [0.000] 17.3599 [0.000] -[kpt 0 0 3] 17.4146 [0.000] +[kpt 0 0 0] -11.9472 [2.000] -11.8085 [2.000] -0.2824 [2.000] 0.1474 [2.000] 0.1674 [2.000] +[kpt 0 0 1] 0.7565 [2.000] 1.2268 [2.000] 1.2406 [2.000] 12.5128 [0.000] 14.5897 [0.000] +[kpt 0 0 2] 14.7974 [0.000] 15.6888 [0.000] 15.9157 [0.000] 16.2172 [0.000] 17.3593 [0.000] +[kpt 0 0 3] 17.4141 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 0 0] -8.4615 [2.000] -8.3598 [2.000] -5.5662 [2.000] -5.4908 [2.000] -1.0333 [2.000] -[kpt 1 0 1] -0.9966 [2.000] 3.6150 [2.000] 4.2794 [2.000] 8.5528 [0.000] 8.9973 [0.000] -[kpt 1 0 2] 15.4798 [0.000] 15.7048 [0.000] 16.8522 [0.000] 18.7045 [0.000] 19.8256 [0.000] -[kpt 1 0 3] 20.7557 [0.000] +[kpt 1 0 0] -8.4614 [2.000] -8.3596 [2.000] -5.5661 [2.000] -5.4907 [2.000] -1.0332 [2.000] +[kpt 1 0 1] -0.9966 [2.000] 3.6150 [2.000] 4.2795 [2.000] 8.5527 [0.000] 8.9972 [0.000] +[kpt 1 0 2] 15.4793 [0.000] 15.7043 [0.000] 16.8522 [0.000] 18.7044 [0.000] 19.8255 [0.000] +[kpt 1 0 3] 20.7556 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 0 0] -10.5124 [2.000] -10.3876 [2.000] -2.6070 [2.000] -2.5558 [2.000] -0.2703 [2.000] -[kpt 2 0 1] -0.2400 [2.000] 1.4141 [2.000] 2.3586 [2.000] 11.5236 [0.000] 11.8844 [0.000] -[kpt 2 0 2] 14.2725 [0.000] 15.8265 [0.000] 16.0734 [0.000] 17.4436 [0.000] 19.5933 [0.000] -[kpt 2 0 3] 19.9540 [0.000] +[kpt 2 0 0] -10.5122 [2.000] -10.3874 [2.000] -2.6070 [2.000] -2.5558 [2.000] -0.2702 [2.000] +[kpt 2 0 1] -0.2399 [2.000] 1.4142 [2.000] 2.3588 [2.000] 11.5233 [0.000] 11.8841 [0.000] +[kpt 2 0 2] 14.2726 [0.000] 15.8260 [0.000] 16.0730 [0.000] 17.4438 [0.000] 19.5927 [0.000] +[kpt 2 0 3] 19.9534 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 0 0] -12.6768 [2.000] -12.5310 [2.000] -1.1628 [2.000] -0.0862 [2.000] 1.9206 [2.000] -[kpt 3 0 1] 1.9420 [2.000] 2.5853 [2.000] 2.6005 [2.000] 11.6173 [0.000] 14.9176 [0.000] -[kpt 3 0 2] 15.0382 [0.000] 15.3953 [0.000] 16.3581 [0.000] 16.3818 [0.000] 16.6114 [0.000] -[kpt 3 0 3] 16.7692 [0.000] +[kpt 3 0 0] -12.6766 [2.000] -12.5307 [2.000] -1.1627 [2.000] -0.0859 [2.000] 1.9206 [2.000] +[kpt 3 0 1] 1.9419 [2.000] 2.5853 [2.000] 2.6005 [2.000] 11.6176 [0.000] 14.9174 [0.000] +[kpt 3 0 2] 15.0378 [0.000] 15.3957 [0.000] 16.3577 [0.000] 16.3814 [0.000] 16.6109 [0.000] +[kpt 3 0 3] 16.7688 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 0 0] -6.8915 [2.000] -6.8421 [2.000] -5.9761 [2.000] -5.9562 [2.000] -3.2755 [2.000] -[kpt 4 0 1] -3.2291 [2.000] 5.2710 [2.000] 5.6408 [2.000] 7.4576 [0.000] 7.5265 [0.000] -[kpt 4 0 2] 17.4300 [0.000] 17.4954 [0.000] 18.4305 [0.000] 19.1402 [0.000] 19.2804 [0.000] -[kpt 4 0 3] 19.9008 [0.000] +[kpt 4 0 0] -6.8914 [2.000] -6.8420 [2.000] -5.9760 [2.000] -5.9561 [2.000] -3.2754 [2.000] +[kpt 4 0 1] -3.2289 [2.000] 5.2709 [2.000] 5.6408 [2.000] 7.4575 [0.000] 7.5264 [0.000] +[kpt 4 0 2] 17.4298 [0.000] 17.4952 [0.000] 18.4301 [0.000] 19.1397 [0.000] 19.2803 [0.000] +[kpt 4 0 3] 19.9007 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 0 0] -9.8090 [2.000] -9.6913 [2.000] -4.2751 [2.000] -4.2045 [2.000] 0.3052 [2.000] -[kpt 5 0 1] 0.3290 [2.000] 2.1877 [2.000] 3.0524 [2.000] 10.0543 [0.000] 10.5922 [0.000] -[kpt 5 0 2] 14.1498 [0.000] 14.3082 [0.000] 15.2861 [0.000] 18.3238 [0.000] 21.1765 [0.000] -[kpt 5 0 3] 24.0027 [0.000] +[kpt 5 0 0] -9.8089 [2.000] -9.6911 [2.000] -4.2750 [2.000] -4.2044 [2.000] 0.3052 [2.000] +[kpt 5 0 1] 0.3291 [2.000] 2.1877 [2.000] 3.0526 [2.000] 10.0538 [0.000] 10.5921 [0.000] +[kpt 5 0 2] 14.1493 [0.000] 14.3078 [0.000] 15.2862 [0.000] 18.3238 [0.000] 21.1760 [0.000] +[kpt 5 0 3] 22.6579 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 6/20 scf: 0/20 step time: 1.20 scf time: 1.29 secs RMS[dV]: ******** ] + quench: [md: 6/20 scf: 0/20 step time: 1.60 scf time: 1.70 secs RMS[dV]: ******** ] -Van der Waals correlation energy = 7.900730788e-02 Ha -average potential = -2.39e-16 +Van der Waals correlation energy = 7.900685733e-02 Ha +average potential = -2.20e-16 Davidson converged in 3 steps Davidson converged in 4 steps Davidson converged in 4 steps @@ -2781,83 +2826,83 @@ Davidson converged in 3 steps Davidson converged in 5 steps Davidson converged in 4 steps -FERMI ENERGY = 5.62912565 eV -@@ EIGENVALUE SUM = -1.579739 Ha -@@ ION_ION = -15.928296 Ha -@@ ELECTROSTATIC = -7.536298 Ha -@@ VXC = -9.280644 Ha -@@ EXC = -7.192354 Ha +FERMI ENERGY = 5.62923554 eV +@@ EIGENVALUE SUM = -1.579604 Ha +@@ ION_ION = -15.929010 Ha +@@ ELECTROSTATIC = -7.535705 Ha +@@ VXC = -9.280589 Ha +@@ EXC = -7.192313 Ha @@ TOTAL ENERGY = -22.956043 Ha -@@ estimated error = 1.58e-05 Ha +@@ estimated error = 1.55e-05 Ha Charge density mixing: Pulay - quench: [md: 6/20 scf: 1/20 step time: 1.75 scf time: 3.04 secs RMS[dV]: 2.67e-03 ] + quench: [md: 6/20 scf: 1/20 step time: 1.68 scf time: 3.38 secs RMS[dV]: 2.66e-03 ] -Van der Waals correlation energy = 7.897948898e-02 Ha -average potential = 1.58e-16 +Van der Waals correlation energy = 7.897850017e-02 Ha +average potential = 9.38e-17 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 4 steps Davidson converged in 3 steps Davidson converged in 3 steps -Davidson converged in 3 steps +Davidson converged in 2 steps -FERMI ENERGY = 5.62730518 eV -@@ EIGENVALUE SUM = -1.581025 Ha -@@ ION_ION = -15.928296 Ha -@@ ELECTROSTATIC = -7.535014 Ha -@@ VXC = -9.280330 Ha -@@ EXC = -7.192019 Ha +FERMI ENERGY = 5.62735401 eV +@@ EIGENVALUE SUM = -1.580937 Ha +@@ ION_ION = -15.929010 Ha +@@ ELECTROSTATIC = -7.534371 Ha +@@ VXC = -9.280260 Ha +@@ EXC = -7.191966 Ha @@ TOTAL ENERGY = -22.956024 Ha -@@ estimated error = 5.95e-07 Ha +@@ estimated error = 6.06e-07 Ha Charge density mixing: Pulay - quench: [md: 6/20 scf: 2/20 step time: 1.21 scf time: 4.25 secs RMS[dV]: 8.02e-04 ] + quench: [md: 6/20 scf: 2/20 step time: 1.33 scf time: 4.71 secs RMS[dV]: 8.03e-04 ] -Van der Waals correlation energy = 7.894815725e-02 Ha -average potential = 1.31e-16 +Van der Waals correlation energy = 7.894757681e-02 Ha +average potential = -7.65e-17 Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 3 steps -Davidson converged in 2 steps +Davidson converged in 3 steps -FERMI ENERGY = 5.62563240 eV -@@ EIGENVALUE SUM = -1.582277 Ha -@@ ION_ION = -15.928296 Ha -@@ ELECTROSTATIC = -7.533704 Ha -@@ VXC = -9.279939 Ha -@@ EXC = -7.191680 Ha +FERMI ENERGY = 5.62569202 eV +@@ EIGENVALUE SUM = -1.582179 Ha +@@ ION_ION = -15.929010 Ha +@@ ELECTROSTATIC = -7.533071 Ha +@@ VXC = -9.279871 Ha +@@ EXC = -7.191629 Ha @@ TOTAL ENERGY = -22.956018 Ha -@@ estimated error = 1.75e-07 Ha +@@ estimated error = 1.73e-07 Ha Charge density mixing: Pulay - quench: [md: 6/20 scf: 3/20 step time: 1.07 scf time: 5.33 secs RMS[dV]: 5.38e-04 ] + quench: [md: 6/20 scf: 3/20 step time: 1.76 scf time: 6.47 secs RMS[dV]: 5.31e-04 ] -Van der Waals correlation energy = 7.894879195e-02 Ha -average potential = 7.40e-18 +Van der Waals correlation energy = 7.894785344e-02 Ha +average potential = 1.18e-16 Davidson converged in 3 steps Davidson converged in 4 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 4 steps -Davidson converged in 4 steps +Davidson converged in 3 steps -FERMI ENERGY = 5.62572936 eV -@@ EIGENVALUE SUM = -1.582158 Ha -@@ ION_ION = -15.928296 Ha -@@ ELECTROSTATIC = -7.533830 Ha -@@ VXC = -9.279970 Ha -@@ EXC = -7.191705 Ha +FERMI ENERGY = 5.62577190 eV +@@ EIGENVALUE SUM = -1.582072 Ha +@@ ION_ION = -15.929010 Ha +@@ ELECTROSTATIC = -7.533184 Ha +@@ VXC = -9.279899 Ha +@@ EXC = -7.191651 Ha @@ TOTAL ENERGY = -22.956018 Ha -@@ estimated error = 6.14e-09 Ha +@@ estimated error = 6.11e-09 Ha Charge density mixing: Pulay - quench: [md: 6/20 scf: 4/20 step time: 1.55 scf time: 6.88 secs RMS[dV]: 4.15e-05 ] + quench: [md: 6/20 scf: 4/20 step time: 1.54 scf time: 8.01 secs RMS[dV]: 4.63e-05 ] -Van der Waals correlation energy = 7.894921881e-02 Ha -average potential = 4.19e-17 +Van der Waals correlation energy = 7.894827941e-02 Ha +average potential = 1.41e-16 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -2865,33 +2910,33 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 5.62582791 eV -@@ EIGENVALUE SUM = -1.582057 Ha -@@ ION_ION = -15.928296 Ha -@@ ELECTROSTATIC = -7.533937 Ha -@@ VXC = -9.279997 Ha -@@ EXC = -7.191725 Ha +FERMI ENERGY = 5.62587142 eV +@@ EIGENVALUE SUM = -1.581971 Ha +@@ ION_ION = -15.929010 Ha +@@ ELECTROSTATIC = -7.533291 Ha +@@ VXC = -9.279925 Ha +@@ EXC = -7.191672 Ha @@ TOTAL ENERGY = -22.956018 Ha -@@ estimated error = 1.29e-09 Ha -Van der Waals correlation energy = 7.894879013e-02 Ha +@@ estimated error = 1.30e-09 Ha +Van der Waals correlation energy = 7.894785479e-02 Ha Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 5 0] -11.9675 [2.000] -11.8288 [2.000] -0.2974 [2.000] 0.1240 [2.000] 0.1440 [2.000] -[kpt 0 5 1] 0.7425 [2.000] 1.2030 [2.000] 1.2167 [2.000] 12.4836 [0.000] 14.5714 [0.000] -[kpt 0 5 2] 14.7794 [0.000] 15.6659 [0.000] 15.8945 [0.000] 16.1865 [0.000] 17.3380 [0.000] -[kpt 0 5 3] 17.3928 [0.000] +[kpt 0 5 0] -11.9672 [2.000] -11.8285 [2.000] -0.2973 [2.000] 0.1240 [2.000] 0.1440 [2.000] +[kpt 0 5 1] 0.7428 [2.000] 1.2030 [2.000] 1.2167 [2.000] 12.4839 [0.000] 14.5710 [0.000] +[kpt 0 5 2] 14.7791 [0.000] 15.6658 [0.000] 15.8942 [0.000] 16.1869 [0.000] 17.3375 [0.000] +[kpt 0 5 3] 17.3922 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 5 0] -8.4825 [2.000] -8.3807 [2.000] -5.5877 [2.000] -5.5124 [2.000] -1.0564 [2.000] -[kpt 1 5 1] -1.0199 [2.000] 3.5996 [2.000] 4.2648 [2.000] 8.5365 [0.000] 8.9812 [0.000] -[kpt 1 5 2] 15.4595 [0.000] 15.6847 [0.000] 16.8248 [0.000] 18.6798 [0.000] 19.7997 [0.000] +[kpt 1 5 0] -8.4823 [2.000] -8.3805 [2.000] -5.5876 [2.000] -5.5122 [2.000] -1.0563 [2.000] +[kpt 1 5 1] -1.0197 [2.000] 3.5996 [2.000] 4.2649 [2.000] 8.5364 [0.000] 8.9811 [0.000] +[kpt 1 5 2] 15.4590 [0.000] 15.6843 [0.000] 16.8249 [0.000] 18.6798 [0.000] 19.7997 [0.000] [kpt 1 5 3] 20.7331 [0.000] @@ -2899,71 +2944,71 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 5 0] -10.5328 [2.000] -10.4080 [2.000] -2.6295 [2.000] -2.5783 [2.000] -0.2936 [2.000] -[kpt 2 5 1] -0.2633 [2.000] 1.3990 [2.000] 2.3445 [2.000] 11.5060 [0.000] 11.8671 [0.000] -[kpt 2 5 2] 14.2441 [0.000] 15.8060 [0.000] 16.0524 [0.000] 17.4128 [0.000] 19.5710 [0.000] -[kpt 2 5 3] 19.9318 [0.000] +[kpt 2 5 0] -10.5326 [2.000] -10.4078 [2.000] -2.6294 [2.000] -2.5782 [2.000] -0.2935 [2.000] +[kpt 2 5 1] -0.2632 [2.000] 1.3991 [2.000] 2.3447 [2.000] 11.5058 [0.000] 11.8670 [0.000] +[kpt 2 5 2] 14.2444 [0.000] 15.8056 [0.000] 16.0521 [0.000] 17.4132 [0.000] 19.5705 [0.000] +[kpt 2 5 3] 19.9313 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 5 0] -12.6968 [2.000] -12.5509 [2.000] -1.1777 [2.000] -0.0999 [2.000] 1.8965 [2.000] -[kpt 3 5 1] 1.9178 [2.000] 2.5608 [2.000] 2.5760 [2.000] 11.5881 [0.000] 14.8952 [0.000] -[kpt 3 5 2] 15.0165 [0.000] 15.3638 [0.000] 16.3356 [0.000] 16.3593 [0.000] 16.5915 [0.000] -[kpt 3 5 3] 16.7496 [0.000] +[kpt 3 5 0] -12.6965 [2.000] -12.5506 [2.000] -1.1775 [2.000] -0.0995 [2.000] 1.8965 [2.000] +[kpt 3 5 1] 1.9179 [2.000] 2.5608 [2.000] 2.5760 [2.000] 11.5885 [0.000] 14.8950 [0.000] +[kpt 3 5 2] 15.0162 [0.000] 15.3644 [0.000] 16.3352 [0.000] 16.3589 [0.000] 16.5911 [0.000] +[kpt 3 5 3] 16.7492 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 5 0] -6.9128 [2.000] -6.8634 [2.000] -5.9976 [2.000] -5.9777 [2.000] -3.2977 [2.000] -[kpt 4 5 1] -3.2513 [2.000] 5.2551 [2.000] 5.6258 [2.000] 7.4413 [0.000] 7.5106 [0.000] -[kpt 4 5 2] 17.4121 [0.000] 17.4770 [0.000] 18.4055 [0.000] 19.1186 [0.000] 19.2558 [0.000] -[kpt 4 5 3] 19.8795 [0.000] +[kpt 4 5 0] -6.9127 [2.000] -6.8632 [2.000] -5.9974 [2.000] -5.9776 [2.000] -3.2975 [2.000] +[kpt 4 5 1] -3.2510 [2.000] 5.2550 [2.000] 5.6259 [2.000] 7.4413 [0.000] 7.5106 [0.000] +[kpt 4 5 2] 17.4120 [0.000] 17.4769 [0.000] 18.4052 [0.000] 19.1182 [0.000] 19.2557 [0.000] +[kpt 4 5 3] 19.8796 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 5 0] -9.8296 [2.000] -9.7119 [2.000] -4.2970 [2.000] -4.2264 [2.000] 0.2813 [2.000] -[kpt 5 5 1] 0.3051 [2.000] 2.1725 [2.000] 3.0381 [2.000] 10.0374 [0.000] 10.5757 [0.000] -[kpt 5 5 2] 14.1299 [0.000] 14.2885 [0.000] 15.2579 [0.000] 18.2932 [0.000] 21.1515 [0.000] -[kpt 5 5 3] 23.9780 [0.000] +[kpt 5 5 0] -9.8294 [2.000] -9.7116 [2.000] -4.2969 [2.000] -4.2263 [2.000] 0.2814 [2.000] +[kpt 5 5 1] 0.3052 [2.000] 2.1726 [2.000] 3.0383 [2.000] 10.0372 [0.000] 10.5757 [0.000] +[kpt 5 5 2] 14.1295 [0.000] 14.2882 [0.000] 15.2581 [0.000] 18.2935 [0.000] 21.1512 [0.000] +[kpt 5 5 3] 22.6341 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 6/20 scf: 5/20 step time: 1.09 scf time: 7.97 secs RMS[dV]: 3.75e-05 ] + quench: [md: 6/20 scf: 5/20 step time: 1.38 scf time: 9.38 secs RMS[dV]: 3.87e-05 ] - Convergence criterion reached: Energy variation (4.39e-11) is lower than threshold (1.00e-10) + Convergence criterion reached: Energy variation (4.11e-11) is lower than threshold (1.00e-10) potential convergence has been achieved. stopping ... -[ 6 6 49 74 ] common_prototypes1.h: -final total energy from eig sum = -22.95601836 Ha +[ 6 6 49 99 ] common_prototypes1.h: +final total energy from eig sum = -22.95601850 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 6 0] -11.9675 [2.000] -11.8288 [2.000] -0.2974 [2.000] 0.1240 [2.000] 0.1440 [2.000] -[kpt 0 6 1] 0.7425 [2.000] 1.2030 [2.000] 1.2167 [2.000] 12.4836 [0.000] 14.5714 [0.000] -[kpt 0 6 2] 14.7794 [0.000] 15.6659 [0.000] 15.8945 [0.000] 16.1865 [0.000] 17.3380 [0.000] -[kpt 0 6 3] 17.3928 [0.000] +[kpt 0 6 0] -11.9672 [2.000] -11.8285 [2.000] -0.2973 [2.000] 0.1240 [2.000] 0.1440 [2.000] +[kpt 0 6 1] 0.7428 [2.000] 1.2030 [2.000] 1.2167 [2.000] 12.4839 [0.000] 14.5710 [0.000] +[kpt 0 6 2] 14.7791 [0.000] 15.6658 [0.000] 15.8942 [0.000] 16.1869 [0.000] 17.3375 [0.000] +[kpt 0 6 3] 17.3922 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 6 0] -8.4825 [2.000] -8.3807 [2.000] -5.5877 [2.000] -5.5124 [2.000] -1.0564 [2.000] -[kpt 1 6 1] -1.0199 [2.000] 3.5996 [2.000] 4.2648 [2.000] 8.5365 [0.000] 8.9812 [0.000] -[kpt 1 6 2] 15.4595 [0.000] 15.6847 [0.000] 16.8248 [0.000] 18.6798 [0.000] 19.7997 [0.000] +[kpt 1 6 0] -8.4823 [2.000] -8.3805 [2.000] -5.5876 [2.000] -5.5122 [2.000] -1.0563 [2.000] +[kpt 1 6 1] -1.0197 [2.000] 3.5996 [2.000] 4.2649 [2.000] 8.5364 [0.000] 8.9811 [0.000] +[kpt 1 6 2] 15.4590 [0.000] 15.6843 [0.000] 16.8249 [0.000] 18.6798 [0.000] 19.7997 [0.000] [kpt 1 6 3] 20.7331 [0.000] @@ -2971,57 +3016,57 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 6 0] -10.5328 [2.000] -10.4080 [2.000] -2.6295 [2.000] -2.5783 [2.000] -0.2936 [2.000] -[kpt 2 6 1] -0.2633 [2.000] 1.3990 [2.000] 2.3445 [2.000] 11.5060 [0.000] 11.8671 [0.000] -[kpt 2 6 2] 14.2441 [0.000] 15.8060 [0.000] 16.0524 [0.000] 17.4128 [0.000] 19.5710 [0.000] -[kpt 2 6 3] 19.9318 [0.000] +[kpt 2 6 0] -10.5326 [2.000] -10.4078 [2.000] -2.6294 [2.000] -2.5782 [2.000] -0.2935 [2.000] +[kpt 2 6 1] -0.2632 [2.000] 1.3991 [2.000] 2.3447 [2.000] 11.5058 [0.000] 11.8670 [0.000] +[kpt 2 6 2] 14.2444 [0.000] 15.8056 [0.000] 16.0521 [0.000] 17.4132 [0.000] 19.5705 [0.000] +[kpt 2 6 3] 19.9313 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 6 0] -12.6968 [2.000] -12.5509 [2.000] -1.1777 [2.000] -0.0999 [2.000] 1.8965 [2.000] -[kpt 3 6 1] 1.9178 [2.000] 2.5608 [2.000] 2.5760 [2.000] 11.5881 [0.000] 14.8952 [0.000] -[kpt 3 6 2] 15.0165 [0.000] 15.3638 [0.000] 16.3356 [0.000] 16.3593 [0.000] 16.5915 [0.000] -[kpt 3 6 3] 16.7496 [0.000] +[kpt 3 6 0] -12.6965 [2.000] -12.5506 [2.000] -1.1775 [2.000] -0.0995 [2.000] 1.8965 [2.000] +[kpt 3 6 1] 1.9179 [2.000] 2.5608 [2.000] 2.5760 [2.000] 11.5885 [0.000] 14.8950 [0.000] +[kpt 3 6 2] 15.0162 [0.000] 15.3644 [0.000] 16.3352 [0.000] 16.3589 [0.000] 16.5911 [0.000] +[kpt 3 6 3] 16.7492 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 6 0] -6.9128 [2.000] -6.8634 [2.000] -5.9976 [2.000] -5.9777 [2.000] -3.2977 [2.000] -[kpt 4 6 1] -3.2513 [2.000] 5.2551 [2.000] 5.6258 [2.000] 7.4413 [0.000] 7.5106 [0.000] -[kpt 4 6 2] 17.4121 [0.000] 17.4770 [0.000] 18.4055 [0.000] 19.1186 [0.000] 19.2558 [0.000] -[kpt 4 6 3] 19.8795 [0.000] +[kpt 4 6 0] -6.9127 [2.000] -6.8632 [2.000] -5.9974 [2.000] -5.9776 [2.000] -3.2975 [2.000] +[kpt 4 6 1] -3.2510 [2.000] 5.2550 [2.000] 5.6259 [2.000] 7.4413 [0.000] 7.5106 [0.000] +[kpt 4 6 2] 17.4120 [0.000] 17.4769 [0.000] 18.4052 [0.000] 19.1182 [0.000] 19.2557 [0.000] +[kpt 4 6 3] 19.8796 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 6 0] -9.8296 [2.000] -9.7119 [2.000] -4.2970 [2.000] -4.2264 [2.000] 0.2813 [2.000] -[kpt 5 6 1] 0.3051 [2.000] 2.1725 [2.000] 3.0381 [2.000] 10.0374 [0.000] 10.5757 [0.000] -[kpt 5 6 2] 14.1299 [0.000] 14.2885 [0.000] 15.2579 [0.000] 18.2932 [0.000] 21.1515 [0.000] -[kpt 5 6 3] 23.9780 [0.000] +[kpt 5 6 0] -9.8294 [2.000] -9.7116 [2.000] -4.2969 [2.000] -4.2263 [2.000] 0.2814 [2.000] +[kpt 5 6 1] 0.3052 [2.000] 2.1726 [2.000] 3.0383 [2.000] 10.0372 [0.000] 10.5757 [0.000] +[kpt 5 6 2] 14.1295 [0.000] 14.2882 [0.000] 15.2581 [0.000] 18.2935 [0.000] 21.1512 [0.000] +[kpt 5 6 3] 22.6341 [0.000] Total charge in supercell = 16.00000000 -Van der Waals correlation energy = 7.894884695e-02 Ha -Van der Waals correlation energy = 7.894884695e-02 Ha +Van der Waals correlation energy = 7.894792097e-02 Ha +Van der Waals correlation energy = 7.894792097e-02 Ha stress total in unit of kbar - 6.568328 0.000000 0.000000 - 0.000000 6.568328 0.000000 - -0.000000 -0.000000 4.441623 - volume and energy per atom = 9.20402322 -156.16626053 eV + 6.567769 0.000000 0.000000 + 0.000000 6.567769 0.000000 + 0.000000 0.000000 4.467697 + volume and energy per atom = 9.20403337 -156.16626148 eV - Vdd took 0.000072 seconds + Vdd took 0.000090 seconds WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.1 Mb -WriteData: writing took 0.0 seconds, writing speed 88.316 Mbps +WriteData: writing took 0.0 seconds, writing speed 89.986 Mbps WriteRestart: writing took 0.0 seconds @@ -3032,7 +3077,7 @@ WriteRestart: writing took 0.0 seconds @ION Ion Species X Y Z Charge FX FY FZ Movable @ION 1 C 0.3867642 0.6698952 3.1900000 -0.007 0.0000000 0.0000000 0.0000000 1 1 1 @ION 2 C 0.3867642 3.3494759 3.1900000 0.008 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 3 C 0.3867642 0.6698952 9.5700000 -0.007 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 3 C 0.3867642 0.6698952 9.5700000 -0.008 0.0000000 0.0000000 0.0000000 1 1 1 @ION 4 C 2.7073492 2.0096856 9.5700000 0.006 0.0000000 0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 @@ -3044,26 +3089,33 @@ WriteRestart: writing took 0.0 seconds max FZ = 0.00000000 Ha/a0 (ion 1) max F[x,y,z] = 0.00000000 Ha/a0 max |F| = 0.00000000 Ha/a0 (ion 1) -[ 6 6 49 74 ] common_prototypes1.h: tolerance = 0.00250000 Ha/a0 +[ 6 6 49 100 ] common_prototypes1.h: tolerance = 0.00250000 Ha/a0 cell forces (Ha/bohr) - 0.0011915 0.0000000 0.0000000 - -0.0005957 0.0010319 0.0000000 - -0.0000000 -0.0000000 0.0002833 + 0.0011914 0.0000000 0.0000000 + -0.0005957 0.0010318 0.0000000 + 0.0000000 0.0000000 0.0002850 WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.1 Mb -WriteData: writing took 0.0 seconds, writing speed 89.281 Mbps +WriteData: writing took 0.0 seconds, writing speed 90.880 Mbps WriteRestart: writing took 0.0 seconds relax: ---------- [rlx: 7/20] ---------- - bfgs: New volume = 252.039631 + bfgs: New volume = 252.056376 + + lattice a0: 4.65743059 0.00000000 0.00000000 + lattice a1: -2.32871530 4.03345321 0.00000000 + lattice a2: 0.00000000 0.00000000 13.41758246 + + New cell volume = 252.056376 + bfgs: step accepted - bfgs: energy error = 1.514574e-04 + bfgs: energy error = 1.513232e-04 bfgs: gradient error = 0.000000e+00 - bfgs: cell grad error = 4.465059e-05 + bfgs: cell grad error = 4.464679e-05 -Van der Waals correlation energy = 7.961640849e-02 Ha +Van der Waals correlation energy = 7.962144207e-02 Ha Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -3071,86 +3123,86 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 5.46837354 eV -@@ EIGENVALUE SUM = -1.667458 Ha -@@ ION_ION = -15.612183 Ha -@@ ELECTROSTATIC = -7.763082 Ha -@@ VXC = -9.276016 Ha -@@ EXC = -7.189525 Ha -@@ TOTAL ENERGY = -22.956231 Ha +FERMI ENERGY = 5.46782996 eV +@@ EIGENVALUE SUM = -1.667620 Ha +@@ ION_ION = -15.611343 Ha +@@ ELECTROSTATIC = -7.763770 Ha +@@ VXC = -9.276015 Ha +@@ EXC = -7.189514 Ha +@@ TOTAL ENERGY = -22.956232 Ha @@ estimated error = **************** Charge density mixing: Pulay WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.2 Mb -WriteData: writing took 0.0 seconds, writing speed 90.918 Mbps +WriteData: writing took 0.0 seconds, writing speed 92.643 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 0 0] -12.1008 [2.000] -11.9771 [2.000] -0.4010 [2.000] -0.0251 [2.000] -0.0076 [2.000] -[kpt 0 0 1] 0.5621 [2.000] 1.0547 [2.000] 1.0666 [2.000] 12.2693 [0.000] 14.4236 [0.000] -[kpt 0 0 2] 14.6115 [0.000] 15.4573 [0.000] 15.7271 [0.000] 15.9010 [0.000] 17.1721 [0.000] -[kpt 0 0 3] 17.2209 [0.000] +[kpt 0 0 0] -12.1009 [2.000] -11.9772 [2.000] -0.4014 [2.000] -0.0254 [2.000] -0.0079 [2.000] +[kpt 0 0 1] 0.5617 [2.000] 1.0544 [2.000] 1.0664 [2.000] 12.2671 [0.000] 14.4229 [0.000] +[kpt 0 0 2] 14.6107 [0.000] 15.4560 [0.000] 15.7264 [0.000] 15.8991 [0.000] 17.1712 [0.000] +[kpt 0 0 3] 17.2201 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 0 0] -8.6211 [2.000] -8.5308 [2.000] -5.7286 [2.000] -5.6619 [2.000] -1.2011 [2.000] -[kpt 1 0 1] -1.1690 [2.000] 3.4817 [2.000] 4.0949 [2.000] 8.4023 [0.000] 8.8136 [0.000] -[kpt 1 0 2] 15.3063 [0.000] 15.5101 [0.000] 16.6371 [0.000] 18.4720 [0.000] 19.6215 [0.000] -[kpt 1 0 3] 20.5298 [0.000] +[kpt 1 0 0] -8.6213 [2.000] -8.5310 [2.000] -5.7288 [2.000] -5.6621 [2.000] -1.2013 [2.000] +[kpt 1 0 1] -1.1692 [2.000] 3.4812 [2.000] 4.0944 [2.000] 8.4017 [0.000] 8.8130 [0.000] +[kpt 1 0 2] 15.3055 [0.000] 15.5092 [0.000] 16.6349 [0.000] 18.4700 [0.000] 19.6196 [0.000] +[kpt 1 0 3] 20.5281 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 0 0] -10.6681 [2.000] -10.5570 [2.000] -2.7747 [2.000] -2.7296 [2.000] -0.4393 [2.000] -[kpt 2 0 1] -0.4128 [2.000] 1.2911 [2.000] 2.1655 [2.000] 11.3685 [0.000] 11.6984 [0.000] -[kpt 2 0 2] 14.0402 [0.000] 15.6483 [0.000] 15.8769 [0.000] 17.1174 [0.000] 19.4124 [0.000] -[kpt 2 0 3] 19.7520 [0.000] +[kpt 2 0 0] -10.6682 [2.000] -10.5571 [2.000] -2.7749 [2.000] -2.7298 [2.000] -0.4395 [2.000] +[kpt 2 0 1] -0.4130 [2.000] 1.2907 [2.000] 2.1651 [2.000] 11.3678 [0.000] 11.6977 [0.000] +[kpt 2 0 2] 14.0380 [0.000] 15.6475 [0.000] 15.8760 [0.000] 17.1150 [0.000] 19.4113 [0.000] +[kpt 2 0 3] 19.7510 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 0 0] -12.8291 [2.000] -12.6989 [2.000] -1.2794 [2.000] -0.2806 [2.000] 1.7467 [2.000] -[kpt 3 0 1] 1.7653 [2.000] 2.4108 [2.000] 2.4240 [2.000] 11.3693 [0.000] 14.7056 [0.000] -[kpt 3 0 2] 14.8515 [0.000] 15.0490 [0.000] 16.1743 [0.000] 16.1952 [0.000] 16.4359 [0.000] -[kpt 3 0 3] 16.5775 [0.000] +[kpt 3 0 0] -12.8292 [2.000] -12.6990 [2.000] -1.2798 [2.000] -0.2810 [2.000] 1.7463 [2.000] +[kpt 3 0 1] 1.7649 [2.000] 2.4105 [2.000] 2.4237 [2.000] 11.3670 [0.000] 14.7045 [0.000] +[kpt 3 0 2] 14.8508 [0.000] 15.0469 [0.000] 16.1736 [0.000] 16.1945 [0.000] 16.4351 [0.000] +[kpt 3 0 3] 16.5767 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 0 0] -7.0565 [2.000] -7.0128 [2.000] -6.1419 [2.000] -6.1242 [2.000] -3.4387 [2.000] -[kpt 4 0 1] -3.3978 [2.000] 5.1289 [2.000] 5.4684 [2.000] 7.2938 [0.000] 7.3530 [0.000] -[kpt 4 0 2] 17.2796 [0.000] 17.3294 [0.000] 18.2517 [0.000] 18.9277 [0.000] 19.0678 [0.000] -[kpt 4 0 3] 19.6750 [0.000] +[kpt 4 0 0] -7.0567 [2.000] -7.0130 [2.000] -6.1421 [2.000] -6.1244 [2.000] -3.4389 [2.000] +[kpt 4 0 1] -3.3979 [2.000] 5.1284 [2.000] 5.4678 [2.000] 7.2932 [0.000] 7.3524 [0.000] +[kpt 4 0 2] 17.2780 [0.000] 17.3279 [0.000] 18.2505 [0.000] 18.9267 [0.000] 19.0662 [0.000] +[kpt 4 0 3] 19.6731 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 0 0] -9.9659 [2.000] -9.8612 [2.000] -4.4393 [2.000] -4.3769 [2.000] 0.1347 [2.000] -[kpt 5 0 1] 0.1554 [2.000] 2.0616 [2.000] 2.8614 [2.000] 9.9073 [0.000] 10.4025 [0.000] -[kpt 5 0 2] 13.9752 [0.000] 14.1155 [0.000] 15.0537 [0.000] 18.0011 [0.000] 20.9968 [0.000] -[kpt 5 0 3] 23.8054 [0.000] +[kpt 5 0 0] -9.9661 [2.000] -9.8613 [2.000] -4.4395 [2.000] -4.3771 [2.000] 0.1345 [2.000] +[kpt 5 0 1] 0.1552 [2.000] 2.0611 [2.000] 2.8609 [2.000] 9.9062 [0.000] 10.4018 [0.000] +[kpt 5 0 2] 13.9744 [0.000] 14.1146 [0.000] 15.0514 [0.000] 17.9985 [0.000] 20.9948 [0.000] +[kpt 5 0 3] 22.4307 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 7/20 scf: 0/20 step time: 1.11 scf time: 1.19 secs RMS[dV]: ******** ] + quench: [md: 7/20 scf: 0/20 step time: 1.88 scf time: 1.98 secs RMS[dV]: ******** ] -Van der Waals correlation energy = 7.960652387e-02 Ha -average potential = -1.50e-16 +Van der Waals correlation energy = 7.960953511e-02 Ha +average potential = 1.70e-16 Davidson converged in 5 steps Davidson converged in 5 steps Davidson converged in 5 steps @@ -3158,41 +3210,41 @@ Davidson converged in 5 steps Davidson converged in 6 steps Davidson converged in 5 steps -FERMI ENERGY = 5.46483207 eV -@@ EIGENVALUE SUM = -1.669726 Ha -@@ ION_ION = -15.612183 Ha -@@ ELECTROSTATIC = -7.761380 Ha -@@ VXC = -9.276101 Ha -@@ EXC = -7.188914 Ha -@@ TOTAL ENERGY = -22.956101 Ha -@@ estimated error = 1.88e-06 Ha +FERMI ENERGY = 5.46423802 eV +@@ EIGENVALUE SUM = -1.669985 Ha +@@ ION_ION = -15.611343 Ha +@@ ELECTROSTATIC = -7.761944 Ha +@@ VXC = -9.276047 Ha +@@ EXC = -7.188876 Ha +@@ TOTAL ENERGY = -22.956102 Ha +@@ estimated error = 1.91e-06 Ha Charge density mixing: Pulay - quench: [md: 7/20 scf: 1/20 step time: 2.17 scf time: 3.36 secs RMS[dV]: 5.43e-03 ] + quench: [md: 7/20 scf: 1/20 step time: 2.22 scf time: 4.20 secs RMS[dV]: 5.57e-03 ] -Van der Waals correlation energy = 7.960519074e-02 Ha -average potential = -1.78e-16 +Van der Waals correlation energy = 7.960776213e-02 Ha +average potential = 6.91e-17 Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps -Davidson converged in 2 steps +Davidson converged in 3 steps Davidson converged in 4 steps Davidson converged in 3 steps -FERMI ENERGY = 5.46473194 eV -@@ EIGENVALUE SUM = -1.669541 Ha -@@ ION_ION = -15.612183 Ha -@@ ELECTROSTATIC = -7.761737 Ha -@@ VXC = -9.276354 Ha -@@ EXC = -7.188964 Ha +FERMI ENERGY = 5.46408453 eV +@@ EIGENVALUE SUM = -1.669836 Ha +@@ ION_ION = -15.611343 Ha +@@ ELECTROSTATIC = -7.762265 Ha +@@ VXC = -9.276290 Ha +@@ EXC = -7.188916 Ha @@ TOTAL ENERGY = -22.956070 Ha -@@ estimated error = 2.61e-07 Ha +@@ estimated error = 2.55e-07 Ha Charge density mixing: Pulay - quench: [md: 7/20 scf: 2/20 step time: 1.31 scf time: 4.67 secs RMS[dV]: 1.55e-03 ] + quench: [md: 7/20 scf: 2/20 step time: 1.63 scf time: 5.83 secs RMS[dV]: 1.57e-03 ] -Van der Waals correlation energy = 7.959463017e-02 Ha -average potential = 2.29e-16 +Van der Waals correlation energy = 7.959675705e-02 Ha +average potential = -1.53e-16 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps @@ -3200,20 +3252,20 @@ Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 5.46411852 eV -@@ EIGENVALUE SUM = -1.669950 Ha -@@ ION_ION = -15.612183 Ha -@@ ELECTROSTATIC = -7.761367 Ha -@@ VXC = -9.276311 Ha -@@ EXC = -7.188867 Ha +FERMI ENERGY = 5.46342980 eV +@@ EIGENVALUE SUM = -1.670273 Ha +@@ ION_ION = -15.611343 Ha +@@ ELECTROSTATIC = -7.761866 Ha +@@ VXC = -9.276238 Ha +@@ EXC = -7.188812 Ha @@ TOTAL ENERGY = -22.956055 Ha -@@ estimated error = 8.81e-08 Ha +@@ estimated error = 8.88e-08 Ha Charge density mixing: Pulay - quench: [md: 7/20 scf: 3/20 step time: 1.27 scf time: 5.94 secs RMS[dV]: 1.16e-03 ] + quench: [md: 7/20 scf: 3/20 step time: 1.89 scf time: 7.72 secs RMS[dV]: 1.17e-03 ] -Van der Waals correlation energy = 7.958144996e-02 Ha -average potential = -1.60e-16 +Van der Waals correlation energy = 7.958359395e-02 Ha +average potential = -7.40e-17 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps @@ -3221,20 +3273,20 @@ Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 5.46343552 eV -@@ EIGENVALUE SUM = -1.670470 Ha -@@ ION_ION = -15.612183 Ha -@@ ELECTROSTATIC = -7.760839 Ha -@@ VXC = -9.276182 Ha -@@ EXC = -7.188742 Ha -@@ TOTAL ENERGY = -22.956050 Ha -@@ estimated error = 2.81e-08 Ha +FERMI ENERGY = 5.46273946 eV +@@ EIGENVALUE SUM = -1.670796 Ha +@@ ION_ION = -15.611343 Ha +@@ ELECTROSTATIC = -7.761333 Ha +@@ VXC = -9.276106 Ha +@@ EXC = -7.188684 Ha +@@ TOTAL ENERGY = -22.956051 Ha +@@ estimated error = 2.79e-08 Ha Charge density mixing: Pulay - quench: [md: 7/20 scf: 4/20 step time: 1.49 scf time: 7.42 secs RMS[dV]: 7.26e-04 ] + quench: [md: 7/20 scf: 4/20 step time: 1.83 scf time: 9.55 secs RMS[dV]: 7.18e-04 ] -Van der Waals correlation energy = 7.958131470e-02 Ha -average potential = 1.83e-16 +Van der Waals correlation energy = 7.958336980e-02 Ha +average potential = 2.47e-17 Davidson converged in 3 steps Davidson converged in 4 steps Davidson converged in 4 steps @@ -3242,82 +3294,82 @@ Davidson converged in 3 steps Davidson converged in 4 steps Davidson converged in 4 steps -FERMI ENERGY = 5.46348128 eV -@@ EIGENVALUE SUM = -1.670410 Ha -@@ ION_ION = -15.612183 Ha -@@ ELECTROSTATIC = -7.760902 Ha -@@ VXC = -9.276197 Ha -@@ EXC = -7.188753 Ha -@@ TOTAL ENERGY = -22.956050 Ha -@@ estimated error = 1.06e-09 Ha +FERMI ENERGY = 5.46278006 eV +@@ EIGENVALUE SUM = -1.670740 Ha +@@ ION_ION = -15.611343 Ha +@@ ELECTROSTATIC = -7.761393 Ha +@@ VXC = -9.276119 Ha +@@ EXC = -7.188694 Ha +@@ TOTAL ENERGY = -22.956051 Ha +@@ estimated error = 1.08e-09 Ha Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 5 0] -12.1053 [2.000] -11.9809 [2.000] -0.4122 [2.000] -0.0296 [2.000] -0.0120 [2.000] -[kpt 0 5 1] 0.5578 [2.000] 1.0502 [2.000] 1.0622 [2.000] 12.2051 [0.000] 14.4170 [0.000] -[kpt 0 5 2] 14.6067 [0.000] 15.4287 [0.000] 15.7221 [0.000] 15.8592 [0.000] 17.1675 [0.000] -[kpt 0 5 3] 17.2167 [0.000] +[kpt 0 5 0] -12.1057 [2.000] -11.9813 [2.000] -0.4126 [2.000] -0.0303 [2.000] -0.0127 [2.000] +[kpt 0 5 1] 0.5573 [2.000] 1.0495 [2.000] 1.0615 [2.000] 12.2042 [0.000] 14.4160 [0.000] +[kpt 0 5 2] 14.6056 [0.000] 15.4275 [0.000] 15.7211 [0.000] 15.8580 [0.000] 17.1662 [0.000] +[kpt 0 5 3] 17.2155 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 5 0] -8.6256 [2.000] -8.5347 [2.000] -5.7330 [2.000] -5.6659 [2.000] -1.2055 [2.000] -[kpt 1 5 1] -1.1733 [2.000] 3.4725 [2.000] 4.0906 [2.000] 8.3933 [0.000] 8.8076 [0.000] -[kpt 1 5 2] 15.3001 [0.000] 15.5050 [0.000] 16.5792 [0.000] 18.4272 [0.000] 19.5739 [0.000] -[kpt 1 5 3] 20.4913 [0.000] +[kpt 1 5 0] -8.6261 [2.000] -8.5352 [2.000] -5.7335 [2.000] -5.6665 [2.000] -1.2061 [2.000] +[kpt 1 5 1] -1.1739 [2.000] 3.4719 [2.000] 4.0899 [2.000] 8.3926 [0.000] 8.8068 [0.000] +[kpt 1 5 2] 15.2990 [0.000] 15.5038 [0.000] 16.5782 [0.000] 18.4261 [0.000] 19.5728 [0.000] +[kpt 1 5 3] 20.4902 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 5 0] -10.6726 [2.000] -10.5608 [2.000] -2.7791 [2.000] -2.7337 [2.000] -0.4438 [2.000] -[kpt 2 5 1] -0.4171 [2.000] 1.2805 [2.000] 2.1614 [2.000] 11.3603 [0.000] 11.6930 [0.000] -[kpt 2 5 2] 13.9786 [0.000] 15.6422 [0.000] 15.8709 [0.000] 17.0575 [0.000] 19.4027 [0.000] -[kpt 2 5 3] 19.7466 [0.000] +[kpt 2 5 0] -10.6730 [2.000] -10.5613 [2.000] -2.7797 [2.000] -2.7344 [2.000] -0.4444 [2.000] +[kpt 2 5 1] -0.4177 [2.000] 1.2801 [2.000] 2.1607 [2.000] 11.3594 [0.000] 11.6920 [0.000] +[kpt 2 5 2] 13.9776 [0.000] 15.6411 [0.000] 15.8698 [0.000] 17.0563 [0.000] 19.4015 [0.000] +[kpt 2 5 3] 19.7453 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 5 0] -12.8336 [2.000] -12.7026 [2.000] -1.2909 [2.000] -0.2849 [2.000] 1.7421 [2.000] -[kpt 3 5 1] 1.7608 [2.000] 2.4062 [2.000] 2.4194 [2.000] 11.3044 [0.000] 14.6840 [0.000] -[kpt 3 5 2] 14.8466 [0.000] 15.0002 [0.000] 16.1701 [0.000] 16.1910 [0.000] 16.4298 [0.000] -[kpt 3 5 3] 16.5729 [0.000] +[kpt 3 5 0] -12.8340 [2.000] -12.7030 [2.000] -1.2912 [2.000] -0.2854 [2.000] 1.7414 [2.000] +[kpt 3 5 1] 1.7600 [2.000] 2.4055 [2.000] 2.4187 [2.000] 11.3035 [0.000] 14.6829 [0.000] +[kpt 3 5 2] 14.8455 [0.000] 14.9989 [0.000] 16.1690 [0.000] 16.1900 [0.000] 16.4287 [0.000] +[kpt 3 5 3] 16.5717 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 5 0] -7.0608 [2.000] -7.0168 [2.000] -6.1461 [2.000] -6.1284 [2.000] -3.4431 [2.000] -[kpt 4 5 1] -3.4019 [2.000] 5.1204 [2.000] 5.4635 [2.000] 7.2869 [0.000] 7.3467 [0.000] -[kpt 4 5 2] 17.2479 [0.000] 17.2995 [0.000] 18.2258 [0.000] 18.9210 [0.000] 19.0283 [0.000] -[kpt 4 5 3] 19.6385 [0.000] +[kpt 4 5 0] -7.0614 [2.000] -7.0174 [2.000] -6.1467 [2.000] -6.1289 [2.000] -3.4436 [2.000] +[kpt 4 5 1] -3.4025 [2.000] 5.1197 [2.000] 5.4628 [2.000] 7.2862 [0.000] 7.3459 [0.000] +[kpt 4 5 2] 17.2471 [0.000] 17.2987 [0.000] 18.2247 [0.000] 18.9197 [0.000] 19.0272 [0.000] +[kpt 4 5 3] 19.6374 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 5 0] -9.9704 [2.000] -9.8650 [2.000] -4.4437 [2.000] -4.3810 [2.000] 0.1302 [2.000] -[kpt 5 5 1] 0.1510 [2.000] 2.0515 [2.000] 2.8573 [2.000] 9.8976 [0.000] 10.3967 [0.000] -[kpt 5 5 2] 13.9691 [0.000] 14.1094 [0.000] 14.9945 [0.000] 17.9418 [0.000] 20.9544 [0.000] -[kpt 5 5 3] 23.8004 [0.000] +[kpt 5 5 0] -9.9709 [2.000] -9.8655 [2.000] -4.4443 [2.000] -4.3816 [2.000] 0.1296 [2.000] +[kpt 5 5 1] 0.1504 [2.000] 2.0510 [2.000] 2.8566 [2.000] 9.8969 [0.000] 10.3958 [0.000] +[kpt 5 5 2] 13.9680 [0.000] 14.1083 [0.000] 14.9935 [0.000] 17.9405 [0.000] 20.9532 [0.000] +[kpt 5 5 3] 22.3953 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 7/20 scf: 5/20 step time: 1.54 scf time: 8.97 secs RMS[dV]: 9.27e-05 ] + quench: [md: 7/20 scf: 5/20 step time: 2.32 scf time: 11.87 secs RMS[dV]: 9.89e-05 ] -Van der Waals correlation energy = 7.958116961e-02 Ha -average potential = -2.42e-16 +Van der Waals correlation energy = 7.958323948e-02 Ha +average potential = -1.80e-16 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -3325,101 +3377,101 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 5.46348516 eV -@@ EIGENVALUE SUM = -1.670406 Ha -@@ ION_ION = -15.612183 Ha -@@ ELECTROSTATIC = -7.760906 Ha -@@ VXC = -9.276197 Ha -@@ EXC = -7.188753 Ha -@@ TOTAL ENERGY = -22.956050 Ha -@@ estimated error = 1.72e-10 Ha -Van der Waals correlation energy = 7.958121253e-02 Ha +FERMI ENERGY = 5.46278483 eV +@@ EIGENVALUE SUM = -1.670735 Ha +@@ ION_ION = -15.611343 Ha +@@ ELECTROSTATIC = -7.761398 Ha +@@ VXC = -9.276120 Ha +@@ EXC = -7.188695 Ha +@@ TOTAL ENERGY = -22.956051 Ha +@@ estimated error = 2.08e-10 Ha +Van der Waals correlation energy = 7.958329871e-02 Ha Charge density mixing: Pulay - quench: [md: 7/20 scf: 6/20 step time: 1.13 scf time: 10.09 secs RMS[dV]: 2.57e-05 ] + quench: [md: 7/20 scf: 6/20 step time: 1.16 scf time: 13.03 secs RMS[dV]: 2.53e-05 ] - Convergence criterion reached: Energy variation (4.10e-11) is lower than threshold (1.00e-10) + Convergence criterion reached: Energy variation (6.78e-11) is lower than threshold (1.00e-10) potential convergence has been achieved. stopping ... -[ 7 7 56 85 ] common_prototypes1.h: -final total energy from eig sum = -22.95605042 Ha +[ 7 7 56 114 ] common_prototypes1.h: +final total energy from eig sum = -22.95605056 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 7 0] -12.1053 [2.000] -11.9809 [2.000] -0.4122 [2.000] -0.0296 [2.000] -0.0120 [2.000] -[kpt 0 7 1] 0.5578 [2.000] 1.0502 [2.000] 1.0622 [2.000] 12.2051 [0.000] 14.4170 [0.000] -[kpt 0 7 2] 14.6067 [0.000] 15.4286 [0.000] 15.7221 [0.000] 15.8592 [0.000] 17.1675 [0.000] -[kpt 0 7 3] 17.2168 [0.000] +[kpt 0 7 0] -12.1057 [2.000] -11.9813 [2.000] -0.4126 [2.000] -0.0303 [2.000] -0.0127 [2.000] +[kpt 0 7 1] 0.5573 [2.000] 1.0495 [2.000] 1.0615 [2.000] 12.2042 [0.000] 14.4160 [0.000] +[kpt 0 7 2] 14.6056 [0.000] 15.4275 [0.000] 15.7211 [0.000] 15.8580 [0.000] 17.1663 [0.000] +[kpt 0 7 3] 17.2155 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 7 0] -8.6256 [2.000] -8.5346 [2.000] -5.7330 [2.000] -5.6659 [2.000] -1.2055 [2.000] -[kpt 1 7 1] -1.1733 [2.000] 3.4725 [2.000] 4.0906 [2.000] 8.3933 [0.000] 8.8076 [0.000] -[kpt 1 7 2] 15.3001 [0.000] 15.5050 [0.000] 16.5792 [0.000] 18.4271 [0.000] 19.5739 [0.000] -[kpt 1 7 3] 20.4911 [0.000] +[kpt 1 7 0] -8.6261 [2.000] -8.5352 [2.000] -5.7335 [2.000] -5.6664 [2.000] -1.2061 [2.000] +[kpt 1 7 1] -1.1739 [2.000] 3.4719 [2.000] 4.0900 [2.000] 8.3926 [0.000] 8.8068 [0.000] +[kpt 1 7 2] 15.2990 [0.000] 15.5038 [0.000] 16.5782 [0.000] 18.4260 [0.000] 19.5728 [0.000] +[kpt 1 7 3] 20.4900 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 7 0] -10.6726 [2.000] -10.5608 [2.000] -2.7791 [2.000] -2.7337 [2.000] -0.4437 [2.000] -[kpt 2 7 1] -0.4171 [2.000] 1.2805 [2.000] 2.1614 [2.000] 11.3603 [0.000] 11.6929 [0.000] -[kpt 2 7 2] 13.9786 [0.000] 15.6422 [0.000] 15.8710 [0.000] 17.0575 [0.000] 19.4027 [0.000] -[kpt 2 7 3] 19.7466 [0.000] +[kpt 2 7 0] -10.6730 [2.000] -10.5613 [2.000] -2.7797 [2.000] -2.7344 [2.000] -0.4443 [2.000] +[kpt 2 7 1] -0.4177 [2.000] 1.2801 [2.000] 2.1607 [2.000] 11.3594 [0.000] 11.6920 [0.000] +[kpt 2 7 2] 13.9776 [0.000] 15.6411 [0.000] 15.8698 [0.000] 17.0562 [0.000] 19.4015 [0.000] +[kpt 2 7 3] 19.7453 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 7 0] -12.8336 [2.000] -12.7026 [2.000] -1.2909 [2.000] -0.2849 [2.000] 1.7421 [2.000] -[kpt 3 7 1] 1.7608 [2.000] 2.4062 [2.000] 2.4194 [2.000] 11.3044 [0.000] 14.6840 [0.000] -[kpt 3 7 2] 14.8466 [0.000] 15.0001 [0.000] 16.1701 [0.000] 16.1910 [0.000] 16.4298 [0.000] -[kpt 3 7 3] 16.5729 [0.000] +[kpt 3 7 0] -12.8339 [2.000] -12.7030 [2.000] -1.2912 [2.000] -0.2854 [2.000] 1.7414 [2.000] +[kpt 3 7 1] 1.7601 [2.000] 2.4055 [2.000] 2.4187 [2.000] 11.3035 [0.000] 14.6829 [0.000] +[kpt 3 7 2] 14.8455 [0.000] 14.9989 [0.000] 16.1690 [0.000] 16.1900 [0.000] 16.4287 [0.000] +[kpt 3 7 3] 16.5717 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 7 0] -7.0608 [2.000] -7.0168 [2.000] -6.1461 [2.000] -6.1284 [2.000] -3.4431 [2.000] -[kpt 4 7 1] -3.4019 [2.000] 5.1204 [2.000] 5.4635 [2.000] 7.2869 [0.000] 7.3467 [0.000] -[kpt 4 7 2] 17.2479 [0.000] 17.2995 [0.000] 18.2258 [0.000] 18.9210 [0.000] 19.0283 [0.000] -[kpt 4 7 3] 19.6384 [0.000] +[kpt 4 7 0] -7.0614 [2.000] -7.0174 [2.000] -6.1466 [2.000] -6.1289 [2.000] -3.4436 [2.000] +[kpt 4 7 1] -3.4024 [2.000] 5.1197 [2.000] 5.4628 [2.000] 7.2862 [0.000] 7.3459 [0.000] +[kpt 4 7 2] 17.2471 [0.000] 17.2987 [0.000] 18.2247 [0.000] 18.9197 [0.000] 19.0272 [0.000] +[kpt 4 7 3] 19.6374 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 7 0] -9.9704 [2.000] -9.8650 [2.000] -4.4437 [2.000] -4.3810 [2.000] 0.1302 [2.000] -[kpt 5 7 1] 0.1510 [2.000] 2.0515 [2.000] 2.8573 [2.000] 9.8976 [0.000] 10.3967 [0.000] -[kpt 5 7 2] 13.9691 [0.000] 14.1094 [0.000] 14.9945 [0.000] 17.9418 [0.000] 20.9544 [0.000] -[kpt 5 7 3] 23.8005 [0.000] +[kpt 5 7 0] -9.9709 [2.000] -9.8655 [2.000] -4.4443 [2.000] -4.3815 [2.000] 0.1296 [2.000] +[kpt 5 7 1] 0.1504 [2.000] 2.0510 [2.000] 2.8566 [2.000] 9.8969 [0.000] 10.3958 [0.000] +[kpt 5 7 2] 13.9680 [0.000] 14.1083 [0.000] 14.9935 [0.000] 17.9404 [0.000] 20.9532 [0.000] +[kpt 5 7 3] 22.3952 [0.000] Total charge in supercell = 16.00000000 -Van der Waals correlation energy = 7.958124582e-02 Ha -Van der Waals correlation energy = 7.958124582e-02 Ha +Van der Waals correlation energy = 7.958333746e-02 Ha +Van der Waals correlation energy = 7.958333746e-02 Ha stress total in unit of kbar - 1.635640 -0.000000 0.000000 - 0.000000 1.635640 0.000000 - 0.000000 0.000000 0.593474 - volume and energy per atom = 9.33710499 -156.16647862 eV + 1.645496 0.000000 -0.000000 + 0.000000 1.645496 -0.000000 + -0.000000 -0.000000 0.613807 + volume and energy per atom = 9.33772533 -156.16647960 eV - Vdd took 0.000075 seconds + Vdd took 0.000094 seconds WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.1 Mb -WriteData: writing took 0.0 seconds, writing speed 89.260 Mbps +WriteData: writing took 0.0 seconds, writing speed 90.304 Mbps WriteRestart: writing took 0.0 seconds @@ -3428,10 +3480,10 @@ WriteRestart: writing took 0.0 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 0.3867642 0.6698952 3.1900000 -0.007 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 2 C 0.3867642 3.3494759 3.1900000 0.008 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 3 C 0.3867642 0.6698952 9.5700000 -0.007 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 4 C 2.7073492 2.0096856 9.5700000 0.006 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 1 C 0.3867642 0.6698952 3.1900000 -0.008 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 2 C 0.3867642 3.3494759 3.1900000 0.009 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 3 C 0.3867642 0.6698952 9.5700000 -0.008 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 4 C 2.7073492 2.0096856 9.5700000 0.007 0.0000000 0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 @@ -3442,26 +3494,33 @@ WriteRestart: writing took 0.0 seconds max FZ = 0.00000000 Ha/a0 (ion 1) max F[x,y,z] = 0.00000000 Ha/a0 max |F| = 0.00000000 Ha/a0 (ion 1) -[ 7 7 56 86 ] common_prototypes1.h: tolerance = 0.00250000 Ha/a0 +[ 7 7 56 115 ] common_prototypes1.h: tolerance = 0.00250000 Ha/a0 cell forces (Ha/bohr) - 0.0003009 -0.0000000 0.0000000 - -0.0001504 0.0002605 0.0000000 - -0.0000000 0.0000000 0.0000379 + 0.0003027 0.0000000 -0.0000000 + -0.0001513 0.0002621 -0.0000000 + 0.0000000 -0.0000000 0.0000392 WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.1 Mb -WriteData: writing took 0.0 seconds, writing speed 89.609 Mbps +WriteData: writing took 0.0 seconds, writing speed 92.360 Mbps WriteRestart: writing took 0.0 seconds relax: ---------- [rlx: 8/20] ---------- - bfgs: New volume = 252.641758 + bfgs: New volume = 252.678652 + + lattice a0: 4.65799248 0.00000000 0.00000000 + lattice a1: -2.32899624 4.03393981 0.00000000 + lattice a2: 0.00000000 0.00000000 13.44746288 + + New cell volume = 252.678652 + bfgs: step accepted - bfgs: energy error = 6.411749e-05 + bfgs: energy error = 6.412537e-05 bfgs: gradient error = 0.000000e+00 - bfgs: cell grad error = 1.111886e-05 + bfgs: cell grad error = 1.118586e-05 -Van der Waals correlation energy = 7.926483965e-02 Ha +Van der Waals correlation energy = 7.927087845e-02 Ha Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -3469,86 +3528,86 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 5.40373610 eV -@@ EIGENVALUE SUM = -1.712482 Ha -@@ ION_ION = -15.561705 Ha -@@ ELECTROSTATIC = -7.767000 Ha -@@ VXC = -9.266215 Ha -@@ EXC = -7.181242 Ha +FERMI ENERGY = 5.40218619 eV +@@ EIGENVALUE SUM = -1.713268 Ha +@@ ION_ION = -15.559045 Ha +@@ ELECTROSTATIC = -7.768852 Ha +@@ VXC = -9.266132 Ha +@@ EXC = -7.181180 Ha @@ TOTAL ENERGY = -22.956213 Ha @@ estimated error = **************** Charge density mixing: Pulay WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.2 Mb -WriteData: writing took 0.0 seconds, writing speed 90.763 Mbps +WriteData: writing took 0.0 seconds, writing speed 89.769 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 0 0] -12.1749 [2.000] -12.0538 [2.000] -0.4531 [2.000] -0.1115 [2.000] -0.0944 [2.000] -[kpt 0 0 1] 0.4974 [2.000] 0.9675 [2.000] 0.9791 [2.000] 12.1907 [0.000] 14.3502 [0.000] -[kpt 0 0 2] 14.5350 [0.000] 15.3675 [0.000] 15.6421 [0.000] 15.8021 [0.000] 17.0853 [0.000] -[kpt 0 0 3] 17.1331 [0.000] +[kpt 0 0 0] -12.1760 [2.000] -12.0550 [2.000] -0.4541 [2.000] -0.1129 [2.000] -0.0959 [2.000] +[kpt 0 0 1] 0.4959 [2.000] 0.9661 [2.000] 0.9777 [2.000] 12.1884 [0.000] 14.3484 [0.000] +[kpt 0 0 2] 14.5331 [0.000] 15.3651 [0.000] 15.6402 [0.000] 15.7993 [0.000] 17.0832 [0.000] +[kpt 0 0 3] 17.1310 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 0 0] -8.6985 [2.000] -8.6102 [2.000] -5.8082 [2.000] -5.7431 [2.000] -1.2857 [2.000] -[kpt 1 0 1] -1.2544 [2.000] 3.4245 [2.000] 4.0292 [2.000] 8.3399 [0.000] 8.7449 [0.000] -[kpt 1 0 2] 15.2267 [0.000] 15.4274 [0.000] 16.5627 [0.000] 18.3938 [0.000] 19.5470 [0.000] -[kpt 1 0 3] 20.4547 [0.000] +[kpt 1 0 0] -8.6998 [2.000] -8.6115 [2.000] -5.8095 [2.000] -5.7444 [2.000] -1.2870 [2.000] +[kpt 1 0 1] -1.2558 [2.000] 3.4233 [2.000] 4.0276 [2.000] 8.3385 [0.000] 8.7432 [0.000] +[kpt 1 0 2] 15.2248 [0.000] 15.4253 [0.000] 16.5605 [0.000] 18.3915 [0.000] 19.5449 [0.000] +[kpt 1 0 3] 20.4524 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 0 0] -10.7434 [2.000] -10.6347 [2.000] -2.8577 [2.000] -2.8137 [2.000] -0.5246 [2.000] -[kpt 2 0 1] -0.4988 [2.000] 1.2374 [2.000] 2.1000 [2.000] 11.3012 [0.000] 11.6257 [0.000] -[kpt 2 0 2] 13.9633 [0.000] 15.5676 [0.000] 15.7922 [0.000] 17.0187 [0.000] 19.3280 [0.000] -[kpt 2 0 3] 19.6624 [0.000] +[kpt 2 0 0] -10.7446 [2.000] -10.6360 [2.000] -2.8590 [2.000] -2.8151 [2.000] -0.5259 [2.000] +[kpt 2 0 1] -0.5001 [2.000] 1.2363 [2.000] 2.0984 [2.000] 11.2996 [0.000] 11.6239 [0.000] +[kpt 2 0 2] 13.9610 [0.000] 15.5657 [0.000] 15.7901 [0.000] 17.0156 [0.000] 19.3260 [0.000] +[kpt 2 0 3] 19.6602 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 0 0] -12.9025 [2.000] -12.7751 [2.000] -1.3307 [2.000] -0.3448 [2.000] 1.6584 [2.000] -[kpt 3 0 1] 1.6765 [2.000] 2.3214 [2.000] 2.3343 [2.000] 11.2899 [0.000] 14.6167 [0.000] -[kpt 3 0 2] 14.7663 [0.000] 14.9468 [0.000] 16.0873 [0.000] 16.1076 [0.000] 16.3573 [0.000] -[kpt 3 0 3] 16.4966 [0.000] +[kpt 3 0 0] -12.9036 [2.000] -12.7763 [2.000] -1.3317 [2.000] -0.3463 [2.000] 1.6569 [2.000] +[kpt 3 0 1] 1.6750 [2.000] 2.3200 [2.000] 2.3328 [2.000] 11.2876 [0.000] 14.6145 [0.000] +[kpt 3 0 2] 14.7644 [0.000] 14.9438 [0.000] 16.0854 [0.000] 16.1057 [0.000] 16.3554 [0.000] +[kpt 3 0 3] 16.4946 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 0 0] -7.1361 [2.000] -7.0934 [2.000] -6.2219 [2.000] -6.2047 [2.000] -3.5198 [2.000] -[kpt 4 0 1] -3.4799 [2.000] 5.0687 [2.000] 5.4037 [2.000] 7.2286 [0.000] 7.2868 [0.000] -[kpt 4 0 2] 17.2245 [0.000] 17.2698 [0.000] 18.1703 [0.000] 18.8394 [0.000] 18.9906 [0.000] -[kpt 4 0 3] 19.6025 [0.000] +[kpt 4 0 0] -7.1374 [2.000] -7.0948 [2.000] -6.2232 [2.000] -6.2060 [2.000] -3.5210 [2.000] +[kpt 4 0 1] -3.4812 [2.000] 5.0673 [2.000] 5.4022 [2.000] 7.2270 [0.000] 7.2852 [0.000] +[kpt 4 0 2] 17.2228 [0.000] 17.2680 [0.000] 18.1683 [0.000] 18.8371 [0.000] 18.9884 [0.000] +[kpt 4 0 3] 19.6002 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 0 0] -10.0420 [2.000] -9.9395 [2.000] -4.5202 [2.000] -4.4592 [2.000] 0.0479 [2.000] -[kpt 5 0 1] 0.0680 [2.000] 2.0067 [2.000] 2.7957 [2.000] 9.8440 [0.000] 10.3315 [0.000] -[kpt 5 0 2] 13.8968 [0.000] 14.0348 [0.000] 14.9756 [0.000] 17.9030 [0.000] 20.9248 [0.000] -[kpt 5 0 3] 23.7098 [0.000] +[kpt 5 0 0] -10.0432 [2.000] -9.9408 [2.000] -4.5215 [2.000] -4.4606 [2.000] 0.0465 [2.000] +[kpt 5 0 1] 0.0666 [2.000] 2.0056 [2.000] 2.7941 [2.000] 9.8424 [0.000] 10.3297 [0.000] +[kpt 5 0 2] 13.8949 [0.000] 14.0328 [0.000] 14.9733 [0.000] 17.8999 [0.000] 20.9227 [0.000] +[kpt 5 0 3] 22.3502 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 8/20 scf: 0/20 step time: 0.98 scf time: 1.07 secs RMS[dV]: ******** ] + quench: [md: 8/20 scf: 0/20 step time: 1.27 scf time: 1.36 secs RMS[dV]: ******** ] -Van der Waals correlation energy = 7.952846845e-02 Ha -average potential = 4.44e-17 +Van der Waals correlation energy = 7.953425349e-02 Ha +average potential = -5.43e-17 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -3556,20 +3615,20 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 5.42568195 eV -@@ EIGENVALUE SUM = -1.693716 Ha -@@ ION_ION = -15.561705 Ha -@@ ELECTROSTATIC = -7.787198 Ha -@@ VXC = -9.272328 Ha -@@ EXC = -7.185795 Ha +FERMI ENERGY = 5.42410313 eV +@@ EIGENVALUE SUM = -1.694529 Ha +@@ ION_ION = -15.559045 Ha +@@ ELECTROSTATIC = -7.789023 Ha +@@ VXC = -9.272238 Ha +@@ EXC = -7.185727 Ha @@ TOTAL ENERGY = -22.956085 Ha -@@ estimated error = 6.13e-05 Ha +@@ estimated error = 6.12e-05 Ha Charge density mixing: Pulay - quench: [md: 8/20 scf: 1/20 step time: 1.01 scf time: 2.08 secs RMS[dV]: 2.56e-03 ] + quench: [md: 8/20 scf: 1/20 step time: 1.65 scf time: 3.01 secs RMS[dV]: 2.56e-03 ] -Van der Waals correlation energy = 7.968100196e-02 Ha -average potential = 9.87e-18 +Van der Waals correlation energy = 7.968627296e-02 Ha +average potential = 1.06e-16 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -3577,247 +3636,247 @@ Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 2 steps -FERMI ENERGY = 5.43772319 eV -@@ EIGENVALUE SUM = -1.683605 Ha -@@ ION_ION = -15.561705 Ha -@@ ELECTROSTATIC = -7.798048 Ha -@@ VXC = -9.275634 Ha -@@ EXC = -7.188329 Ha +FERMI ENERGY = 5.43609574 eV +@@ EIGENVALUE SUM = -1.684464 Ha +@@ ION_ION = -15.559045 Ha +@@ ELECTROSTATIC = -7.799825 Ha +@@ VXC = -9.275531 Ha +@@ EXC = -7.188251 Ha @@ TOTAL ENERGY = -22.956053 Ha -@@ estimated error = 7.69e-06 Ha +@@ estimated error = 7.64e-06 Ha Charge density mixing: Pulay - quench: [md: 8/20 scf: 2/20 step time: 1.17 scf time: 3.25 secs RMS[dV]: 1.36e-03 ] + quench: [md: 8/20 scf: 2/20 step time: 1.95 scf time: 4.97 secs RMS[dV]: 1.36e-03 ] -Van der Waals correlation energy = 7.967413011e-02 Ha -average potential = -4.93e-17 +Van der Waals correlation energy = 7.967974397e-02 Ha +average potential = -2.12e-16 +Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 5.43668588 eV -@@ EIGENVALUE SUM = -1.684670 Ha -@@ ION_ION = -15.561705 Ha -@@ ELECTROSTATIC = -7.796922 Ha -@@ VXC = -9.275324 Ha -@@ EXC = -7.188079 Ha +FERMI ENERGY = 5.43508356 eV +@@ EIGENVALUE SUM = -1.685504 Ha +@@ ION_ION = -15.559045 Ha +@@ ELECTROSTATIC = -7.798726 Ha +@@ VXC = -9.275229 Ha +@@ EXC = -7.188006 Ha @@ TOTAL ENERGY = -22.956052 Ha -@@ estimated error = 2.29e-07 Ha +@@ estimated error = 2.23e-07 Ha Charge density mixing: Pulay - quench: [md: 8/20 scf: 3/20 step time: 1.00 scf time: 4.25 secs RMS[dV]: 2.32e-04 ] + quench: [md: 8/20 scf: 3/20 step time: 1.63 scf time: 6.60 secs RMS[dV]: 2.38e-04 ] -Van der Waals correlation energy = 7.968011208e-02 Ha -average potential = -9.87e-18 -Davidson converged in 2 steps +Van der Waals correlation energy = 7.968591072e-02 Ha +average potential = 1.53e-16 Davidson converged in 2 steps +Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 2 steps -FERMI ENERGY = 5.43661893 eV -@@ EIGENVALUE SUM = -1.684897 Ha -@@ ION_ION = -15.561705 Ha -@@ ELECTROSTATIC = -7.796689 Ha -@@ VXC = -9.275276 Ha -@@ EXC = -7.188037 Ha +FERMI ENERGY = 5.43505476 eV +@@ EIGENVALUE SUM = -1.685690 Ha +@@ ION_ION = -15.559045 Ha +@@ ELECTROSTATIC = -7.798535 Ha +@@ VXC = -9.275192 Ha +@@ EXC = -7.187973 Ha @@ TOTAL ENERGY = -22.956051 Ha -@@ estimated error = 3.71e-08 Ha +@@ estimated error = 3.53e-08 Ha Charge density mixing: Pulay - quench: [md: 8/20 scf: 4/20 step time: 1.28 scf time: 5.53 secs RMS[dV]: 3.15e-04 ] + quench: [md: 8/20 scf: 4/20 step time: 1.56 scf time: 8.16 secs RMS[dV]: 3.15e-04 ] -Van der Waals correlation energy = 7.968187901e-02 Ha -average potential = -1.60e-16 +Van der Waals correlation energy = 7.968748521e-02 Ha +average potential = -1.41e-16 Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 3 steps -FERMI ENERGY = 5.43682544 eV -@@ EIGENVALUE SUM = -1.684710 Ha -@@ ION_ION = -15.561705 Ha -@@ ELECTROSTATIC = -7.796887 Ha -@@ VXC = -9.275333 Ha -@@ EXC = -7.188082 Ha +FERMI ENERGY = 5.43523751 eV +@@ EIGENVALUE SUM = -1.685526 Ha +@@ ION_ION = -15.559045 Ha +@@ ELECTROSTATIC = -7.798710 Ha +@@ VXC = -9.275242 Ha +@@ EXC = -7.188013 Ha @@ TOTAL ENERGY = -22.956051 Ha -@@ estimated error = 4.96e-09 Ha +@@ estimated error = 3.85e-09 Ha Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 5 0] -12.1272 [2.000] -12.0049 [2.000] -0.4308 [2.000] -0.0548 [2.000] -0.0376 [2.000] -[kpt 0 5 1] 0.5285 [2.000] 1.0252 [2.000] 1.0369 [2.000] 12.1607 [0.000] 14.3902 [0.000] -[kpt 0 5 2] 14.5771 [0.000] 15.3847 [0.000] 15.6927 [0.000] 15.8113 [0.000] 17.1376 [0.000] -[kpt 0 5 3] 17.1861 [0.000] +[kpt 0 5 0] -12.1284 [2.000] -12.0062 [2.000] -0.4318 [2.000] -0.0564 [2.000] -0.0391 [2.000] +[kpt 0 5 1] 0.5269 [2.000] 1.0237 [2.000] 1.0354 [2.000] 12.1582 [0.000] 14.3884 [0.000] +[kpt 0 5 2] 14.5751 [0.000] 15.3821 [0.000] 15.6907 [0.000] 15.8085 [0.000] 17.1355 [0.000] +[kpt 0 5 3] 17.1839 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 5 0] -8.6487 [2.000] -8.5594 [2.000] -5.7564 [2.000] -5.6906 [2.000] -1.2297 [2.000] -[kpt 1 5 1] -1.1981 [2.000] 3.4515 [2.000] 4.0624 [2.000] 8.3693 [0.000] 8.7788 [0.000] -[kpt 1 5 2] 15.2723 [0.000] 15.4741 [0.000] 16.5393 [0.000] 18.3853 [0.000] 19.5368 [0.000] -[kpt 1 5 3] 20.4511 [0.000] +[kpt 1 5 0] -8.6500 [2.000] -8.5607 [2.000] -5.7578 [2.000] -5.6920 [2.000] -1.2311 [2.000] +[kpt 1 5 1] -1.1996 [2.000] 3.4502 [2.000] 4.0607 [2.000] 8.3678 [0.000] 8.7771 [0.000] +[kpt 1 5 2] 15.2704 [0.000] 15.4720 [0.000] 16.5369 [0.000] 18.3828 [0.000] 19.5345 [0.000] +[kpt 1 5 3] 20.4487 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 5 0] -10.6949 [2.000] -10.5851 [2.000] -2.8035 [2.000] -2.7590 [2.000] -0.4682 [2.000] -[kpt 2 5 1] -0.4421 [2.000] 1.2612 [2.000] 2.1320 [2.000] 11.3353 [0.000] 11.6637 [0.000] -[kpt 2 5 2] 13.9359 [0.000] 15.6138 [0.000] 15.8398 [0.000] 17.0004 [0.000] 19.3732 [0.000] -[kpt 2 5 3] 19.7144 [0.000] +[kpt 2 5 0] -10.6961 [2.000] -10.5864 [2.000] -2.8049 [2.000] -2.7605 [2.000] -0.4696 [2.000] +[kpt 2 5 1] -0.4435 [2.000] 1.2601 [2.000] 2.1304 [2.000] 11.3337 [0.000] 11.6618 [0.000] +[kpt 2 5 2] 13.9335 [0.000] 15.6118 [0.000] 15.8377 [0.000] 16.9971 [0.000] 19.3711 [0.000] +[kpt 2 5 3] 19.7121 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 5 0] -12.8553 [2.000] -12.7266 [2.000] -1.3091 [2.000] -0.3142 [2.000] 1.7166 [2.000] -[kpt 3 5 1] 1.7349 [2.000] 2.3807 [2.000] 2.3937 [2.000] 11.2593 [0.000] 14.6432 [0.000] -[kpt 3 5 2] 14.8175 [0.000] 14.9477 [0.000] 16.1416 [0.000] 16.1622 [0.000] 16.4016 [0.000] -[kpt 3 5 3] 16.5424 [0.000] +[kpt 3 5 0] -12.8564 [2.000] -12.7278 [2.000] -1.3101 [2.000] -0.3158 [2.000] 1.7150 [2.000] +[kpt 3 5 1] 1.7333 [2.000] 2.3791 [2.000] 2.3921 [2.000] 11.2568 [0.000] 14.6407 [0.000] +[kpt 3 5 2] 14.8156 [0.000] 14.9448 [0.000] 16.1397 [0.000] 16.1603 [0.000] 16.3996 [0.000] +[kpt 3 5 3] 16.5403 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 5 0] -7.0849 [2.000] -7.0417 [2.000] -6.1701 [2.000] -6.1526 [2.000] -3.4664 [2.000] -[kpt 4 5 1] -3.4261 [2.000] 5.0979 [2.000] 5.4368 [2.000] 7.2613 [0.000] 7.3196 [0.000] -[kpt 4 5 2] 17.2205 [0.000] 17.2700 [0.000] 18.1951 [0.000] 18.8870 [0.000] 18.9907 [0.000] -[kpt 4 5 3] 19.5989 [0.000] +[kpt 4 5 0] -7.0863 [2.000] -7.0431 [2.000] -6.1714 [2.000] -6.1540 [2.000] -3.4677 [2.000] +[kpt 4 5 1] -3.4274 [2.000] 5.0966 [2.000] 5.4352 [2.000] 7.2597 [0.000] 7.3180 [0.000] +[kpt 4 5 2] 17.2188 [0.000] 17.2681 [0.000] 18.1931 [0.000] 18.8847 [0.000] 18.9884 [0.000] +[kpt 4 5 3] 19.5965 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 5 0] -9.9930 [2.000] -9.8895 [2.000] -4.4675 [2.000] -4.4060 [2.000] 0.1056 [2.000] -[kpt 5 5 1] 0.1259 [2.000] 2.0316 [2.000] 2.8282 [2.000] 9.8739 [0.000] 10.3669 [0.000] -[kpt 5 5 2] 13.9411 [0.000] 14.0787 [0.000] 14.9520 [0.000] 17.8851 [0.000] 20.9213 [0.000] -[kpt 5 5 3] 23.7690 [0.000] +[kpt 5 5 0] -9.9942 [2.000] -9.8908 [2.000] -4.4689 [2.000] -4.4074 [2.000] 0.1041 [2.000] +[kpt 5 5 1] 0.1245 [2.000] 2.0304 [2.000] 2.8266 [2.000] 9.8724 [0.000] 10.3650 [0.000] +[kpt 5 5 2] 13.9392 [0.000] 14.0767 [0.000] 14.9496 [0.000] 17.8818 [0.000] 20.9190 [0.000] +[kpt 5 5 3] 22.3542 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 8/20 scf: 5/20 step time: 1.13 scf time: 6.66 secs RMS[dV]: 1.18e-05 ] + quench: [md: 8/20 scf: 5/20 step time: 1.60 scf time: 9.76 secs RMS[dV]: 1.12e-05 ] -Van der Waals correlation energy = 7.968221924e-02 Ha -average potential = -1.65e-16 +Van der Waals correlation energy = 7.968779259e-02 Ha +average potential = -4.69e-17 Davidson converged in 3 steps Davidson converged in 4 steps Davidson converged in 4 steps Davidson converged in 3 steps Davidson converged in 4 steps -Davidson converged in 4 steps +Davidson converged in 3 steps -FERMI ENERGY = 5.43688167 eV -@@ EIGENVALUE SUM = -1.684660 Ha -@@ ION_ION = -15.561705 Ha -@@ ELECTROSTATIC = -7.796941 Ha -@@ VXC = -9.275349 Ha -@@ EXC = -7.188095 Ha +FERMI ENERGY = 5.43528859 eV +@@ EIGENVALUE SUM = -1.685480 Ha +@@ ION_ION = -15.559045 Ha +@@ ELECTROSTATIC = -7.798758 Ha +@@ VXC = -9.275256 Ha +@@ EXC = -7.188025 Ha @@ TOTAL ENERGY = -22.956051 Ha -@@ estimated error = 2.07e-10 Ha -Van der Waals correlation energy = 7.968194432e-02 Ha +@@ estimated error = 1.65e-10 Ha +Van der Waals correlation energy = 7.968752783e-02 Ha Charge density mixing: Pulay - quench: [md: 8/20 scf: 6/20 step time: 1.55 scf time: 8.21 secs RMS[dV]: 1.96e-05 ] + quench: [md: 8/20 scf: 6/20 step time: 1.71 scf time: 11.47 secs RMS[dV]: 2.24e-05 ] - Convergence criterion reached: Energy variation (4.46e-11) is lower than threshold (1.00e-10) + Convergence criterion reached: Energy variation (3.91e-11) is lower than threshold (1.00e-10) potential convergence has been achieved. stopping ... -[ 8 7 63 94 ] common_prototypes1.h: -final total energy from eig sum = -22.95605110 Ha +[ 8 7 63 127 ] common_prototypes1.h: +final total energy from eig sum = -22.95605121 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 7 0] -12.1271 [2.000] -12.0049 [2.000] -0.4307 [2.000] -0.0547 [2.000] -0.0375 [2.000] -[kpt 0 7 1] 0.5286 [2.000] 1.0253 [2.000] 1.0370 [2.000] 12.1607 [0.000] 14.3903 [0.000] -[kpt 0 7 2] 14.5772 [0.000] 15.3848 [0.000] 15.6928 [0.000] 15.8114 [0.000] 17.1377 [0.000] -[kpt 0 7 3] 17.1862 [0.000] +[kpt 0 7 0] -12.1283 [2.000] -12.0061 [2.000] -0.4318 [2.000] -0.0563 [2.000] -0.0390 [2.000] +[kpt 0 7 1] 0.5269 [2.000] 1.0238 [2.000] 1.0355 [2.000] 12.1582 [0.000] 14.3885 [0.000] +[kpt 0 7 2] 14.5752 [0.000] 15.3821 [0.000] 15.6908 [0.000] 15.8086 [0.000] 17.1356 [0.000] +[kpt 0 7 3] 17.1840 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 7 0] -8.6486 [2.000] -8.5593 [2.000] -5.7563 [2.000] -5.6905 [2.000] -1.2296 [2.000] -[kpt 1 7 1] -1.1980 [2.000] 3.4515 [2.000] 4.0624 [2.000] 8.3694 [0.000] 8.7789 [0.000] -[kpt 1 7 2] 15.2724 [0.000] 15.4741 [0.000] 16.5393 [0.000] 18.3854 [0.000] 19.5368 [0.000] -[kpt 1 7 3] 20.4511 [0.000] +[kpt 1 7 0] -8.6499 [2.000] -8.5607 [2.000] -5.7577 [2.000] -5.6919 [2.000] -1.2310 [2.000] +[kpt 1 7 1] -1.1995 [2.000] 3.4503 [2.000] 4.0608 [2.000] 8.3679 [0.000] 8.7771 [0.000] +[kpt 1 7 2] 15.2704 [0.000] 15.4720 [0.000] 16.5369 [0.000] 18.3829 [0.000] 19.5345 [0.000] +[kpt 1 7 3] 20.4487 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 7 0] -10.6948 [2.000] -10.5850 [2.000] -2.8034 [2.000] -2.7589 [2.000] -0.4681 [2.000] -[kpt 2 7 1] -0.4420 [2.000] 1.2612 [2.000] 2.1321 [2.000] 11.3354 [0.000] 11.6637 [0.000] -[kpt 2 7 2] 13.9359 [0.000] 15.6139 [0.000] 15.8399 [0.000] 17.0004 [0.000] 19.3732 [0.000] -[kpt 2 7 3] 19.7144 [0.000] +[kpt 2 7 0] -10.6960 [2.000] -10.5863 [2.000] -2.8048 [2.000] -2.7604 [2.000] -0.4695 [2.000] +[kpt 2 7 1] -0.4434 [2.000] 1.2601 [2.000] 2.1305 [2.000] 11.3338 [0.000] 11.6618 [0.000] +[kpt 2 7 2] 13.9335 [0.000] 15.6119 [0.000] 15.8378 [0.000] 16.9971 [0.000] 19.3711 [0.000] +[kpt 2 7 3] 19.7122 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 7 0] -12.8552 [2.000] -12.7265 [2.000] -1.3091 [2.000] -0.3141 [2.000] 1.7167 [2.000] -[kpt 3 7 1] 1.7350 [2.000] 2.3808 [2.000] 2.3938 [2.000] 11.2593 [0.000] 14.6432 [0.000] -[kpt 3 7 2] 14.8176 [0.000] 14.9478 [0.000] 16.1417 [0.000] 16.1623 [0.000] 16.4017 [0.000] -[kpt 3 7 3] 16.5424 [0.000] +[kpt 3 7 0] -12.8563 [2.000] -12.7278 [2.000] -1.3101 [2.000] -0.3157 [2.000] 1.7151 [2.000] +[kpt 3 7 1] 1.7334 [2.000] 2.3793 [2.000] 2.3922 [2.000] 11.2568 [0.000] 14.6407 [0.000] +[kpt 3 7 2] 14.8157 [0.000] 14.9448 [0.000] 16.1398 [0.000] 16.1603 [0.000] 16.3997 [0.000] +[kpt 3 7 3] 16.5404 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 7 0] -7.0848 [2.000] -7.0416 [2.000] -6.1700 [2.000] -6.1526 [2.000] -3.4663 [2.000] -[kpt 4 7 1] -3.4260 [2.000] 5.0980 [2.000] 5.4369 [2.000] 7.2613 [0.000] 7.3197 [0.000] -[kpt 4 7 2] 17.2205 [0.000] 17.2700 [0.000] 18.1952 [0.000] 18.8871 [0.000] 18.9907 [0.000] -[kpt 4 7 3] 19.5989 [0.000] +[kpt 4 7 0] -7.0862 [2.000] -7.0431 [2.000] -6.1713 [2.000] -6.1539 [2.000] -3.4676 [2.000] +[kpt 4 7 1] -3.4273 [2.000] 5.0966 [2.000] 5.4353 [2.000] 7.2598 [0.000] 7.3181 [0.000] +[kpt 4 7 2] 17.2188 [0.000] 17.2681 [0.000] 18.1931 [0.000] 18.8847 [0.000] 18.9884 [0.000] +[kpt 4 7 3] 19.5965 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 7 0] -9.9929 [2.000] -9.8894 [2.000] -4.4674 [2.000] -4.4059 [2.000] 0.1057 [2.000] -[kpt 5 7 1] 0.1260 [2.000] 2.0316 [2.000] 2.8283 [2.000] 9.8740 [0.000] 10.3670 [0.000] -[kpt 5 7 2] 13.9412 [0.000] 14.0788 [0.000] 14.9520 [0.000] 17.8851 [0.000] 20.9213 [0.000] -[kpt 5 7 3] 23.7691 [0.000] +[kpt 5 7 0] -9.9942 [2.000] -9.8907 [2.000] -4.4688 [2.000] -4.4073 [2.000] 0.1042 [2.000] +[kpt 5 7 1] 0.1246 [2.000] 2.0305 [2.000] 2.8266 [2.000] 9.8725 [0.000] 10.3651 [0.000] +[kpt 5 7 2] 13.9393 [0.000] 14.0768 [0.000] 14.9495 [0.000] 17.8818 [0.000] 20.9191 [0.000] +[kpt 5 7 3] 22.3541 [0.000] Total charge in supercell = 16.00000000 -Van der Waals correlation energy = 7.968205563e-02 Ha -Van der Waals correlation energy = 7.968205563e-02 Ha +Van der Waals correlation energy = 7.968763139e-02 Ha +Van der Waals correlation energy = 7.968763139e-02 Ha stress total in unit of kbar - 0.335513 0.000000 0.000000 - 0.000000 0.335513 -0.000000 - -0.000000 -0.000000 -0.002538 - volume and energy per atom = 9.35941151 -156.16648325 eV + 0.318066 0.000000 0.000000 + 0.000000 0.318066 0.000000 + -0.000000 -0.000000 -0.011522 + volume and energy per atom = 9.36077827 -156.16648401 eV - Vdd took 0.000075 seconds + Vdd took 0.000091 seconds WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.1 Mb -WriteData: writing took 0.0 seconds, writing speed 88.012 Mbps +WriteData: writing took 0.0 seconds, writing speed 91.517 Mbps WriteRestart: writing took 0.0 seconds @@ -3826,10 +3885,10 @@ WriteRestart: writing took 0.0 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 0.3867642 0.6698952 3.1900000 -0.006 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 2 C 0.3867642 3.3494759 3.1900000 0.007 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 3 C 0.3867642 0.6698952 9.5700000 -0.007 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 4 C 2.7073492 2.0096856 9.5700000 0.006 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 1 C 0.3867642 0.6698952 3.1900000 -0.007 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 2 C 0.3867642 3.3494759 3.1900000 0.008 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 3 C 0.3867642 0.6698952 9.5700000 -0.008 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 4 C 2.7073492 2.0096856 9.5700000 0.007 0.0000000 0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 @@ -3840,41 +3899,41 @@ WriteRestart: writing took 0.0 seconds max FZ = 0.00000000 Ha/a0 (ion 1) max F[x,y,z] = 0.00000000 Ha/a0 max |F| = 0.00000000 Ha/a0 (ion 1) -[ 8 7 63 95 ] common_prototypes1.h: tolerance = 0.00250000 Ha/a0 +[ 8 7 63 128 ] common_prototypes1.h: tolerance = 0.00250000 Ha/a0 cell forces (Ha/bohr) - 0.0000619 0.0000000 0.0000000 - -0.0000309 0.0000536 -0.0000000 - 0.0000000 -0.0000000 -0.0000002 + 0.0000586 0.0000000 0.0000000 + -0.0000293 0.0000508 0.0000000 + -0.0000000 -0.0000000 -0.0000007 WriteRestart: Restart file Waves/wave.out opened... WriteData: total size of each of the 16 files = 2.1 Mb -WriteData: writing took 0.0 seconds, writing speed 88.825 Mbps +WriteData: writing took 0.0 seconds, writing speed 90.414 Mbps WriteRestart: writing took 0.0 seconds force convergence has been achieved. stopping ... - Final volume = 252.641758 + Final volume = 252.678652 --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 95.01 13.57 +1-TOTAL 127.70 18.24 ----------------------------------------------------------------------------- - 1-TOTAL: Init 1.58 0.23 - 1-TOTAL: run 93.43 13.35 + 1-TOTAL: Init 6.31 0.90 + 1-TOTAL: run 121.39 17.34 --------------------------------------------------------------------------- 1-TOTAL: run: Force 1.23 0.18 - 1-TOTAL: run: ReinitIonicPotentials 0.91 0.13 - 1-TOTAL: run: Scf steps 83.11 11.87 + 1-TOTAL: run: ReinitIonicPotentials 0.97 0.14 + 1-TOTAL: run: Scf steps 107.57 15.37 2-Force 1.23 0.18 ----------------------------------------------------------------------------- 2-Force: core correction 0.00 0.00 - 2-Force: corrections 0.61 0.09 + 2-Force: corrections 0.54 0.08 2-Force: ion-ion 0.04 0.01 2-Force: local 0.07 0.01 - 2-Force: non-local 0.51 0.07 + 2-Force: non-local 0.58 0.08 2-Force: non-local-betaxpsi 0.06 0.01 2-Force: non-local-get gamma 0.00 0.00 2-Force: non-local-nlforce_par_Q 0.04 0.01 @@ -3884,128 +3943,129 @@ force convergence has been achieved. stopping ... 2-Force: non-local-veff grad 0.03 0.00 2-Force: symmetrization 0.00 0.00 -2-Init 1.58 0.23 +2-Init 6.31 0.90 ----------------------------------------------------------------------------- - 2-Init: KpointClass 0.83 0.12 - 2-Init: LcaoGetPsi 0.01 0.00 - 2-Init: LcaoGetRho 0.07 0.01 + 2-Init: KpointClass 0.51 0.07 + 2-Init: LcaoGetPsi 0.02 0.00 + 2-Init: LcaoGetRho 0.06 0.01 2-Init: ReinitIonicPotentials 0.12 0.02 + 2-Init: Vdw-DF kernel gen 4.97 0.71 2-Init: betaxpsi 0.01 0.00 - 2-Init: exchange/correlation 0.26 0.04 - 2-Init: hartree 0.00 0.00 + 2-Init: exchange/correlation 5.07 0.72 + 2-Init: hartree 0.01 0.00 2-Init: normalization 0.00 0.00 2-Init: radial potentials 0.09 0.01 - 2-Init: subdiag 0.14 0.02 + 2-Init: subdiag 0.12 0.02 2-Init: weights 0.01 0.00 - 2-ReInit: weights 0.10 0.01 + 2-ReInit: weights 0.09 0.01 -2-Scf steps 83.11 11.87 +2-Scf steps 107.57 15.37 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 61.81 8.83 - 2-Scf steps: GetNewRho 13.39 1.91 - 2-Scf steps: Hartree 0.48 0.07 - 2-Scf steps: MixRho 0.17 0.02 - 2-Scf steps: exchange/correlation 7.03 1.00 + 2-Scf steps: Davidson 79.93 11.42 + 2-Scf steps: GetNewRho 20.50 2.93 + 2-Scf steps: Hartree 0.46 0.07 + 2-Scf steps: MixRho 0.15 0.02 + 2-Scf steps: exchange/correlation 6.31 0.90 -2-Stress 5.39 0.77 +2-Stress 3.68 0.53 ----------------------------------------------------------------------------- - 2-Stress: Ewald 0.02 0.00 + 2-Stress: Ewald 0.01 0.00 2-Stress: Hartree 0.01 0.00 2-Stress: Loc 0.02 0.00 - 2-Stress: Non-loc 0.35 0.05 + 2-Stress: Non-loc 0.39 0.06 --------------------------------------------------------------------------- 2-Stress: Non-loc: f(st) < psi-beta> 0.00 0.00 - 2-Stress: Non-loc: betaxpsi 0.14 0.02 + 2-Stress: Non-loc: betaxpsi 0.15 0.02 2-Stress: Non-loc: dnmI mat 0.00 0.00 2-Stress: XC Local 0.00 0.00 - 2-Stress: XC gradient 0.89 0.13 - 2-Stress: XC nlcc 0.38 0.05 - 2-Stress: kinetic 1.68 0.24 - 2-Stress: vdW_DF correction 2.04 0.29 + 2-Stress: XC gradient 0.80 0.11 + 2-Stress: XC nlcc 0.32 0.05 + 2-Stress: kinetic 0.07 0.01 + 2-Stress: vdW_DF correction 2.05 0.29 -3-ReinitIonicPotentials 1.03 0.15 +3-ReinitIonicPotentials 1.10 0.16 ----------------------------------------------------------------------------- - 3-ReinitIonicPotentials: GetNlop 0.14 0.02 - 3-ReinitIonicPotentials: GetWeight 0.86 0.12 + 3-ReinitIonicPotentials: GetNlop 0.08 0.01 + 3-ReinitIonicPotentials: GetWeight 0.99 0.14 3-ReinitIonicPotentials: get_QI 0.00 0.00 3-ReinitIonicPotentials: get_qqq 0.00 0.00 3-ReinitIonicPotentials: init_nuc 0.03 0.00 -4-Diagonalization 0.14 0.02 +4-Diagonalization 0.12 0.02 ----------------------------------------------------------------------------- 4-Diagonalization: Eigensolver 0.00 0.00 - 4-Diagonalization: Hpsi 0.09 0.01 + 4-Diagonalization: Hpsi 0.08 0.01 4-Diagonalization: Update orbitals 0.00 0.00 4-Diagonalization: dsygvx/zhegvx/folded 0.00 0.00 4-Diagonalization: lapack 0.00 0.00 - 4-Diagonalization: matrix setup/reduce 0.04 0.01 + 4-Diagonalization: matrix setup/reduce 0.03 0.00 -5-Functional 8.14 1.16 +5-Functional 12.14 1.73 ----------------------------------------------------------------------------- - 5-Functional: apply gradient 0.17 0.02 - 5-Functional: apply laplacian 0.05 0.01 - 5-Functional: libxc 0.15 0.02 - 5-Functional: vxc 8.14 1.16 - 5-Functional: vxc grad 0.39 0.06 + 5-Functional: apply gradient 0.12 0.02 + 5-Functional: apply laplacian 0.04 0.01 + 5-Functional: libxc 0.14 0.02 + 5-Functional: vxc 12.14 1.73 + 5-Functional: vxc grad 0.31 0.04 5-Functional: vxc local 0.11 0.02 - 5-Functional: vxc nonlocal 7.49 1.07 + 5-Functional: vxc nonlocal 11.57 1.65 -6-Davidson 61.81 8.83 +6-Davidson 79.93 11.42 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 3.92 0.56 - 6-Davidson: apply hamiltonian 18.27 2.61 - 6-Davidson: diagonalization 1.06 0.15 - 6-Davidson: generate residuals 0.73 0.10 - 6-Davidson: matrix setup/reduce 11.26 1.61 - 6-Davidson: normalization 6.73 0.96 - 6-Davidson: precondition 19.19 2.74 + 6-Davidson: Betaxpsi 6.77 0.97 + 6-Davidson: apply hamiltonian 18.03 2.58 + 6-Davidson: diagonalization 4.25 0.61 + 6-Davidson: generate residuals 0.70 0.10 + 6-Davidson: matrix setup/reduce 10.63 1.52 + 6-Davidson: normalization 13.06 1.87 + 6-Davidson: precondition 25.90 3.70 6-Davidson: refresh h_psi and s_psi 0.01 0.00 6-Davidson: reset hr,sr,vr 0.00 0.00 - 6-Davidson: rotate orbitals 0.25 0.04 + 6-Davidson: rotate orbitals 0.24 0.03 -AppNls 0.70 0.10 +AppNls 0.61 0.09 ----------------------------------------------------------------------------- - AppNls: data_rearrange 0.02 0.00 + AppNls: data_rearrange 0.01 0.00 --------------------------------------------------------------------------- - AppNls: data_rearrange: alloc and zeros 0.01 0.00 + AppNls: data_rearrange: alloc and zeros 0.00 0.00 AppNls: data_rearrange: dnm 0.00 0.00 AppNls: data_rearrange: sint 0.00 0.00 - AppNls: nv 0.39 0.06 + AppNls: nv 0.43 0.06 AppNls: nv_work 0.00 0.00 -App_gradient 0.32 0.05 +App_gradient 0.19 0.03 -Compute Hpsi 0.09 0.01 +Compute Hpsi 0.08 0.01 ----------------------------------------------------------------------------- Compute Hpsi: AppNls 0.00 0.00 - Compute Hpsi: Threaded Apply H 0.09 0.01 + Compute Hpsi: Threaded Apply H 0.08 0.01 -GlobalSums 0.72 0.10 +GlobalSums 1.19 0.17 -Init 0.75 0.11 +Init 5.80 0.83 -Init Voronoi 0.58 0.08 +Init Voronoi 0.51 0.07 -Mix rho 0.17 0.02 +Mix rho 0.15 0.02 ----------------------------------------------------------------------------- - Mix rho: Pulay 0.17 0.02 + Mix rho: Pulay 0.15 0.02 Orbital 0.03 0.00 ----------------------------------------------------------------------------- Orbital: phase and set 0.03 0.00 Orbital: proj cal 0.03 0.00 -ReInit 0.19 0.03 +ReInit 2.40 0.34 -VhPfft 0.24 0.03 +VhPfft 0.23 0.03 Weight 0.09 0.01 -radial beta 0.06 0.01 +radial beta 0.04 0.01 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 11.53 11.53 11.53 +GlobalSums 18.78 18.78 18.78 -----------------------------------------------------------------------------