From eb51f82cdd116951698324b86dfb1618fa4eac4d Mon Sep 17 00:00:00 2001 From: AndresOrtegaGuerrero <34098967+AndresOrtegaGuerrero@users.noreply.github.com> Date: Tue, 22 Nov 2022 10:21:21 +0100 Subject: [PATCH 01/31] Add more tests for parsers (#167) * Add test for `parse_cp2k_output`. * Add test for `parse_cp2k_output_advanced`. --- test/outputs/cdft_dos_cp2k_6.0.out | 4555 ++++++++++++++++++++++++++++ test/outputs/tddft_cp2k_6.0.out | 4004 ++++++++++++++++++++++++ test/test_parser.py | 35 +- 3 files changed, 8593 insertions(+), 1 deletion(-) create mode 100755 test/outputs/cdft_dos_cp2k_6.0.out create mode 100755 test/outputs/tddft_cp2k_6.0.out diff --git a/test/outputs/cdft_dos_cp2k_6.0.out b/test/outputs/cdft_dos_cp2k_6.0.out new file mode 100755 index 00000000..850b5ef6 --- /dev/null +++ b/test/outputs/cdft_dos_cp2k_6.0.out @@ -0,0 +1,4555 @@ + DBCSR| Multiplication driver BLAS + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 1000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Multiplication size stacks 3 + DBCSR| Number of 3D layers SINGLE + DBCSR| Use MPI memory allocation T + DBCSR| Use RMA algorithm F + DBCSR| Use Communication thread T + DBCSR| Communication thread load 87 + + + **** **** ****** ** PROGRAM STARTED AT 2019-09-26 00:57:58.430 + ***** ** *** *** ** PROGRAM STARTED ON i25r05c03s07 + ** **** ****** PROGRAM STARTED BY di52dem + ***** ** ** ** ** PROGRAM PROCESS ID 9470 + **** ** ******* ** PROGRAM STARTED IN /gpfs/work/pr27sa/di52dem/CHOLE/DOS + + CP2K| version string: CP2K version 6.0 (Development Version) + CP2K| source code revision number: + CP2K| cp2kflags: omp libint fftw3 parallel mpi3 scalapack + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Mo 5. Nov 12:30:51 CET 2018 + CP2K| Program compiled on login10 + CP2K| Program compiled for thin + CP2K| Data directory path /lrz/noarch/src/applications/cp2k/cp2k/cp2k/data + CP2K| Input file name RuTBPZn-1.restart + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name /home/hpc/pr27sa/di52dem/data/BASIS_MOLO + GLOBAL| Potential file name /home/hpc/pr27sa/di52dem/data/GTH_POTENT + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name __STD_INPUT__ + GLOBAL| Method name CP2K + GLOBAL| Project name RuTBPZn + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. SL + GLOBAL| Run type ENERGY + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths F + GLOBAL| Global print level MEDIUM + GLOBAL| Total number of message passing processes 420 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2697 v3 @ 2.60GHz + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 65847228 65847228 65852672 65847590 + MEMORY| MemFree 59271816 59271816 59621200 59424919 + MEMORY| Buffers 0 0 0 0 + MEMORY| Cached 2846444 2788080 2949152 2811576 + MEMORY| Slab 228484 210304 234680 225792 + MEMORY| SReclaimable 33748 32704 44652 35625 + MEMORY| MemLikelyFree 62152008 62152008 62445816 62272121 + + + *** Fundamental physical constants (SI units) *** + + *** Literature: B. J. Mohr and B. N. Taylor, + *** CODATA recommended values of the fundamental physical + *** constants: 2006, Web Version 5.1 + *** http://physics.nist.gov/constants + + Speed of light in vacuum [m/s] 2.99792458000000E+08 + Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 + Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 + Planck constant (h) [J*s] 6.62606896000000E-34 + Planck constant (h-bar) [J*s] 1.05457162825177E-34 + Elementary charge [C] 1.60217648700000E-19 + Electron mass [kg] 9.10938215000000E-31 + Electron g factor [ ] -2.00231930436220E+00 + Proton mass [kg] 1.67262163700000E-27 + Fine-structure constant 7.29735253760000E-03 + Rydberg constant [1/m] 1.09737315685270E+07 + Avogadro constant [1/mol] 6.02214179000000E+23 + Boltzmann constant [J/K] 1.38065040000000E-23 + Atomic mass unit [kg] 1.66053878200000E-27 + Bohr radius [m] 5.29177208590000E-11 + + *** Conversion factors *** + + [u] -> [a.u.] 1.82288848426455E+03 + [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 + [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 + [a.u.] -> [s] 2.41888432650478E-17 + [a.u.] -> [fs] 2.41888432650478E-02 + [a.u.] -> [J] 4.35974393937059E-18 + [a.u.] -> [N] 8.23872205491840E-08 + [a.u.] -> [K] 3.15774647902944E+05 + [a.u.] -> [kJ/mol] 2.62549961709828E+03 + [a.u.] -> [kcal/mol] 6.27509468713739E+02 + [a.u.] -> [Pa] 2.94210107994716E+13 + [a.u.] -> [bar] 2.94210107994716E+08 + [a.u.] -> [atm] 2.90362800883016E+08 + [a.u.] -> [eV] 2.72113838565563E+01 + [a.u.] -> [Hz] 6.57968392072181E+15 + [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 + [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 + + + CELL_TOP| Volume [angstrom^3]: 4122.552 + CELL_TOP| Vector a [angstrom 8.512 0.000 0.000 |a| = 8.512 + CELL_TOP| Vector b [angstrom 0.132 21.844 0.000 |b| = 21.844 + CELL_TOP| Vector c [angstrom -0.115 0.843 22.173 |c| = 22.190 + CELL_TOP| Angle (b,c), alpha [degree]: 87.826 + CELL_TOP| Angle (a,c), beta [degree]: 90.298 + CELL_TOP| Angle (a,b), gamma [degree]: 89.654 + CELL_TOP| Requested initial symmetry: TRICLINIC + CELL_TOP| Numerically orthorhombic: NO + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + CELL| Volume [angstrom^3]: 4122.552 + CELL| Vector a [angstrom]: 8.512 0.000 0.000 |a| = 8.512 + CELL| Vector b [angstrom]: 0.132 21.844 0.000 |b| = 21.844 + CELL| Vector c [angstrom]: -0.115 0.843 22.173 |c| = 22.190 + CELL| Angle (b,c), alpha [degree]: 87.826 + CELL| Angle (a,c), beta [degree]: 90.298 + CELL| Angle (a,b), gamma [degree]: 89.654 + CELL| Requested initial symmetry: TRICLINIC + CELL| Numerically orthorhombic: NO + + CELL_REF| Volume [angstrom^3]: 4122.552 + CELL_REF| Vector a [angstrom 8.512 0.000 0.000 |a| = 8.512 + CELL_REF| Vector b [angstrom 0.132 21.844 0.000 |b| = 21.844 + CELL_REF| Vector c [angstrom -0.115 0.843 22.173 |c| = 22.190 + CELL_REF| Angle (b,c), alpha [degree]: 87.826 + CELL_REF| Angle (a,c), beta [degree]: 90.298 + CELL_REF| Angle (a,b), gamma [degree]: 89.654 + CELL_REF| Requested initial symmetry: TRICLINIC + CELL_REF| Numerically orthorhombic: NO + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000 - 2017) ** + ** ** + ******************************************************************************* + + DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS + DFT| Multiplicity 2 + DFT| Number of spin states 2 + DFT| Charge 1 + DFT| Self-interaction correction (SIC) NO + DFT| Cutoffs: density 1.000000E-10 + DFT| gradient 1.000000E-10 + DFT| tau 1.000000E-10 + DFT| cutoff_smoothing_range 0.000000E+00 + DFT| XC density smoothing NONE + DFT| XC derivatives PW + FUNCTIONAL| ROUTINE=NEW + FUNCTIONAL| PBE: + FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, + FUNCTIONAL| pp. 3865-3868, (1996)sx=0.725sc=1.000{spin polarized} + FUNCTIONAL| PBE_HOLE_T_C_LR: + FUNCTIONAL| {LSD version} + vdW POTENTIAL| Pair Potential + vdW POTENTIAL| DFT-D3 (Version 3.1) + vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) + vdW POTENTIAL| BJ Damping: S. Grimme et al, JCC 32: 1456 (2011) + vdW POTENTIAL| Cutoff Radius [Bohr]: 7.94 + vdW POTENTIAL| s6 Scaling Factor: 1.0000 + vdW POTENTIAL| a1 Damping Factor: 0.4145 + vdW POTENTIAL| s8 Scaling Factor: 1.2177 + vdW POTENTIAL| a2 Damping Factor: 4.8593 + vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 + + QS| Method: GPW + QS| Density plane wave grid type NON-SPHERICAL FULLSPACE + QS| Number of grid levels: 5 + QS| Density cutoff [a.u.]: 350.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 350.0 + QS| 2) grid level 116.7 + QS| 3) grid level 38.9 + QS| 4) grid level 13.0 + QS| 5) grid level 4.3 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 30.0 + QS| Consistent realspace mapping and integration + QS| Interaction thresholds: eps_pgf_orb: 1.0E-31 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-12 + QS| eps_rho_gspace: 1.0E-10 + QS| eps_rho_rspace: 1.0E-10 + QS| eps_gvg_rspace: 1.0E-05 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 1.0E-07 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: H Number of atoms: 48 + + Orbital Basis Set DZVP-MOLOPT-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 3 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 5 + Number of spherical basis functions: 5 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 11.478000 0.129129 + 3.700759 0.177012 + 1.446884 0.141285 + 0.716815 0.245670 + 0.247919 0.094768 + 0.066918 0.004062 + 0.021708 -0.000053 + + 1 2 3s 11.478000 -0.079256 + 3.700759 -0.152992 + 1.446884 0.015066 + 0.716815 -0.331234 + 0.247919 0.210690 + 0.066918 0.058630 + 0.021708 -0.003429 + + 1 3 3px 11.478000 0.325290 + 3.700759 0.187466 + 1.446884 0.443300 + 0.716815 0.267738 + 0.247919 0.088285 + 0.066918 0.019092 + 0.021708 0.000629 + 1 3 3py 11.478000 0.325290 + 3.700759 0.187466 + 1.446884 0.443300 + 0.716815 0.267738 + 0.247919 0.088285 + 0.066918 0.019092 + 0.021708 0.000629 + 1 3 3pz 11.478000 0.325290 + 3.700759 0.187466 + 1.446884 0.443300 + 0.716815 0.267738 + 0.247919 0.088285 + 0.066918 0.019092 + 0.021708 0.000629 + + Auxiliary Fit Basis Set pFIT3 + + Number of orbital shell sets: 4 + Number of orbital shells: 4 + Number of primitive Cartesian functions: 4 + Number of Cartesian basis functions: 6 + Number of spherical basis functions: 6 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 1s 0.113290 0.139173 + + 2 1 1s 0.551250 0.455955 + + 3 1 1s 3.585030 1.856862 + + 4 1 1px 1.000000 1.425411 + 4 1 1py 1.000000 1.425411 + 4 1 1pz 1.000000 1.425411 + + GTH Potential information for GTH-PBE-q1 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 12.500000 + Electronic configuration (s p d ...): 1 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.200000 -4.178900 0.724463 + + 2. Atomic kind: O Number of atoms: 24 + + Orbital Basis Set DZVP-MOLOPT-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 12.015955 -0.284499 + 5.108150 -0.322498 + 2.048398 0.148191 + 0.832382 0.295475 + 0.352316 0.150829 + 0.142977 0.015788 + 0.046761 -0.000019 + + 1 2 3s 12.015955 0.725622 + 5.108150 0.644384 + 2.048398 -0.157350 + 0.832382 -0.853528 + 0.352316 0.146068 + 0.142977 0.153978 + 0.046761 0.000658 + + 1 3 3px 12.015955 1.192141 + 5.108150 1.354170 + 2.048398 0.897267 + 0.832382 0.408839 + 0.352316 0.116648 + 0.142977 0.022184 + 0.046761 0.000308 + 1 3 3py 12.015955 1.192141 + 5.108150 1.354170 + 2.048398 0.897267 + 0.832382 0.408839 + 0.352316 0.116648 + 0.142977 0.022184 + 0.046761 0.000308 + 1 3 3pz 12.015955 1.192141 + 5.108150 1.354170 + 2.048398 0.897267 + 0.832382 0.408839 + 0.352316 0.116648 + 0.142977 0.022184 + 0.046761 0.000308 + + 1 4 4px 12.015955 -1.062381 + 5.108150 -1.285791 + 2.048398 -0.727000 + 0.832382 -0.522764 + 0.352316 0.182681 + 0.142977 0.087560 + 0.046761 0.000981 + 1 4 4py 12.015955 -1.062381 + 5.108150 -1.285791 + 2.048398 -0.727000 + 0.832382 -0.522764 + 0.352316 0.182681 + 0.142977 0.087560 + 0.046761 0.000981 + 1 4 4pz 12.015955 -1.062381 + 5.108150 -1.285791 + 2.048398 -0.727000 + 0.832382 -0.522764 + 0.352316 0.182681 + 0.142977 0.087560 + 0.046761 0.000981 + + 1 5 4dx2 12.015955 1.125955 + 5.108150 1.160468 + 2.048398 0.999335 + 0.832382 0.756334 + 0.352316 0.048604 + 0.142977 0.010378 + 0.046761 -0.000027 + 1 5 4dxy 12.015955 1.950212 + 5.108150 2.009990 + 2.048398 1.730899 + 0.832382 1.310009 + 0.352316 0.084185 + 0.142977 0.017974 + 0.046761 -0.000046 + 1 5 4dxz 12.015955 1.950212 + 5.108150 2.009990 + 2.048398 1.730899 + 0.832382 1.310009 + 0.352316 0.084185 + 0.142977 0.017974 + 0.046761 -0.000046 + 1 5 4dy2 12.015955 1.125955 + 5.108150 1.160468 + 2.048398 0.999335 + 0.832382 0.756334 + 0.352316 0.048604 + 0.142977 0.010378 + 0.046761 -0.000027 + 1 5 4dyz 12.015955 1.950212 + 5.108150 2.009990 + 2.048398 1.730899 + 0.832382 1.310009 + 0.352316 0.084185 + 0.142977 0.017974 + 0.046761 -0.000046 + 1 5 4dz2 12.015955 1.125955 + 5.108150 1.160468 + 2.048398 0.999335 + 0.832382 0.756334 + 0.352316 0.048604 + 0.142977 0.010378 + 0.046761 -0.000027 + + Auxiliary Fit Basis Set pFIT3 + + Number of orbital shell sets: 7 + Number of orbital shells: 7 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 18 + Number of spherical basis functions: 17 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 1s 0.270610 0.267404 + + 2 1 1s 0.884930 0.650267 + + 3 1 1s 8.504090 3.549204 + + 4 1 1px 0.310400 0.330250 + 4 1 1py 0.310400 0.330250 + 4 1 1pz 0.310400 0.330250 + + 5 1 1px 1.382560 2.136954 + 5 1 1py 1.382560 2.136954 + 5 1 1pz 1.382560 2.136954 + + 6 1 1px 6.082640 13.616178 + 6 1 1py 6.082640 13.616178 + 6 1 1pz 6.082640 13.616178 + + 7 1 1dx2 1.000000 1.645923 + 7 1 1dxy 1.000000 2.850822 + 7 1 1dxz 1.000000 2.850822 + 7 1 1dy2 1.000000 1.645923 + 7 1 1dyz 1.000000 2.850822 + 7 1 1dz2 1.000000 1.645923 + + GTH Potential information for GTH-PBE-q6 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 8.360253 + Electronic configuration (s p d ...): 2 4 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.244554 -16.667215 2.487311 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.220956 18.337458 + 1 0.211332 + + 3. Atomic kind: Ru2 Number of atoms: 2 + + Orbital Basis Set TZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 11 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 41 + Number of spherical basis functions: 35 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 2.787486 -0.035911 + 2.671514 1.170562 + 1.595751 -0.495392 + 0.821527 -0.299784 + 0.376346 0.034031 + 0.192697 -0.172662 + 0.068098 0.012654 + + 1 2 3s 2.787486 0.837410 + 2.671514 -1.126161 + 1.595751 0.796690 + 0.821527 0.068723 + 0.376346 0.165037 + 0.192697 -0.256257 + 0.068098 -0.021879 + + 1 3 4s 2.787486 1.543179 + 2.671514 -0.756514 + 1.595751 -0.363038 + 0.821527 -0.436080 + 0.376346 -0.026105 + 0.192697 0.053413 + 0.068098 0.088194 + + 1 4 5s 2.787486 0.424746 + 2.671514 0.484630 + 1.595751 0.264441 + 0.821527 0.033970 + 0.376346 0.022015 + 0.192697 0.024911 + 0.068098 -0.000524 + + 1 5 3px 2.787486 -16.429590 + 2.671514 16.176792 + 1.595751 0.162668 + 0.821527 0.826804 + 0.376346 0.016890 + 0.192697 0.011716 + 0.068098 -0.021048 + 1 5 3py 2.787486 -16.429590 + 2.671514 16.176792 + 1.595751 0.162668 + 0.821527 0.826804 + 0.376346 0.016890 + 0.192697 0.011716 + 0.068098 -0.021048 + 1 5 3pz 2.787486 -16.429590 + 2.671514 16.176792 + 1.595751 0.162668 + 0.821527 0.826804 + 0.376346 0.016890 + 0.192697 0.011716 + 0.068098 -0.021048 + + 1 6 4px 2.787486 0.395319 + 2.671514 0.127618 + 1.595751 -0.584832 + 0.821527 -0.019526 + 0.376346 -0.114199 + 0.192697 -0.050257 + 0.068098 -0.025180 + 1 6 4py 2.787486 0.395319 + 2.671514 0.127618 + 1.595751 -0.584832 + 0.821527 -0.019526 + 0.376346 -0.114199 + 0.192697 -0.050257 + 0.068098 -0.025180 + 1 6 4pz 2.787486 0.395319 + 2.671514 0.127618 + 1.595751 -0.584832 + 0.821527 -0.019526 + 0.376346 -0.114199 + 0.192697 -0.050257 + 0.068098 -0.025180 + + 1 7 5px 2.787486 -0.867403 + 2.671514 -0.444375 + 1.595751 2.239691 + 0.821527 -0.199183 + 0.376346 0.017014 + 0.192697 -0.215277 + 0.068098 0.010057 + 1 7 5py 2.787486 -0.867403 + 2.671514 -0.444375 + 1.595751 2.239691 + 0.821527 -0.199183 + 0.376346 0.017014 + 0.192697 -0.215277 + 0.068098 0.010057 + 1 7 5pz 2.787486 -0.867403 + 2.671514 -0.444375 + 1.595751 2.239691 + 0.821527 -0.199183 + 0.376346 0.017014 + 0.192697 -0.215277 + 0.068098 0.010057 + + 1 8 4dx2 2.787486 16.202439 + 2.671514 -16.379409 + 1.595751 -0.576493 + 0.821527 -0.490476 + 0.376346 -0.080717 + 0.192697 -0.013414 + 0.068098 -0.001331 + 1 8 4dxy 2.787486 28.063448 + 2.671514 -28.369969 + 1.595751 -0.998515 + 0.821527 -0.849530 + 0.376346 -0.139806 + 0.192697 -0.023233 + 0.068098 -0.002306 + 1 8 4dxz 2.787486 28.063448 + 2.671514 -28.369969 + 1.595751 -0.998515 + 0.821527 -0.849530 + 0.376346 -0.139806 + 0.192697 -0.023233 + 0.068098 -0.002306 + 1 8 4dy2 2.787486 16.202439 + 2.671514 -16.379409 + 1.595751 -0.576493 + 0.821527 -0.490476 + 0.376346 -0.080717 + 0.192697 -0.013414 + 0.068098 -0.001331 + 1 8 4dyz 2.787486 28.063448 + 2.671514 -28.369969 + 1.595751 -0.998515 + 0.821527 -0.849530 + 0.376346 -0.139806 + 0.192697 -0.023233 + 0.068098 -0.002306 + 1 8 4dz2 2.787486 16.202439 + 2.671514 -16.379409 + 1.595751 -0.576493 + 0.821527 -0.490476 + 0.376346 -0.080717 + 0.192697 -0.013414 + 0.068098 -0.001331 + + 1 9 5dx2 2.787486 0.151242 + 2.671514 0.186041 + 1.595751 -0.940940 + 0.821527 -0.164269 + 0.376346 -0.061055 + 0.192697 0.057332 + 0.068098 0.008781 + 1 9 5dxy 2.787486 0.261959 + 2.671514 0.322232 + 1.595751 -1.629755 + 0.821527 -0.284523 + 0.376346 -0.105750 + 0.192697 0.099302 + 0.068098 0.015208 + 1 9 5dxz 2.787486 0.261959 + 2.671514 0.322232 + 1.595751 -1.629755 + 0.821527 -0.284523 + 0.376346 -0.105750 + 0.192697 0.099302 + 0.068098 0.015208 + 1 9 5dy2 2.787486 0.151242 + 2.671514 0.186041 + 1.595751 -0.940940 + 0.821527 -0.164269 + 0.376346 -0.061055 + 0.192697 0.057332 + 0.068098 0.008781 + 1 9 5dyz 2.787486 0.261959 + 2.671514 0.322232 + 1.595751 -1.629755 + 0.821527 -0.284523 + 0.376346 -0.105750 + 0.192697 0.099302 + 0.068098 0.015208 + 1 9 5dz2 2.787486 0.151242 + 2.671514 0.186041 + 1.595751 -0.940940 + 0.821527 -0.164269 + 0.376346 -0.061055 + 0.192697 0.057332 + 0.068098 0.008781 + + 1 10 6dx2 2.787486 -0.475809 + 2.671514 -1.241759 + 1.595751 3.432202 + 0.821527 -0.075458 + 0.376346 0.035328 + 0.192697 -0.041668 + 0.068098 0.013519 + 1 10 6dxy 2.787486 -0.824125 + 2.671514 -2.150790 + 1.595751 5.944748 + 0.821527 -0.130696 + 0.376346 0.061190 + 0.192697 -0.072171 + 0.068098 0.023415 + 1 10 6dxz 2.787486 -0.824125 + 2.671514 -2.150790 + 1.595751 5.944748 + 0.821527 -0.130696 + 0.376346 0.061190 + 0.192697 -0.072171 + 0.068098 0.023415 + 1 10 6dy2 2.787486 -0.475809 + 2.671514 -1.241759 + 1.595751 3.432202 + 0.821527 -0.075458 + 0.376346 0.035328 + 0.192697 -0.041668 + 0.068098 0.013519 + 1 10 6dyz 2.787486 -0.824125 + 2.671514 -2.150790 + 1.595751 5.944748 + 0.821527 -0.130696 + 0.376346 0.061190 + 0.192697 -0.072171 + 0.068098 0.023415 + 1 10 6dz2 2.787486 -0.475809 + 2.671514 -1.241759 + 1.595751 3.432202 + 0.821527 -0.075458 + 0.376346 0.035328 + 0.192697 -0.041668 + 0.068098 0.013519 + + 1 11 5fx3 2.787486 4.563982 + 2.671514 -4.395367 + 1.595751 -0.213839 + 0.821527 -0.352058 + 0.376346 -0.065532 + 0.192697 -0.009933 + 0.068098 -0.000516 + 1 11 5fx2y 2.787486 10.205374 + 2.671514 -9.828341 + 1.595751 -0.478159 + 0.821527 -0.787225 + 0.376346 -0.146534 + 0.192697 -0.022211 + 0.068098 -0.001154 + 1 11 5fx2z 2.787486 10.205374 + 2.671514 -9.828341 + 1.595751 -0.478159 + 0.821527 -0.787225 + 0.376346 -0.146534 + 0.192697 -0.022211 + 0.068098 -0.001154 + 1 11 5fxy2 2.787486 10.205374 + 2.671514 -9.828341 + 1.595751 -0.478159 + 0.821527 -0.787225 + 0.376346 -0.146534 + 0.192697 -0.022211 + 0.068098 -0.001154 + 1 11 5fxyz 2.787486 17.676226 + 2.671514 -17.023185 + 1.595751 -0.828196 + 0.821527 -1.363513 + 0.376346 -0.253804 + 0.192697 -0.038471 + 0.068098 -0.001999 + 1 11 5fxz2 2.787486 10.205374 + 2.671514 -9.828341 + 1.595751 -0.478159 + 0.821527 -0.787225 + 0.376346 -0.146534 + 0.192697 -0.022211 + 0.068098 -0.001154 + 1 11 5fy3 2.787486 4.563982 + 2.671514 -4.395367 + 1.595751 -0.213839 + 0.821527 -0.352058 + 0.376346 -0.065532 + 0.192697 -0.009933 + 0.068098 -0.000516 + 1 11 5fy2z 2.787486 10.205374 + 2.671514 -9.828341 + 1.595751 -0.478159 + 0.821527 -0.787225 + 0.376346 -0.146534 + 0.192697 -0.022211 + 0.068098 -0.001154 + 1 11 5fyz2 2.787486 10.205374 + 2.671514 -9.828341 + 1.595751 -0.478159 + 0.821527 -0.787225 + 0.376346 -0.146534 + 0.192697 -0.022211 + 0.068098 -0.001154 + 1 11 5fz3 2.787486 4.563982 + 2.671514 -4.395367 + 1.595751 -0.213839 + 0.821527 -0.352058 + 0.376346 -0.065532 + 0.192697 -0.009933 + 0.068098 -0.000516 + + Auxiliary Fit Basis Set cFIT11 + + Number of orbital shell sets: 7 + Number of orbital shells: 8 + Number of primitive Cartesian functions: 11 + Number of Cartesian basis functions: 31 + Number of spherical basis functions: 26 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 1s 0.071911 0.098971 + + 2 1 1s 0.328001 -0.405281 + 1.092914 1.154512 + 2.964928 0.069224 + + 2 2 2s 0.328001 0.229745 + 1.092914 0.505016 + 2.964928 -1.079161 + + 3 1 1px 0.069747 0.051091 + 3 1 1py 0.069747 0.051091 + 3 1 1pz 0.069747 0.051091 + + 4 1 1px 0.291475 0.053640 + 0.983551 1.224976 + 4 1 1py 0.291475 0.053640 + 0.983551 1.224976 + 4 1 1pz 0.291475 0.053640 + 0.983551 1.224976 + + 5 1 1dx2 0.130156 0.046421 + 5 1 1dxy 0.130156 0.080404 + 5 1 1dxz 0.130156 0.080404 + 5 1 1dy2 0.130156 0.046421 + 5 1 1dyz 0.130156 0.080404 + 5 1 1dz2 0.130156 0.046421 + + 6 1 1dx2 0.454365 0.243055 + 1.396097 1.573929 + 6 1 1dxy 0.454365 0.420984 + 1.396097 2.726125 + 6 1 1dxz 0.454365 0.420984 + 1.396097 2.726125 + 6 1 1dy2 0.454365 0.243055 + 1.396097 1.573929 + 6 1 1dyz 0.454365 0.420984 + 1.396097 2.726125 + 6 1 1dz2 0.454365 0.243055 + 1.396097 1.573929 + + 7 1 1fx3 0.540981 0.369500 + 7 1 1fx2y 0.540981 0.826228 + 7 1 1fx2z 0.540981 0.826228 + 7 1 1fxy2 0.540981 0.826228 + 7 1 1fxyz 0.540981 1.431068 + 7 1 1fxz2 0.540981 0.826228 + 7 1 1fy3 0.540981 0.369500 + 7 1 1fy2z 0.540981 0.826228 + 7 1 1fyz2 0.540981 0.826228 + 7 1 1fz3 0.540981 0.369500 + + GTH Potential information for GTH-PBE-q16 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 2.704164 + Electronic configuration (s p d ...): 3 6 7 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.430000 26.832391 -5.050497 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.341355 -0.555041 3.715490 + 3.715490 -4.796677 + 1 0.428271 0.106775 -1.277572 + -1.277572 1.511643 + 2 0.438148 1.509217 -2.943054 + -2.943054 3.337110 + + 4. Atomic kind: C Number of atoms: 96 + + Orbital Basis Set DZVP-MOLOPT-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 6.132625 -0.263661 + 2.625196 -0.231112 + 1.045457 0.042712 + 0.478316 0.306085 + 0.178617 0.065483 + 0.075145 0.000568 + 0.030287 0.000417 + + 1 2 3s 6.132625 0.131937 + 2.625196 0.414269 + 1.045457 -0.593590 + 0.478316 0.644922 + 0.178617 0.069203 + 0.075145 -0.145101 + 0.030287 0.008247 + + 1 3 3px 6.132625 0.562677 + 2.625196 0.633910 + 1.045457 0.379157 + 0.478316 0.235193 + 0.178617 0.052379 + 0.075145 0.003677 + 0.030287 0.000105 + 1 3 3py 6.132625 0.562677 + 2.625196 0.633910 + 1.045457 0.379157 + 0.478316 0.235193 + 0.178617 0.052379 + 0.075145 0.003677 + 0.030287 0.000105 + 1 3 3pz 6.132625 0.562677 + 2.625196 0.633910 + 1.045457 0.379157 + 0.478316 0.235193 + 0.178617 0.052379 + 0.075145 0.003677 + 0.030287 0.000105 + + 1 4 4px 6.132625 -0.472364 + 2.625196 -0.221326 + 1.045457 -0.481781 + 0.478316 0.135466 + 0.178617 0.072281 + 0.075145 0.024920 + 0.030287 0.002706 + 1 4 4py 6.132625 -0.472364 + 2.625196 -0.221326 + 1.045457 -0.481781 + 0.478316 0.135466 + 0.178617 0.072281 + 0.075145 0.024920 + 0.030287 0.002706 + 1 4 4pz 6.132625 -0.472364 + 2.625196 -0.221326 + 1.045457 -0.481781 + 0.478316 0.135466 + 0.178617 0.072281 + 0.075145 0.024920 + 0.030287 0.002706 + + 1 5 4dx2 6.132625 0.874783 + 2.625196 0.375772 + 1.045457 0.653959 + 0.478316 0.191007 + 0.178617 0.018656 + 0.075145 0.003649 + 0.030287 -0.000011 + 1 5 4dxy 6.132625 1.515169 + 2.625196 0.650856 + 1.045457 1.132690 + 0.478316 0.330834 + 0.178617 0.032314 + 0.075145 0.006321 + 0.030287 -0.000019 + 1 5 4dxz 6.132625 1.515169 + 2.625196 0.650856 + 1.045457 1.132690 + 0.478316 0.330834 + 0.178617 0.032314 + 0.075145 0.006321 + 0.030287 -0.000019 + 1 5 4dy2 6.132625 0.874783 + 2.625196 0.375772 + 1.045457 0.653959 + 0.478316 0.191007 + 0.178617 0.018656 + 0.075145 0.003649 + 0.030287 -0.000011 + 1 5 4dyz 6.132625 1.515169 + 2.625196 0.650856 + 1.045457 1.132690 + 0.478316 0.330834 + 0.178617 0.032314 + 0.075145 0.006321 + 0.030287 -0.000019 + 1 5 4dz2 6.132625 0.874783 + 2.625196 0.375772 + 1.045457 0.653959 + 0.478316 0.191007 + 0.178617 0.018656 + 0.075145 0.003649 + 0.030287 -0.000011 + + Auxiliary Fit Basis Set pFIT3 + + Number of orbital shell sets: 7 + Number of orbital shells: 7 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 18 + Number of spherical basis functions: 17 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 1s 0.143490 0.166160 + + 2 1 1s 0.450840 0.392127 + + 3 1 1s 4.420950 2.172935 + + 4 1 1px 0.152150 0.135450 + 4 1 1py 0.152150 0.135450 + 4 1 1pz 0.152150 0.135450 + + 5 1 1px 0.670820 0.865362 + 5 1 1py 0.670820 0.865362 + 5 1 1pz 0.670820 0.865362 + + 6 1 1px 3.053900 5.754513 + 6 1 1py 3.053900 5.754513 + 6 1 1pz 3.053900 5.754513 + + 7 1 1dx2 0.800000 1.113825 + 7 1 1dxy 0.800000 1.929201 + 7 1 1dxz 0.800000 1.929201 + 7 1 1dy2 0.800000 1.113825 + 7 1 1dyz 0.800000 1.929201 + 7 1 1dz2 0.800000 1.113825 + + GTH Potential information for GTH-PBE-q4 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 4.364419 + Electronic configuration (s p d ...): 2 2 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.338471 -8.803674 1.339211 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.302576 9.622487 + 1 0.291507 + + 5. Atomic kind: Zn Number of atoms: 2 + + Orbital Basis Set TZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 10 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 40 + Number of spherical basis functions: 34 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 6.400813 0.067909 + 3.167793 -0.175995 + 1.341704 0.252541 + 0.545418 0.117811 + 0.222222 -0.158670 + 0.079830 -0.065532 + + 1 2 3s 6.400813 -0.203553 + 3.167793 0.423977 + 1.341704 -0.544832 + 0.545418 0.061239 + 0.222222 0.318181 + 0.079830 -0.195033 + + 1 3 4s 6.400813 -0.014853 + 3.167793 0.049318 + 1.341704 -0.241840 + 0.545418 0.452595 + 0.222222 0.015209 + 0.079830 0.023555 + + 1 4 3px 6.400813 0.080507 + 3.167793 -0.109840 + 1.341704 0.361646 + 0.545418 -0.097117 + 0.222222 -0.131461 + 0.079830 -0.025372 + 1 4 3py 6.400813 0.080507 + 3.167793 -0.109840 + 1.341704 0.361646 + 0.545418 -0.097117 + 0.222222 -0.131461 + 0.079830 -0.025372 + 1 4 3pz 6.400813 0.080507 + 3.167793 -0.109840 + 1.341704 0.361646 + 0.545418 -0.097117 + 0.222222 -0.131461 + 0.079830 -0.025372 + + 1 5 4px 6.400813 -0.170347 + 3.167793 0.232027 + 1.341704 -0.941864 + 0.545418 0.386804 + 0.222222 0.139326 + 0.079830 -0.079677 + 1 5 4py 6.400813 -0.170347 + 3.167793 0.232027 + 1.341704 -0.941864 + 0.545418 0.386804 + 0.222222 0.139326 + 0.079830 -0.079677 + 1 5 4pz 6.400813 -0.170347 + 3.167793 0.232027 + 1.341704 -0.941864 + 0.545418 0.386804 + 0.222222 0.139326 + 0.079830 -0.079677 + + 1 6 5px 6.400813 -0.550416 + 3.167793 0.809698 + 1.341704 -1.826769 + 0.545418 1.530739 + 0.222222 -0.281145 + 0.079830 0.041784 + 1 6 5py 6.400813 -0.550416 + 3.167793 0.809698 + 1.341704 -1.826769 + 0.545418 1.530739 + 0.222222 -0.281145 + 0.079830 0.041784 + 1 6 5pz 6.400813 -0.550416 + 3.167793 0.809698 + 1.341704 -1.826769 + 0.545418 1.530739 + 0.222222 -0.281145 + 0.079830 0.041784 + + 1 7 4dx2 6.400813 12.519980 + 3.167793 4.593751 + 1.341704 0.972279 + 0.545418 0.110859 + 0.222222 0.003629 + 0.079830 -0.000892 + 1 7 4dxy 6.400813 21.685241 + 3.167793 7.956610 + 1.341704 1.684036 + 0.545418 0.192014 + 0.222222 0.006285 + 0.079830 -0.001544 + 1 7 4dxz 6.400813 21.685241 + 3.167793 7.956610 + 1.341704 1.684036 + 0.545418 0.192014 + 0.222222 0.006285 + 0.079830 -0.001544 + 1 7 4dy2 6.400813 12.519980 + 3.167793 4.593751 + 1.341704 0.972279 + 0.545418 0.110859 + 0.222222 0.003629 + 0.079830 -0.000892 + 1 7 4dyz 6.400813 21.685241 + 3.167793 7.956610 + 1.341704 1.684036 + 0.545418 0.192014 + 0.222222 0.006285 + 0.079830 -0.001544 + 1 7 4dz2 6.400813 12.519980 + 3.167793 4.593751 + 1.341704 0.972279 + 0.545418 0.110859 + 0.222222 0.003629 + 0.079830 -0.000892 + + 1 8 5dx2 6.400813 -0.022108 + 3.167793 0.114332 + 1.341704 -0.252756 + 0.545418 0.128758 + 0.222222 0.046373 + 0.079830 0.011718 + 1 8 5dxy 6.400813 -0.038292 + 3.167793 0.198029 + 1.341704 -0.437786 + 0.545418 0.223016 + 0.222222 0.080320 + 0.079830 0.020296 + 1 8 5dxz 6.400813 -0.038292 + 3.167793 0.198029 + 1.341704 -0.437786 + 0.545418 0.223016 + 0.222222 0.080320 + 0.079830 0.020296 + 1 8 5dy2 6.400813 -0.022108 + 3.167793 0.114332 + 1.341704 -0.252756 + 0.545418 0.128758 + 0.222222 0.046373 + 0.079830 0.011718 + 1 8 5dyz 6.400813 -0.038292 + 3.167793 0.198029 + 1.341704 -0.437786 + 0.545418 0.223016 + 0.222222 0.080320 + 0.079830 0.020296 + 1 8 5dz2 6.400813 -0.022108 + 3.167793 0.114332 + 1.341704 -0.252756 + 0.545418 0.128758 + 0.222222 0.046373 + 0.079830 0.011718 + + 1 9 6dx2 6.400813 1.149409 + 3.167793 1.312290 + 1.341704 0.808754 + 0.545418 -0.242938 + 0.222222 -0.115167 + 0.079830 0.016731 + 1 9 6dxy 6.400813 1.990834 + 3.167793 2.272953 + 1.341704 1.400804 + 0.545418 -0.420781 + 0.222222 -0.199474 + 0.079830 0.028978 + 1 9 6dxz 6.400813 1.990834 + 3.167793 2.272953 + 1.341704 1.400804 + 0.545418 -0.420781 + 0.222222 -0.199474 + 0.079830 0.028978 + 1 9 6dy2 6.400813 1.149409 + 3.167793 1.312290 + 1.341704 0.808754 + 0.545418 -0.242938 + 0.222222 -0.115167 + 0.079830 0.016731 + 1 9 6dyz 6.400813 1.990834 + 3.167793 2.272953 + 1.341704 1.400804 + 0.545418 -0.420781 + 0.222222 -0.199474 + 0.079830 0.028978 + 1 9 6dz2 6.400813 1.149409 + 3.167793 1.312290 + 1.341704 0.808754 + 0.545418 -0.242938 + 0.222222 -0.115167 + 0.079830 0.016731 + + 1 10 5fx3 6.400813 -0.232709 + 3.167793 0.232007 + 1.341704 -0.021407 + 0.545418 0.123407 + 0.222222 0.025005 + 0.079830 0.002002 + 1 10 5fx2y 6.400813 -0.520353 + 3.167793 0.518783 + 1.341704 -0.047867 + 0.545418 0.275947 + 0.222222 0.055913 + 0.079830 0.004477 + 1 10 5fx2z 6.400813 -0.520353 + 3.167793 0.518783 + 1.341704 -0.047867 + 0.545418 0.275947 + 0.222222 0.055913 + 0.079830 0.004477 + 1 10 5fxy2 6.400813 -0.520353 + 3.167793 0.518783 + 1.341704 -0.047867 + 0.545418 0.275947 + 0.222222 0.055913 + 0.079830 0.004477 + 1 10 5fxyz 6.400813 -0.901278 + 3.167793 0.898559 + 1.341704 -0.082908 + 0.545418 0.477954 + 0.222222 0.096845 + 0.079830 0.007755 + 1 10 5fxz2 6.400813 -0.520353 + 3.167793 0.518783 + 1.341704 -0.047867 + 0.545418 0.275947 + 0.222222 0.055913 + 0.079830 0.004477 + 1 10 5fy3 6.400813 -0.232709 + 3.167793 0.232007 + 1.341704 -0.021407 + 0.545418 0.123407 + 0.222222 0.025005 + 0.079830 0.002002 + 1 10 5fy2z 6.400813 -0.520353 + 3.167793 0.518783 + 1.341704 -0.047867 + 0.545418 0.275947 + 0.222222 0.055913 + 0.079830 0.004477 + 1 10 5fyz2 6.400813 -0.520353 + 3.167793 0.518783 + 1.341704 -0.047867 + 0.545418 0.275947 + 0.222222 0.055913 + 0.079830 0.004477 + 1 10 5fz3 6.400813 -0.232709 + 3.167793 0.232007 + 1.341704 -0.021407 + 0.545418 0.123407 + 0.222222 0.025005 + 0.079830 0.002002 + + Auxiliary Fit Basis Set cFIT11 + + Number of orbital shell sets: 7 + Number of orbital shells: 7 + Number of primitive Cartesian functions: 11 + Number of Cartesian basis functions: 30 + Number of spherical basis functions: 25 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 1s 0.100025 0.126763 + + 2 1 1s 0.295657 -0.471776 + 1.036393 1.247650 + 1.791980 -0.454280 + + 3 1 1px 0.100027 0.080184 + 3 1 1py 0.100027 0.080184 + 3 1 1pz 0.100027 0.080184 + + 4 1 1px 0.213875 0.207320 + 4 1 1py 0.213875 0.207320 + 4 1 1pz 0.213875 0.207320 + + 5 1 1dx2 0.207652 0.105135 + 5 1 1dxy 0.207652 0.182100 + 5 1 1dxz 0.207652 0.182100 + 5 1 1dy2 0.207652 0.105135 + 5 1 1dyz 0.207652 0.182100 + 5 1 1dz2 0.207652 0.105135 + + 6 1 1dx2 0.659175 0.259786 + 2.034643 2.637174 + 5.612154 14.633095 + 6 1 1dxy 0.659175 0.449962 + 2.034643 4.567720 + 5.612154 25.345264 + 6 1 1dxz 0.659175 0.449962 + 2.034643 4.567720 + 5.612154 25.345264 + 6 1 1dy2 0.659175 0.259786 + 2.034643 2.637174 + 5.612154 14.633095 + 6 1 1dyz 0.659175 0.449962 + 2.034643 4.567720 + 5.612154 25.345264 + 6 1 1dz2 0.659175 0.259786 + 2.034643 2.637174 + 5.612154 14.633095 + + 7 1 1fx3 0.350356 0.139028 + 7 1 1fx2y 0.350356 0.310876 + 7 1 1fx2z 0.350356 0.310876 + 7 1 1fxy2 0.350356 0.310876 + 7 1 1fxyz 0.350356 0.538453 + 7 1 1fxz2 0.350356 0.310876 + 7 1 1fy3 0.350356 0.139028 + 7 1 1fy2z 0.350356 0.310876 + 7 1 1fyz2 0.350356 0.310876 + 7 1 1fz3 0.350356 0.139028 + + GTH Potential information for GTH-PBE-q12 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 1.922338 + Electronic configuration (s p d ...): 2 0 10 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.510000 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.400316 11.530041 -8.791898 3.145086 + -8.791898 16.465775 -8.120578 + 3.145086 -8.120578 6.445509 + 1 0.543182 2.597195 -0.594263 + -0.594263 0.703141 + 2 0.250959 -14.466958 + + 6. Atomic kind: N Number of atoms: 8 + + Orbital Basis Set DZVP-MOLOPT-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 9.042730 -0.237404 + 3.882225 -0.265910 + 1.512880 0.102064 + 0.586631 0.295369 + 0.222851 0.088647 + 0.084583 0.003860 + 0.039194 0.000722 + + 1 2 3s 9.042730 0.259152 + 3.882225 0.251432 + 1.512880 -0.043896 + 0.586631 -0.328079 + 0.222851 0.175857 + 0.084583 0.069169 + 0.039194 0.004207 + + 1 3 3px 9.042730 0.822162 + 3.882225 0.990771 + 1.512880 0.665657 + 0.586631 0.321705 + 0.222851 0.063706 + 0.084583 0.004155 + 0.039194 -0.000005 + 1 3 3py 9.042730 0.822162 + 3.882225 0.990771 + 1.512880 0.665657 + 0.586631 0.321705 + 0.222851 0.063706 + 0.084583 0.004155 + 0.039194 -0.000005 + 1 3 3pz 9.042730 0.822162 + 3.882225 0.990771 + 1.512880 0.665657 + 0.586631 0.321705 + 0.222851 0.063706 + 0.084583 0.004155 + 0.039194 -0.000005 + + 1 4 4px 9.042730 -0.251449 + 3.882225 -0.215479 + 1.512880 -0.200519 + 0.586631 -0.125283 + 0.222851 0.136219 + 0.084583 0.034362 + 0.039194 0.000879 + 1 4 4py 9.042730 -0.251449 + 3.882225 -0.215479 + 1.512880 -0.200519 + 0.586631 -0.125283 + 0.222851 0.136219 + 0.084583 0.034362 + 0.039194 0.000879 + 1 4 4pz 9.042730 -0.251449 + 3.882225 -0.215479 + 1.512880 -0.200519 + 0.586631 -0.125283 + 0.222851 0.136219 + 0.084583 0.034362 + 0.039194 0.000879 + + 1 5 4dx2 9.042730 1.099742 + 3.882225 0.532064 + 1.512880 0.873643 + 0.586631 0.456348 + 0.222851 0.017840 + 0.084583 -0.000857 + 0.039194 -0.000086 + 1 5 4dxy 9.042730 1.904809 + 3.882225 0.921562 + 1.512880 1.513195 + 0.586631 0.790419 + 0.222851 0.030900 + 0.084583 -0.001484 + 0.039194 -0.000150 + 1 5 4dxz 9.042730 1.904809 + 3.882225 0.921562 + 1.512880 1.513195 + 0.586631 0.790419 + 0.222851 0.030900 + 0.084583 -0.001484 + 0.039194 -0.000150 + 1 5 4dy2 9.042730 1.099742 + 3.882225 0.532064 + 1.512880 0.873643 + 0.586631 0.456348 + 0.222851 0.017840 + 0.084583 -0.000857 + 0.039194 -0.000086 + 1 5 4dyz 9.042730 1.904809 + 3.882225 0.921562 + 1.512880 1.513195 + 0.586631 0.790419 + 0.222851 0.030900 + 0.084583 -0.001484 + 0.039194 -0.000150 + 1 5 4dz2 9.042730 1.099742 + 3.882225 0.532064 + 1.512880 0.873643 + 0.586631 0.456348 + 0.222851 0.017840 + 0.084583 -0.000857 + 0.039194 -0.000086 + + Auxiliary Fit Basis Set pFIT3 + + Number of orbital shell sets: 7 + Number of orbital shells: 7 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 18 + Number of spherical basis functions: 17 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 1s 0.202700 0.215303 + + 2 1 1s 0.651190 0.516643 + + 3 1 1s 6.295090 2.832445 + + 4 1 1px 0.225130 0.221046 + 4 1 1py 0.225130 0.221046 + 4 1 1pz 0.225130 0.221046 + + 5 1 1px 0.997700 1.421314 + 5 1 1py 0.997700 1.421314 + 5 1 1pz 0.997700 1.421314 + + 6 1 1px 4.447200 9.205522 + 6 1 1py 4.447200 9.205522 + 6 1 1pz 4.447200 9.205522 + + 7 1 1dx2 0.900000 1.368781 + 7 1 1dxy 0.900000 2.370798 + 7 1 1dxz 0.900000 2.370798 + 7 1 1dy2 0.900000 1.368781 + 7 1 1dyz 0.900000 2.370798 + 7 1 1dz2 0.900000 1.368781 + + GTH Potential information for GTH-PBE-q5 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 6.208322 + Electronic configuration (s p d ...): 2 3 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.283791 -12.415226 1.868096 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.255405 13.630263 + 1 0.245495 + + 7. Atomic kind: Ru Number of atoms: 2 + + Orbital Basis Set TZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 11 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 41 + Number of spherical basis functions: 35 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 2.787486 -0.035911 + 2.671514 1.170562 + 1.595751 -0.495392 + 0.821527 -0.299784 + 0.376346 0.034031 + 0.192697 -0.172662 + 0.068098 0.012654 + + 1 2 3s 2.787486 0.837410 + 2.671514 -1.126161 + 1.595751 0.796690 + 0.821527 0.068723 + 0.376346 0.165037 + 0.192697 -0.256257 + 0.068098 -0.021879 + + 1 3 4s 2.787486 1.543179 + 2.671514 -0.756514 + 1.595751 -0.363038 + 0.821527 -0.436080 + 0.376346 -0.026105 + 0.192697 0.053413 + 0.068098 0.088194 + + 1 4 5s 2.787486 0.424746 + 2.671514 0.484630 + 1.595751 0.264441 + 0.821527 0.033970 + 0.376346 0.022015 + 0.192697 0.024911 + 0.068098 -0.000524 + + 1 5 3px 2.787486 -16.429590 + 2.671514 16.176792 + 1.595751 0.162668 + 0.821527 0.826804 + 0.376346 0.016890 + 0.192697 0.011716 + 0.068098 -0.021048 + 1 5 3py 2.787486 -16.429590 + 2.671514 16.176792 + 1.595751 0.162668 + 0.821527 0.826804 + 0.376346 0.016890 + 0.192697 0.011716 + 0.068098 -0.021048 + 1 5 3pz 2.787486 -16.429590 + 2.671514 16.176792 + 1.595751 0.162668 + 0.821527 0.826804 + 0.376346 0.016890 + 0.192697 0.011716 + 0.068098 -0.021048 + + 1 6 4px 2.787486 0.395319 + 2.671514 0.127618 + 1.595751 -0.584832 + 0.821527 -0.019526 + 0.376346 -0.114199 + 0.192697 -0.050257 + 0.068098 -0.025180 + 1 6 4py 2.787486 0.395319 + 2.671514 0.127618 + 1.595751 -0.584832 + 0.821527 -0.019526 + 0.376346 -0.114199 + 0.192697 -0.050257 + 0.068098 -0.025180 + 1 6 4pz 2.787486 0.395319 + 2.671514 0.127618 + 1.595751 -0.584832 + 0.821527 -0.019526 + 0.376346 -0.114199 + 0.192697 -0.050257 + 0.068098 -0.025180 + + 1 7 5px 2.787486 -0.867403 + 2.671514 -0.444375 + 1.595751 2.239691 + 0.821527 -0.199183 + 0.376346 0.017014 + 0.192697 -0.215277 + 0.068098 0.010057 + 1 7 5py 2.787486 -0.867403 + 2.671514 -0.444375 + 1.595751 2.239691 + 0.821527 -0.199183 + 0.376346 0.017014 + 0.192697 -0.215277 + 0.068098 0.010057 + 1 7 5pz 2.787486 -0.867403 + 2.671514 -0.444375 + 1.595751 2.239691 + 0.821527 -0.199183 + 0.376346 0.017014 + 0.192697 -0.215277 + 0.068098 0.010057 + + 1 8 4dx2 2.787486 16.202439 + 2.671514 -16.379409 + 1.595751 -0.576493 + 0.821527 -0.490476 + 0.376346 -0.080717 + 0.192697 -0.013414 + 0.068098 -0.001331 + 1 8 4dxy 2.787486 28.063448 + 2.671514 -28.369969 + 1.595751 -0.998515 + 0.821527 -0.849530 + 0.376346 -0.139806 + 0.192697 -0.023233 + 0.068098 -0.002306 + 1 8 4dxz 2.787486 28.063448 + 2.671514 -28.369969 + 1.595751 -0.998515 + 0.821527 -0.849530 + 0.376346 -0.139806 + 0.192697 -0.023233 + 0.068098 -0.002306 + 1 8 4dy2 2.787486 16.202439 + 2.671514 -16.379409 + 1.595751 -0.576493 + 0.821527 -0.490476 + 0.376346 -0.080717 + 0.192697 -0.013414 + 0.068098 -0.001331 + 1 8 4dyz 2.787486 28.063448 + 2.671514 -28.369969 + 1.595751 -0.998515 + 0.821527 -0.849530 + 0.376346 -0.139806 + 0.192697 -0.023233 + 0.068098 -0.002306 + 1 8 4dz2 2.787486 16.202439 + 2.671514 -16.379409 + 1.595751 -0.576493 + 0.821527 -0.490476 + 0.376346 -0.080717 + 0.192697 -0.013414 + 0.068098 -0.001331 + + 1 9 5dx2 2.787486 0.151242 + 2.671514 0.186041 + 1.595751 -0.940940 + 0.821527 -0.164269 + 0.376346 -0.061055 + 0.192697 0.057332 + 0.068098 0.008781 + 1 9 5dxy 2.787486 0.261959 + 2.671514 0.322232 + 1.595751 -1.629755 + 0.821527 -0.284523 + 0.376346 -0.105750 + 0.192697 0.099302 + 0.068098 0.015208 + 1 9 5dxz 2.787486 0.261959 + 2.671514 0.322232 + 1.595751 -1.629755 + 0.821527 -0.284523 + 0.376346 -0.105750 + 0.192697 0.099302 + 0.068098 0.015208 + 1 9 5dy2 2.787486 0.151242 + 2.671514 0.186041 + 1.595751 -0.940940 + 0.821527 -0.164269 + 0.376346 -0.061055 + 0.192697 0.057332 + 0.068098 0.008781 + 1 9 5dyz 2.787486 0.261959 + 2.671514 0.322232 + 1.595751 -1.629755 + 0.821527 -0.284523 + 0.376346 -0.105750 + 0.192697 0.099302 + 0.068098 0.015208 + 1 9 5dz2 2.787486 0.151242 + 2.671514 0.186041 + 1.595751 -0.940940 + 0.821527 -0.164269 + 0.376346 -0.061055 + 0.192697 0.057332 + 0.068098 0.008781 + + 1 10 6dx2 2.787486 -0.475809 + 2.671514 -1.241759 + 1.595751 3.432202 + 0.821527 -0.075458 + 0.376346 0.035328 + 0.192697 -0.041668 + 0.068098 0.013519 + 1 10 6dxy 2.787486 -0.824125 + 2.671514 -2.150790 + 1.595751 5.944748 + 0.821527 -0.130696 + 0.376346 0.061190 + 0.192697 -0.072171 + 0.068098 0.023415 + 1 10 6dxz 2.787486 -0.824125 + 2.671514 -2.150790 + 1.595751 5.944748 + 0.821527 -0.130696 + 0.376346 0.061190 + 0.192697 -0.072171 + 0.068098 0.023415 + 1 10 6dy2 2.787486 -0.475809 + 2.671514 -1.241759 + 1.595751 3.432202 + 0.821527 -0.075458 + 0.376346 0.035328 + 0.192697 -0.041668 + 0.068098 0.013519 + 1 10 6dyz 2.787486 -0.824125 + 2.671514 -2.150790 + 1.595751 5.944748 + 0.821527 -0.130696 + 0.376346 0.061190 + 0.192697 -0.072171 + 0.068098 0.023415 + 1 10 6dz2 2.787486 -0.475809 + 2.671514 -1.241759 + 1.595751 3.432202 + 0.821527 -0.075458 + 0.376346 0.035328 + 0.192697 -0.041668 + 0.068098 0.013519 + + 1 11 5fx3 2.787486 4.563982 + 2.671514 -4.395367 + 1.595751 -0.213839 + 0.821527 -0.352058 + 0.376346 -0.065532 + 0.192697 -0.009933 + 0.068098 -0.000516 + 1 11 5fx2y 2.787486 10.205374 + 2.671514 -9.828341 + 1.595751 -0.478159 + 0.821527 -0.787225 + 0.376346 -0.146534 + 0.192697 -0.022211 + 0.068098 -0.001154 + 1 11 5fx2z 2.787486 10.205374 + 2.671514 -9.828341 + 1.595751 -0.478159 + 0.821527 -0.787225 + 0.376346 -0.146534 + 0.192697 -0.022211 + 0.068098 -0.001154 + 1 11 5fxy2 2.787486 10.205374 + 2.671514 -9.828341 + 1.595751 -0.478159 + 0.821527 -0.787225 + 0.376346 -0.146534 + 0.192697 -0.022211 + 0.068098 -0.001154 + 1 11 5fxyz 2.787486 17.676226 + 2.671514 -17.023185 + 1.595751 -0.828196 + 0.821527 -1.363513 + 0.376346 -0.253804 + 0.192697 -0.038471 + 0.068098 -0.001999 + 1 11 5fxz2 2.787486 10.205374 + 2.671514 -9.828341 + 1.595751 -0.478159 + 0.821527 -0.787225 + 0.376346 -0.146534 + 0.192697 -0.022211 + 0.068098 -0.001154 + 1 11 5fy3 2.787486 4.563982 + 2.671514 -4.395367 + 1.595751 -0.213839 + 0.821527 -0.352058 + 0.376346 -0.065532 + 0.192697 -0.009933 + 0.068098 -0.000516 + 1 11 5fy2z 2.787486 10.205374 + 2.671514 -9.828341 + 1.595751 -0.478159 + 0.821527 -0.787225 + 0.376346 -0.146534 + 0.192697 -0.022211 + 0.068098 -0.001154 + 1 11 5fyz2 2.787486 10.205374 + 2.671514 -9.828341 + 1.595751 -0.478159 + 0.821527 -0.787225 + 0.376346 -0.146534 + 0.192697 -0.022211 + 0.068098 -0.001154 + 1 11 5fz3 2.787486 4.563982 + 2.671514 -4.395367 + 1.595751 -0.213839 + 0.821527 -0.352058 + 0.376346 -0.065532 + 0.192697 -0.009933 + 0.068098 -0.000516 + + Auxiliary Fit Basis Set cFIT11 + + Number of orbital shell sets: 7 + Number of orbital shells: 8 + Number of primitive Cartesian functions: 11 + Number of Cartesian basis functions: 31 + Number of spherical basis functions: 26 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 1s 0.071911 0.098971 + + 2 1 1s 0.328001 -0.405281 + 1.092914 1.154512 + 2.964928 0.069224 + + 2 2 2s 0.328001 0.229745 + 1.092914 0.505016 + 2.964928 -1.079161 + + 3 1 1px 0.069747 0.051091 + 3 1 1py 0.069747 0.051091 + 3 1 1pz 0.069747 0.051091 + + 4 1 1px 0.291475 0.053640 + 0.983551 1.224976 + 4 1 1py 0.291475 0.053640 + 0.983551 1.224976 + 4 1 1pz 0.291475 0.053640 + 0.983551 1.224976 + + 5 1 1dx2 0.130156 0.046421 + 5 1 1dxy 0.130156 0.080404 + 5 1 1dxz 0.130156 0.080404 + 5 1 1dy2 0.130156 0.046421 + 5 1 1dyz 0.130156 0.080404 + 5 1 1dz2 0.130156 0.046421 + + 6 1 1dx2 0.454365 0.243055 + 1.396097 1.573929 + 6 1 1dxy 0.454365 0.420984 + 1.396097 2.726125 + 6 1 1dxz 0.454365 0.420984 + 1.396097 2.726125 + 6 1 1dy2 0.454365 0.243055 + 1.396097 1.573929 + 6 1 1dyz 0.454365 0.420984 + 1.396097 2.726125 + 6 1 1dz2 0.454365 0.243055 + 1.396097 1.573929 + + 7 1 1fx3 0.540981 0.369500 + 7 1 1fx2y 0.540981 0.826228 + 7 1 1fx2z 0.540981 0.826228 + 7 1 1fxy2 0.540981 0.826228 + 7 1 1fxyz 0.540981 1.431068 + 7 1 1fxz2 0.540981 0.826228 + 7 1 1fy3 0.540981 0.369500 + 7 1 1fy2z 0.540981 0.826228 + 7 1 1fyz2 0.540981 0.826228 + 7 1 1fz3 0.540981 0.369500 + + GTH Potential information for GTH-PBE-q16 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 2.704164 + Electronic configuration (s p d ...): 3 6 7 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.430000 26.832391 -5.050497 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.341355 -0.555041 3.715490 + 3.715490 -4.796677 + 1 0.428271 0.106775 -1.277572 + -1.277572 1.511643 + 2 0.438148 1.509217 -2.943054 + -2.943054 3.337110 + + 8. Atomic kind: H2 Number of atoms: 12 + + Orbital Basis Set DZVP-MOLOPT-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 3 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 5 + Number of spherical basis functions: 5 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 11.478000 0.129129 + 3.700759 0.177012 + 1.446884 0.141285 + 0.716815 0.245670 + 0.247919 0.094768 + 0.066918 0.004062 + 0.021708 -0.000053 + + 1 2 3s 11.478000 -0.079256 + 3.700759 -0.152992 + 1.446884 0.015066 + 0.716815 -0.331234 + 0.247919 0.210690 + 0.066918 0.058630 + 0.021708 -0.003429 + + 1 3 3px 11.478000 0.325290 + 3.700759 0.187466 + 1.446884 0.443300 + 0.716815 0.267738 + 0.247919 0.088285 + 0.066918 0.019092 + 0.021708 0.000629 + 1 3 3py 11.478000 0.325290 + 3.700759 0.187466 + 1.446884 0.443300 + 0.716815 0.267738 + 0.247919 0.088285 + 0.066918 0.019092 + 0.021708 0.000629 + 1 3 3pz 11.478000 0.325290 + 3.700759 0.187466 + 1.446884 0.443300 + 0.716815 0.267738 + 0.247919 0.088285 + 0.066918 0.019092 + 0.021708 0.000629 + + Auxiliary Fit Basis Set pFIT3 + + Number of orbital shell sets: 4 + Number of orbital shells: 4 + Number of primitive Cartesian functions: 4 + Number of Cartesian basis functions: 6 + Number of spherical basis functions: 6 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 1s 0.113290 0.139173 + + 2 1 1s 0.551250 0.455955 + + 3 1 1s 3.585030 1.856862 + + 4 1 1px 1.000000 1.425411 + 4 1 1py 1.000000 1.425411 + 4 1 1pz 1.000000 1.425411 + + GTH Potential information for GTH-PBE-q1 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 12.500000 + Electronic configuration (s p d ...): 1 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.200000 -4.178900 0.724463 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 8 + - Atoms: 194 + - Shell sets: 194 + - Shells: 884 + - Primitive Cartesian functions: 1356 + - Cartesian basis functions: 2336 + - Spherical basis functions: 2172 + + Maximum angular momentum of- Orbital basis functions: 3 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 4 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom + + Atom Kind Element X Y Z Z(eff) Mass + + 1 1 H 1 0.281855 8.229569 6.713897 1.00 1.0079 + 2 2 O 8 0.390231 6.113978 5.551600 6.00 15.9994 + 3 2 O 8 1.917398 17.932077 15.021168 6.00 15.9994 + 4 2 O 8 8.141728 17.998243 18.418659 6.00 15.9994 + 5 3 Ru 44 1.358540 4.356965 5.430610 16.00 101.0700 + 6 3 Ru 44 5.354678 4.198253 5.604732 16.00 101.0700 + 7 2 O 8 4.143915 2.746862 6.444069 6.00 15.9994 + 8 4 C 6 2.471818 21.598522 5.545456 4.00 12.0107 + 9 1 H 1 1.428701 0.185767 5.155116 1.00 1.0079 + 10 4 C 6 3.343891 0.598140 6.005701 4.00 12.0107 + 11 4 C 6 4.643892 21.895544 6.523916 4.00 12.0107 + 12 1 H 1 5.283870 0.710599 6.894244 1.00 1.0079 + 13 4 C 6 3.237577 2.075900 5.893306 4.00 12.0107 + 14 2 O 8 2.270129 2.534883 5.230421 6.00 15.9994 + 15 2 O 8 6.941760 5.309621 4.910646 6.00 15.9994 + 16 2 O 8 4.442883 5.773701 6.539779 6.00 15.9994 + 17 2 O 8 4.527644 4.581481 3.812574 6.00 15.9994 + 18 5 Zn 30 4.884650 14.864726 5.968298 12.00 65.3800 + 19 4 C 6 5.741496 11.557783 5.918438 4.00 12.0107 + 20 4 C 6 4.984954 14.945744 2.541278 4.00 12.0107 + 21 6 N 7 4.475453 16.223104 7.440423 5.00 14.0067 + 22 4 C 6 4.721742 14.772356 9.392611 4.00 12.0107 + 23 6 N 7 5.305145 13.515309 4.503090 5.00 14.0067 + 24 6 N 7 4.560599 16.289482 4.557303 5.00 14.0067 + 25 6 N 7 5.206825 13.445251 7.384577 5.00 14.0067 + 26 4 C 6 5.850184 7.916252 5.076451 4.00 12.0107 + 27 1 H 1 5.277981 7.169532 4.546681 1.00 1.0079 + 28 4 C 6 5.376627 9.206639 5.210350 4.00 12.0107 + 29 1 H 1 4.425242 9.481206 4.773722 1.00 1.0079 + 30 4 C 6 6.128726 10.162636 5.887339 4.00 12.0107 + 31 4 C 6 7.344101 9.795178 6.463615 4.00 12.0107 + 32 1 H 1 7.929437 10.538733 6.988524 1.00 1.0079 + 33 4 C 6 7.831487 8.514048 6.311715 4.00 12.0107 + 34 4 C 6 7.091588 7.577915 5.601001 4.00 12.0107 + 35 4 C 6 4.293261 17.621155 4.786255 4.00 12.0107 + 36 4 C 6 4.711779 14.740856 10.876048 4.00 12.0107 + 37 4 C 6 4.108786 18.192645 6.031132 4.00 12.0107 + 38 4 C 6 4.457642 15.987431 8.795863 4.00 12.0107 + 39 4 C 6 4.952449 15.012019 1.065509 4.00 12.0107 + 40 4 C 6 3.659105 16.202514 22.582183 4.00 12.0107 + 41 1 H 1 2.865819 15.495432 0.980088 1.00 1.0079 + 42 4 C 6 6.113241 14.830805 0.317938 4.00 12.0107 + 43 1 H 1 7.037933 14.577124 0.818222 1.00 1.0079 + 44 4 C 6 5.507137 12.123431 7.157864 4.00 12.0107 + 45 4 C 6 4.135186 17.192115 9.503401 4.00 12.0107 + 46 1 H 1 4.067070 17.278432 10.578380 1.00 1.0079 + 47 4 C 6 4.259215 18.329872 3.534899 4.00 12.0107 + 48 1 H 1 4.101127 19.388646 3.416614 1.00 1.0079 + 49 4 C 6 5.292452 13.739618 3.143803 4.00 12.0107 + 50 4 C 6 5.636776 12.530219 2.449274 4.00 12.0107 + 51 1 H 1 5.683497 12.408845 1.380580 1.00 1.0079 + 52 4 C 6 2.650992 20.224663 5.574941 4.00 12.0107 + 53 1 H 1 1.873582 19.571442 5.201374 1.00 1.0079 + 54 4 C 6 4.820719 20.529872 6.547323 4.00 12.0107 + 55 1 H 1 5.743567 20.118878 6.931118 1.00 1.0079 + 56 4 C 6 3.833200 19.678227 6.059992 4.00 12.0107 + 57 4 C 6 3.949593 18.152449 8.562399 4.00 12.0107 + 58 1 H 1 3.682892 19.183599 8.720257 1.00 1.0079 + 59 4 C 6 5.220999 12.297783 9.369324 4.00 12.0107 + 60 1 H 1 5.125082 12.099455 10.422531 1.00 1.0079 + 61 4 C 6 4.178254 17.530405 7.285284 4.00 12.0107 + 62 4 C 6 5.645512 12.219371 4.664519 4.00 12.0107 + 63 4 C 6 4.674233 16.154858 3.219403 4.00 12.0107 + 64 4 C 6 4.793657 15.328704 13.597164 4.00 12.0107 + 65 4 C 6 5.505362 11.399202 8.397222 4.00 12.0107 + 66 1 H 1 5.669046 10.340598 8.511582 1.00 1.0079 + 67 4 C 6 5.041987 13.565790 8.719773 4.00 12.0107 + 68 4 C 6 4.489024 17.416708 2.560325 4.00 12.0107 + 69 1 H 1 4.554553 17.586607 1.496791 1.00 1.0079 + 70 4 C 6 5.883995 11.593036 3.395128 4.00 12.0107 + 71 1 H 1 6.198095 10.575494 3.238341 1.00 1.0079 + 72 4 C 6 5.974093 15.180806 12.878602 4.00 12.0107 + 73 1 H 1 6.913913 15.358914 13.380498 1.00 1.0079 + 74 4 C 6 5.931200 14.879083 11.533929 4.00 12.0107 + 75 1 H 1 6.851144 14.822807 10.967928 1.00 1.0079 + 76 4 C 6 3.580477 15.052597 12.978722 4.00 12.0107 + 77 1 H 1 2.670255 15.091994 13.562405 1.00 1.0079 + 78 4 C 6 3.538549 14.780260 11.618686 4.00 12.0107 + 79 1 H 1 2.585518 14.641885 11.124822 1.00 1.0079 + 80 2 O 8 1.957271 18.835295 17.673814 6.00 15.9994 + 81 2 O 8 3.791143 15.947016 15.639450 6.00 15.9994 + 82 2 O 8 5.954243 16.431111 15.269564 6.00 15.9994 + 83 4 C 6 4.850528 15.934470 14.960179 4.00 12.0107 + 84 4 C 6 7.654960 6.233811 5.347703 4.00 12.0107 + 85 7 Ru 44 6.963490 17.194718 16.891939 16.00 101.0700 + 86 2 O 8 8.016930 18.056483 15.480580 6.00 15.9994 + 87 7 Ru 44 2.956569 17.463228 16.749344 16.00 101.0700 + 88 2 O 8 7.951551 15.443845 16.689777 6.00 15.9994 + 89 2 O 8 6.056587 18.993285 17.237458 6.00 15.9994 + 90 2 O 8 5.936016 16.341688 18.435550 6.00 15.9994 + 91 4 C 6 3.643977 16.385302 21.211539 4.00 12.0107 + 92 1 H 1 2.738149 16.671168 20.695102 1.00 1.0079 + 93 4 C 6 4.816943 16.236105 20.479436 4.00 12.0107 + 94 4 C 6 5.991090 15.864538 21.122007 4.00 12.0107 + 95 1 H 1 6.894936 15.761962 20.538265 1.00 1.0079 + 96 2 O 8 3.782600 17.015532 18.547348 6.00 15.9994 + 97 4 C 6 4.845532 16.551859 19.020820 4.00 12.0107 + 98 4 C 6 4.805003 5.273676 1.197664 4.00 12.0107 + 99 1 H 1 5.687431 5.065891 1.786414 1.00 1.0079 + 100 4 C 6 3.564441 5.306490 1.828196 4.00 12.0107 + 101 4 C 6 2.419167 5.573026 1.084370 4.00 12.0107 + 102 1 H 1 1.460846 5.589255 1.584679 1.00 1.0079 + 103 4 C 6 3.464104 4.984263 3.276335 4.00 12.0107 + 104 2 O 8 2.338611 5.120890 3.817666 6.00 15.9994 + 105 5 Zn 30 3.887370 6.744827 16.339397 12.00 65.3800 + 106 4 C 6 2.842362 10.008872 16.391938 4.00 12.0107 + 107 4 C 6 3.724671 6.633042 19.766166 4.00 12.0107 + 108 6 N 7 4.327714 5.406486 14.876593 5.00 14.0067 + 109 4 C 6 3.971206 6.833560 12.903952 4.00 12.0107 + 110 6 N 7 3.420485 8.073953 17.797307 5.00 14.0067 + 111 6 N 7 4.235747 5.321597 17.747298 5.00 14.0067 + 112 6 N 7 3.499528 8.154350 14.919856 5.00 14.0067 + 113 4 C 6 2.550546 13.691275 17.139426 4.00 12.0107 + 114 1 H 1 3.130449 14.480084 17.593250 1.00 1.0079 + 115 4 C 6 3.078272 12.421919 17.003529 4.00 12.0107 + 116 1 H 1 4.079011 12.210160 17.356932 1.00 1.0079 + 117 4 C 6 2.321596 11.398005 16.438094 4.00 12.0107 + 118 4 C 6 1.035092 11.679738 15.980378 4.00 12.0107 + 119 1 H 1 0.440310 10.884291 15.550445 1.00 1.0079 + 120 4 C 6 0.503398 12.949338 16.114514 4.00 12.0107 + 121 4 C 6 1.257164 13.961166 16.703398 4.00 12.0107 + 122 4 C 6 4.503147 4.001390 17.519027 4.00 12.0107 + 123 4 C 6 3.863323 6.780651 11.419965 4.00 12.0107 + 124 4 C 6 4.696852 3.413762 16.269039 4.00 12.0107 + 125 4 C 6 4.314463 5.633900 13.528631 4.00 12.0107 + 126 4 C 6 3.630737 6.545479 21.246437 4.00 12.0107 + 127 4 C 6 4.776935 6.316847 22.005963 4.00 12.0107 + 128 1 H 1 5.738403 6.272130 21.511677 1.00 1.0079 + 129 4 C 6 2.396640 6.611806 21.890498 4.00 12.0107 + 130 1 H 1 1.502427 6.781788 21.305334 1.00 1.0079 + 131 4 C 6 3.090329 9.438149 15.142843 4.00 12.0107 + 132 4 C 6 4.646768 4.420724 12.831431 4.00 12.0107 + 133 1 H 1 4.709636 4.313900 11.762375 1.00 1.0079 + 134 4 C 6 4.502452 3.284092 18.765645 4.00 12.0107 + 135 1 H 1 4.654062 2.224934 18.878509 1.00 1.0079 + 136 4 C 6 3.412153 7.840596 19.144340 4.00 12.0107 + 137 4 C 6 2.994240 9.026360 19.838449 4.00 12.0107 + 138 1 H 1 2.908193 9.122042 20.907164 1.00 1.0079 + 139 4 C 6 5.979381 1.316618 16.810687 4.00 12.0107 + 140 1 H 1 6.781693 1.923970 17.208659 1.00 1.0079 + 141 4 C 6 3.851483 1.149126 15.710319 4.00 12.0107 + 142 1 H 1 2.990435 1.628518 15.263614 1.00 1.0079 + 143 4 C 6 4.867747 1.939601 16.246161 4.00 12.0107 + 144 4 C 6 4.850072 3.467833 13.770170 4.00 12.0107 + 145 1 H 1 5.124311 2.438212 13.615689 1.00 1.0079 + 146 4 C 6 3.264625 9.237054 12.913594 4.00 12.0107 + 147 1 H 1 3.275213 9.395190 11.847780 1.00 1.0079 + 148 4 C 6 4.632411 4.085862 15.048819 4.00 12.0107 + 149 4 C 6 3.005150 9.363524 17.619077 4.00 12.0107 + 150 4 C 6 4.076278 5.460695 19.097090 4.00 12.0107 + 151 4 C 6 3.584904 6.222380 8.698343 4.00 12.0107 + 152 4 C 6 2.953121 10.126442 13.887577 4.00 12.0107 + 153 1 H 1 2.665360 11.158130 13.775464 1.00 1.0079 + 154 4 C 6 3.602722 8.002704 13.565680 4.00 12.0107 + 155 4 C 6 4.247995 4.185939 19.739694 4.00 12.0107 + 156 1 H 1 4.155127 4.002839 20.795973 1.00 1.0079 + 157 4 C 6 2.725893 9.960918 18.898296 4.00 12.0107 + 158 1 H 1 2.364321 10.962118 19.054436 1.00 1.0079 + 159 4 C 6 2.459530 6.343213 9.509819 4.00 12.0107 + 160 1 H 1 1.482000 6.167772 9.083430 1.00 1.0079 + 161 4 C 6 2.598347 6.629208 10.853560 4.00 12.0107 + 162 1 H 1 1.726815 6.675227 11.493422 1.00 1.0079 + 163 4 C 6 4.844466 6.468890 9.235546 4.00 12.0107 + 164 1 H 1 5.711104 6.384125 8.594609 1.00 1.0079 + 165 4 C 6 4.980504 6.740988 10.589457 4.00 12.0107 + 166 1 H 1 5.964872 6.871575 11.020257 1.00 1.0079 + 167 2 O 8 6.414813 3.914695 7.321378 6.00 15.9994 + 168 2 O 8 1.402810 16.247932 17.327327 6.00 15.9994 + 169 2 O 8 2.342206 5.168821 7.042741 6.00 15.9994 + 170 4 C 6 3.446369 5.692444 7.315780 4.00 12.0107 + 171 4 C 6 0.686164 15.310035 16.910916 4.00 12.0107 + 172 2 O 8 0.291494 3.597185 6.899472 6.00 15.9994 + 173 2 O 8 4.185157 18.907296 16.013154 6.00 15.9994 + 174 4 C 6 6.181661 21.779667 16.887630 4.00 12.0107 + 175 1 H 1 7.038239 21.297718 17.336960 1.00 1.0079 + 176 4 C 6 5.138856 20.999089 16.397924 4.00 12.0107 + 177 4 C 6 4.050221 21.616333 15.785361 4.00 12.0107 + 178 1 H 1 3.256085 21.001170 15.385770 1.00 1.0079 + 179 4 C 6 5.130936 19.528968 16.558784 4.00 12.0107 + 180 1 H 1 8.006191 13.164375 15.789885 1.00 1.0079 + 181 2 O 8 6.357583 2.776693 4.744903 6.00 15.9994 + 182 2 O 8 0.182756 3.481760 3.941675 6.00 15.9994 + 183 8 H 1 7.774637 3.200743 4.252120 1.00 1.0079 + 184 8 H 1 0.643164 2.676860 3.680813 1.00 1.0079 + 185 8 H 1 0.552764 18.286941 18.122533 1.00 1.0079 + 186 8 H 1 7.680191 18.811267 18.658309 1.00 1.0079 + 187 8 H 1 7.530700 17.900841 14.662615 1.00 1.0079 + 188 8 H 1 9.394954 17.962857 15.216168 1.00 1.0079 + 189 8 H 1 0.740893 3.894424 7.701029 1.00 1.0079 + 190 8 H 1 7.452935 3.742371 7.119399 1.00 1.0079 + 191 8 H 1 6.055657 3.175652 7.822772 1.00 1.0079 + 192 8 H 1 6.089778 1.896565 5.019970 1.00 1.0079 + 193 8 H 1 1.951734 19.650054 17.160284 1.00 1.0079 + 194 8 H 1 2.080691 17.253309 14.360495 1.00 1.0079 + + + + + SCF PARAMETERS Density guess: RESTART + -------------------------------------------------------- + max_scf: 40 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 1.00E-06 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + -------------------------------------------------------- + Outer loop SCF in use + No variables optimised in outer loop + eps_scf 1.00E-06 + max_scf 2 + No outer loop optimization + step_size 5.00E-01 + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 420 processors + PW_GRID| Real space group dimensions 15 28 + PW_GRID| the grid is blocked: YES + PW_GRID| Cutoff [a.u.] 350.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -67 67 Points: 135 + PW_GRID| Bounds 2 -180 179 Points: 360 + PW_GRID| Bounds 3 -180 179 Points: 360 + PW_GRID| Volume element (a.u.^3) 0.1590E-02 Volume (a.u.^3) 27820.3589 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 41657.1 42120 38880 + PW_GRID| G-Rays 308.6 312 288 + PW_GRID| Real Space Points 41657.1 42120 38880 + + PW_GRID| Information for grid number 2 + PW_GRID| Grid distributed over 420 processors + PW_GRID| Real space group dimensions 15 28 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 116.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -40 39 Points: 80 + PW_GRID| Bounds 2 -108 107 Points: 216 + PW_GRID| Bounds 3 -108 107 Points: 216 + PW_GRID| Volume element (a.u.^3) 0.7454E-02 Volume (a.u.^3) 27820.3589 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 8886.9 24960 0 + PW_GRID| G-Rays 111.1 312 0 + PW_GRID| Real Space Points 8886.9 10368 7560 + + PW_GRID| Information for grid number 3 + PW_GRID| Grid distributed over 420 processors + PW_GRID| Real space group dimensions 15 28 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 38.9 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -22 22 Points: 45 + PW_GRID| Bounds 2 -60 59 Points: 120 + PW_GRID| Bounds 3 -60 59 Points: 120 + PW_GRID| Volume element (a.u.^3) 0.4293E-01 Volume (a.u.^3) 27820.3589 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 1542.9 14040 0 + PW_GRID| G-Rays 34.3 312 0 + PW_GRID| Real Space Points 1542.9 1800 1440 + + PW_GRID| Information for grid number 4 + PW_GRID| Grid distributed over 420 processors + PW_GRID| Real space group dimensions 15 28 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 13.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -13 13 Points: 27 + PW_GRID| Bounds 2 -36 35 Points: 72 + PW_GRID| Bounds 3 -36 35 Points: 72 + PW_GRID| Volume element (a.u.^3) 0.1988 Volume (a.u.^3) 27820.3589 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 333.3 8424 0 + PW_GRID| G-Rays 12.3 312 0 + PW_GRID| Real Space Points 333.3 432 144 + + PW_GRID| Information for grid number 5 + PW_GRID| Grid distributed over 420 processors + PW_GRID| Real space group dimensions 15 28 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 4.3 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -7 7 Points: 15 + PW_GRID| Bounds 2 -20 19 Points: 40 + PW_GRID| Bounds 3 -20 19 Points: 40 + PW_GRID| Volume element (a.u.^3) 1.159 Volume (a.u.^3) 27820.3589 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 57.1 3900 0 + PW_GRID| G-Rays 3.8 260 0 + PW_GRID| Real Space Points 57.1 80 40 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -67 67 Points: 135 + RS_GRID| Bounds 2 -180 179 Points: 360 + RS_GRID| Bounds 3 -180 179 Points: 360 + RS_GRID| Real space distribution over 20 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 35 + RS_GRID| Real space distribution over 21 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 35 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 88.0 88 88 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 87.1 88 87 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -40 39 Points: 80 + RS_GRID| Bounds 2 -108 107 Points: 216 + RS_GRID| Bounds 3 -108 107 Points: 216 + RS_GRID| Real space distribution over 20 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 29 + RS_GRID| Real space distribution over 21 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 29 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 68.8 69 68 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 68.3 69 68 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -22 22 Points: 45 + RS_GRID| Bounds 2 -60 59 Points: 120 + RS_GRID| Bounds 3 -60 59 Points: 120 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -13 13 Points: 27 + RS_GRID| Bounds 2 -36 35 Points: 72 + RS_GRID| Bounds 3 -36 35 Points: 72 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 5 + RS_GRID| Bounds 1 -7 7 Points: 15 + RS_GRID| Bounds 2 -20 19 Points: 40 + RS_GRID| Bounds 3 -20 19 Points: 40 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + DISTRIBUTION OF THE PARTICLES (ROWS) + Process row Number of particles Number of matrix rows + 0 14 -1 + 1 14 -1 + 2 14 -1 + 3 14 -1 + 4 12 -1 + 5 15 -1 + 6 15 -1 + 7 13 -1 + 8 8 -1 + 9 15 -1 + 10 15 -1 + 11 15 -1 + 12 15 -1 + 13 15 -1 + Sum 194 -1 + + DISTRIBUTION OF THE PARTICLES (COLUMNS) + Process col Number of particles Number of matrix columns + 0 7 -1 + 1 7 -1 + 2 6 -1 + 3 7 -1 + 4 5 -1 + 5 7 -1 + 6 7 -1 + 7 7 -1 + 8 3 -1 + 9 7 -1 + 10 7 -1 + 11 7 -1 + 12 7 -1 + 13 7 -1 + 14 7 -1 + 15 7 -1 + 16 6 -1 + 17 0 -1 + 18 6 -1 + 19 7 -1 + 20 7 -1 + 21 7 -1 + 22 7 -1 + 23 7 -1 + 24 7 -1 + 25 7 -1 + 26 7 -1 + 27 7 -1 + 28 7 -1 + 29 7 -1 + Sum 194 -1 + + HFX_INFO| Replica ID: 1 + HFX_INFO| EPS_SCHWARZ: 1.0E-06 + HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06 + HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01 + HFX_INFO| NBINS: 64 + HFX_INFO| BLOCK_SIZE: 2 + HFX_INFO| FRACTION: 0.2750000000 + HFX_INFO| Interaction Potential: TRUNCATED + HFX_INFO| Cutoff Radius [angstrom]: 4.2000000000 + HFX_INFO| NUMBER_OF_SHELLS: AUTO + HFX_INFO| Number of periodic shells considered: -1 + HFX_INFO| Number of periodic cells considered: 29 + + + DISTRIBUTION OF THE NEIGHBOR LISTS + Total number of particle pairs: 2697912 + Total number of matrix elements: 287484423 + Average number of particle pairs: 6424 + Maximum number of particle pairs: 13297 + Average number of matrix element: 684487 + Maximum number of matrix elements: 1443585 + + + DISTRIBUTION OF THE OVERLAP MATRIX + Number of non-zero blocks: 18915 + Percentage non-zero blocks: 100.00 + Average number of blocks per CPU: 46 + Maximum number of blocks per CPU: 69 + Average number of matrix elements per CPU: 5662 + Maximum number of matrix elements per CPU: 19633 + + Spin 1 + + Number of electrons: 358 + Number of occupied orbitals: 358 + Number of molecular orbitals: 358 + + Spin 2 + + Number of electrons: 357 + Number of occupied orbitals: 357 + Number of molecular orbitals: 357 + + Number of orbital functions: 2172 + Number of independent orbital functions: 2172 + + Extrapolation method: initial_guess + + + CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION + + ---------------------------------- CDFT -------------------------------------- + Optimizing a density constraint in an external SCF loop + + Minimizer : Newton with backtracking line search + The Jacobian is restarted every 1 energy evaluation + or if the number of SCF iterations exceeds 1 + Optimizer step size : 0.5000 + + Type of constraint : Becke + Number of constraints : 2 + + Using element specific cutoffs for partitioning + Skipping distant gpoints: T + Precompute gradients : T + Using fragment densities: F + + Reusing preconditioner : T + using old preconditioner for upto 0 subsequent CDFT SCF + iterations if the relevant loop converged in less than 0 steps + + Calculating atomic Becke charges + Using atomic radii to generate a heteronuclear charge partitioning + + Confinement using a Gaussian shaped cavity is active + Type of Gaussian : vdW radius + Cavity threshold : 1.0000E-07 + + ---------------------------------- CDFT -------------------------------------- + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_ALL : diagonalization, state selective + Precond_solver : DEFAULT + stepsize : 0.15000000 energy_gap : 0.08000000 + ortho_irac : CHOL irac_degree : 4 + max_irac : 50 eps_irac : 0.10000E-09 + eps_irac_switch: 0.10000E-01 eps_irac_quick_exit: 0.10000E-04 + on_the_fly_loc : F + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + ----------------------- Becke atomic parameters ------------------------ + Atom Element Cutoff (angstrom) CDFT Radius (angstrom) + 1 H 3.500 0.530 + 2 O 3.500 0.600 + 3 O 3.500 0.600 + 4 O 3.500 0.600 + 5 Ru 3.500 0.820 + 6 Ru 3.500 0.820 + 7 O 3.500 0.600 + 8 C 3.500 0.770 + 9 H 3.500 0.530 + 10 C 3.500 0.770 + 11 C 3.500 0.770 + 12 H 3.500 0.530 + 13 C 3.500 0.770 + 14 O 3.500 0.600 + 15 O 3.500 0.600 + 16 O 3.500 0.600 + 17 O 3.500 0.600 + 18 Zn 3.500 0.740 + 19 C 3.500 0.770 + 20 C 3.500 0.770 + 21 N 3.500 0.750 + 22 C 3.500 0.770 + 23 N 3.500 0.750 + 24 N 3.500 0.750 + 25 N 3.500 0.750 + 26 C 3.500 0.770 + 27 H 3.500 0.530 + 28 C 3.500 0.770 + 29 H 3.500 0.530 + 30 C 3.500 0.770 + 31 C 3.500 0.770 + 32 H 3.500 0.530 + 33 C 3.500 0.770 + 34 C 3.500 0.770 + 35 C 3.500 0.770 + 36 C 3.500 0.770 + 37 C 3.500 0.770 + 38 C 3.500 0.770 + 39 C 3.500 0.770 + 40 C 3.500 0.770 + 41 H 3.500 0.530 + 42 C 3.500 0.770 + 43 H 3.500 0.530 + 44 C 3.500 0.770 + 45 C 3.500 0.770 + 46 H 3.500 0.530 + 47 C 3.500 0.770 + 48 H 3.500 0.530 + 49 C 3.500 0.770 + 50 C 3.500 0.770 + 51 H 3.500 0.530 + 52 C 3.500 0.770 + 53 H 3.500 0.530 + 54 C 3.500 0.770 + 55 H 3.500 0.530 + 56 C 3.500 0.770 + 57 C 3.500 0.770 + 58 H 3.500 0.530 + 59 C 3.500 0.770 + 60 H 3.500 0.530 + 61 C 3.500 0.770 + 62 C 3.500 0.770 + 63 C 3.500 0.770 + 64 C 3.500 0.770 + 65 C 3.500 0.770 + 66 H 3.500 0.530 + 67 C 3.500 0.770 + 68 C 3.500 0.770 + 69 H 3.500 0.530 + 70 C 3.500 0.770 + 71 H 3.500 0.530 + 72 C 3.500 0.770 + 73 H 3.500 0.530 + 74 C 3.500 0.770 + 75 H 3.500 0.530 + 76 C 3.500 0.770 + 77 H 3.500 0.530 + 78 C 3.500 0.770 + 79 H 3.500 0.530 + 80 O 3.500 0.600 + 81 O 3.500 0.600 + 82 O 3.500 0.600 + 83 C 3.500 0.770 + 84 C 3.500 0.770 + 85 Ru 3.500 0.820 + 86 O 3.500 0.600 + 87 Ru 3.500 0.820 + 88 O 3.500 0.600 + 89 O 3.500 0.600 + 90 O 3.500 0.600 + 91 C 3.500 0.770 + 92 H 3.500 0.530 + 93 C 3.500 0.770 + 94 C 3.500 0.770 + 95 H 3.500 0.530 + 96 O 3.500 0.600 + 97 C 3.500 0.770 + 98 C 3.500 0.770 + 99 H 3.500 0.530 + 100 C 3.500 0.770 + 101 C 3.500 0.770 + 102 H 3.500 0.530 + 103 C 3.500 0.770 + 104 O 3.500 0.600 + 105 Zn 3.500 0.740 + 106 C 3.500 0.770 + 107 C 3.500 0.770 + 108 N 3.500 0.750 + 109 C 3.500 0.770 + 110 N 3.500 0.750 + 111 N 3.500 0.750 + 112 N 3.500 0.750 + 113 C 3.500 0.770 + 114 H 3.500 0.530 + 115 C 3.500 0.770 + 116 H 3.500 0.530 + 117 C 3.500 0.770 + 118 C 3.500 0.770 + 119 H 3.500 0.530 + 120 C 3.500 0.770 + 121 C 3.500 0.770 + 122 C 3.500 0.770 + 123 C 3.500 0.770 + 124 C 3.500 0.770 + 125 C 3.500 0.770 + 126 C 3.500 0.770 + 127 C 3.500 0.770 + 128 H 3.500 0.530 + 129 C 3.500 0.770 + 130 H 3.500 0.530 + 131 C 3.500 0.770 + 132 C 3.500 0.770 + 133 H 3.500 0.530 + 134 C 3.500 0.770 + 135 H 3.500 0.530 + 136 C 3.500 0.770 + 137 C 3.500 0.770 + 138 H 3.500 0.530 + 139 C 3.500 0.770 + 140 H 3.500 0.530 + 141 C 3.500 0.770 + 142 H 3.500 0.530 + 143 C 3.500 0.770 + 144 C 3.500 0.770 + 145 H 3.500 0.530 + 146 C 3.500 0.770 + 147 H 3.500 0.530 + 148 C 3.500 0.770 + 149 C 3.500 0.770 + 150 C 3.500 0.770 + 151 C 3.500 0.770 + 152 C 3.500 0.770 + 153 H 3.500 0.530 + 154 C 3.500 0.770 + 155 C 3.500 0.770 + 156 H 3.500 0.530 + 157 C 3.500 0.770 + 158 H 3.500 0.530 + 159 C 3.500 0.770 + 160 H 3.500 0.530 + 161 C 3.500 0.770 + 162 H 3.500 0.530 + 163 C 3.500 0.770 + 164 H 3.500 0.530 + 165 C 3.500 0.770 + 166 H 3.500 0.530 + 167 O 3.500 0.600 + 168 O 3.500 0.600 + 169 O 3.500 0.600 + 170 C 3.500 0.770 + 171 C 3.500 0.770 + 172 O 3.500 0.600 + 173 O 3.500 0.600 + 174 C 3.500 0.770 + 175 H 3.500 0.530 + 176 C 3.500 0.770 + 177 C 3.500 0.770 + 178 H 3.500 0.530 + 179 C 3.500 0.770 + 180 H 3.500 0.530 + 181 O 3.500 0.600 + 182 O 3.500 0.600 + 183 H 3.500 0.370 + 184 H 3.500 0.370 + 185 H 3.500 0.370 + 186 H 3.500 0.370 + 187 H 3.500 0.370 + 188 H 3.500 0.370 + 189 H 3.500 0.370 + 190 H 3.500 0.370 + 191 H 3.500 0.370 + 192 H 3.500 0.370 + 193 H 3.500 0.370 + 194 H 3.500 0.370 + ------------------------------------------------------------------------ + + ----------------------- Becke group definitions ------------------------ + Atomic group 1 of 2 + Atom Element Coefficient + 46 H 1.000 + 58 H 1.000 + 48 H 1.000 + 69 H 1.000 + 51 H 1.000 + 71 H 1.000 + 66 H 1.000 + 60 H 1.000 + 45 C 1.000 + 57 C 1.000 + 61 C 1.000 + 37 C 1.000 + 35 C 1.000 + 47 C 1.000 + 68 C 1.000 + 63 C 1.000 + 20 C 1.000 + 49 C 1.000 + 50 C 1.000 + 70 C 1.000 + 62 C 1.000 + 19 C 1.000 + 44 C 1.000 + 65 C 1.000 + 59 C 1.000 + 67 C 1.000 + 22 C 1.000 + 38 C 1.000 + 18 Zn 1.000 + 21 N 1.000 + 23 N 1.000 + 24 N 1.000 + 25 N 1.000 + + Atomic group 2 of 2 + Atom Element Coefficient + 46 H 1.000 + 58 H 1.000 + 48 H 1.000 + 69 H 1.000 + 51 H 1.000 + 71 H 1.000 + 66 H 1.000 + 60 H 1.000 + 45 C 1.000 + 57 C 1.000 + 61 C 1.000 + 37 C 1.000 + 35 C 1.000 + 47 C 1.000 + 68 C 1.000 + 63 C 1.000 + 20 C 1.000 + 49 C 1.000 + 50 C 1.000 + 70 C 1.000 + 62 C 1.000 + 19 C 1.000 + 44 C 1.000 + 65 C 1.000 + 59 C 1.000 + 67 C 1.000 + 22 C 1.000 + 38 C 1.000 + 18 Zn 1.000 + 21 N 1.000 + 23 N 1.000 + 24 N 1.000 + 25 N 1.000 + ------------------------------------------------------------------------ + + --------------------- Becke constraint information --------------------- + Atomic group : 1 + Type of constraint : Beta spin density constraint + Target value of constraint : 59.000000000000 + Current value of constraint : 58.999632419368 + Deviation from target : -3.676E-04 + Strength of constraint : 0.063025105468 + + Atomic group : 2 + Type of constraint : Alpha spin density constraint + Target value of constraint : 60.000000000000 + Current value of constraint : 60.002166738412 + Deviation from target : 2.167E-03 + Strength of constraint : 0.038136738814 + ------------------------------------------------------------------------ + + ------------------------------------------ Becke atomic charges ------------------------------------------- + #Atom Element Is_constraint Core charge Population (alpha, beta) Net charge Spin population + 46 H T 1.000 0.470 0.470 0.061 -0.000 + 58 H T 1.000 0.307 0.307 0.387 0.000 + 48 H T 1.000 0.448 0.448 0.104 0.000 + 69 H T 1.000 0.512 0.514 -0.025 -0.002 + 51 H T 1.000 0.562 0.561 -0.123 0.001 + 71 H T 1.000 0.644 0.646 -0.290 -0.002 + 66 H T 1.000 0.889 0.884 -0.773 0.005 + 60 H T 1.000 0.624 0.625 -0.249 -0.001 + 45 C T 4.000 1.911 1.875 0.215 0.036 + 57 C T 4.000 1.691 1.722 0.587 -0.031 + 61 C T 4.000 1.930 1.900 0.169 0.030 + 37 C T 4.000 2.069 1.886 0.045 0.183 + 35 C T 4.000 1.956 1.994 0.050 -0.038 + 47 C T 4.000 1.864 1.815 0.321 0.050 + 68 C T 4.000 1.901 1.933 0.166 -0.032 + 63 C T 4.000 2.023 1.997 -0.019 0.026 + 20 C T 4.000 2.065 1.879 0.056 0.187 + 49 C T 4.000 1.950 1.988 0.062 -0.038 + 50 C T 4.000 1.934 1.893 0.173 0.041 + 70 C T 4.000 1.965 1.994 0.041 -0.029 + 62 C T 4.000 2.035 2.019 -0.054 0.016 + 19 C T 4.000 2.048 1.869 0.083 0.180 + 44 C T 4.000 2.059 2.095 -0.153 -0.036 + 65 C T 4.000 2.100 2.070 -0.170 0.029 + 59 C T 4.000 1.920 1.947 0.133 -0.027 + 67 C T 4.000 1.965 1.919 0.116 0.046 + 22 C T 4.000 2.082 1.917 0.002 0.165 + 38 C T 4.000 2.038 2.075 -0.113 -0.037 + 18 Zn T 12.000 5.410 5.398 1.192 0.013 + 21 N T 5.000 2.846 2.775 -0.621 0.071 + 23 N T 5.000 2.558 2.491 -0.049 0.067 + 24 N T 5.000 2.786 2.722 -0.508 0.064 + 25 N T 5.000 2.440 2.374 0.186 0.066 + + Total Charge and Spin Moment: 0.998 1.003 + + + HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 216 + HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 59485648674 + HFX_MEM_INFO| Number of sph. ERI's calculated: 84254593966 + HFX_MEM_INFO| Number of sph. ERI's stored in-core: 84254593966 + HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 + HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 + HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 104678 + HFX_MEM_INFO| Whereof max-vals [MiB]: 1965 + HFX_MEM_INFO| Total compression factor ERI's RAM: 6.14 + HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 + HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 + HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 108 + HFX_MEM_INFO| Size of buffers [MiB]: 8 + HFX_MEM_INFO| Number of periodic image cells considered: 29 + HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 585 + +qs_ot_get_orbitals_ref 0: ||P-I||= 0.85232E-09, ortho_irac = POLY +qs_ot_ref_poly 1: quick exit! +qs_ot_get_orbitals_ref 0: ||P-I||= 0.18978E-08, ortho_irac = POLY +qs_ot_ref_poly 1: quick exit! + 1 OT DIIS 0.15E+00 45.6 0.00000023 -1544.4756023218 -1.54E+03 + + *** SCF run converged in 1 steps *** + + + Electronic density on regular grids: -714.9999999044 0.0000000956 + Core density on regular grids: 715.9999999542 -0.0000000458 + Total charge density on r-space grids: 1.0000000498 + Total charge density g-space grids: 1.0000000498 + + Overlap energy of the core charge distribution: 0.00004483488459 + Self energy of the core charge distribution: -3391.30293247291138 + Core Hamiltonian energy: 982.92005005239230 + Hartree energy: 1215.00537899924393 + Exchange-correlation energy: -263.35427687823989 + Hartree-Fock Exchange energy: -87.35854541396301 + Dispersion energy: -0.38538090877607 + + Total energy: -1544.47560232184082 + + outer SCF iter = 1 RMS gradient = 0.23E-06 energy = -1544.4756023218 + outer SCF loop converged in 1 iterations or 1 steps + + + CDFT SCF iter = 1 RMS gradient = 0.22E-02 energy = -1544.4756023218 + CDFT SCF loop converged in 1 iterations or 1 steps + + + --------------------- Becke constraint information --------------------- + Atomic group : 1 + Type of constraint : Beta spin density constraint + Target value of constraint : 59.000000000000 + Current value of constraint : 58.999632419368 + Deviation from target : -3.676E-04 + Strength of constraint : 0.063025105468 + + Atomic group : 2 + Type of constraint : Alpha spin density constraint + Target value of constraint : 60.000000000000 + Current value of constraint : 60.002166738412 + Deviation from target : 2.167E-03 + Strength of constraint : 0.038136738814 + ------------------------------------------------------------------------ + + Calculate PDOS at iteration step 0 + Reached convergence in 1 iterations + + Compute 1814 additional unoccupied KS orbitals + + Prepare the list of atoms for LDOS. Number of lists: 5 + List 1 contains 194 atoms + List 2 contains 4 atoms + List 3 contains 31 atoms + List 4 contains 39 atoms + List 5 contains 73 atoms + + ---- PDOS: start iteration on the KS states --- + + Calculate PDOS at iteration step 0 + Reached convergence in 1 iterations + + Compute 1815 additional unoccupied KS orbitals + + Prepare the list of atoms for LDOS. Number of lists: 5 + List 1 contains 194 atoms + List 2 contains 4 atoms + List 3 contains 31 atoms + List 4 contains 39 atoms + List 5 contains 73 atoms + + ---- PDOS: start iteration on the KS states --- + + Integrated absolute spin density : 6.4548954029 + Ideal and single determinant S**2 : 0.750000 2.827411 + + The sum of alpha and beta density is written in cube file format to the file: + + RuTBPZn-ELECTRON_DENSITY-1_0.cube + + The spin density is written in cube file format to the file: + + RuTBPZn-SPIN_DENSITY-1_0.cube + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 H 1 0.455032 0.454483 0.090485 0.000549 + 2 O 2 3.183032 3.173987 -0.357020 0.009045 + 3 O 2 3.207907 3.213670 -0.421577 -0.005762 + 4 O 2 3.186654 3.192440 -0.379095 -0.005786 + 5 Ru 3 7.059960 7.969255 0.970785 -0.909295 + 6 Ru 3 7.100200 7.986847 0.912953 -0.886647 + 7 O 2 3.194715 3.198949 -0.393665 -0.004234 + 8 C 4 2.009749 2.014293 -0.024043 -0.004544 + 9 H 1 0.457167 0.457029 0.085804 0.000138 + 10 C 4 2.028994 2.026765 -0.055759 0.002229 + 11 C 4 2.014622 2.019212 -0.033834 -0.004591 + 12 H 1 0.462569 0.462533 0.074898 0.000036 + 13 C 4 1.826328 1.833803 0.339869 -0.007474 + 14 O 2 3.196945 3.190566 -0.387511 0.006379 + 15 O 2 3.180387 3.186409 -0.366796 -0.006022 + 16 O 2 3.189213 3.212725 -0.401938 -0.023512 + 17 O 2 3.172264 3.181538 -0.353802 -0.009274 + 18 Zn 5 5.724246 5.724780 0.550974 -0.000535 + 19 C 4 2.116951 1.878786 0.004262 0.238165 + 20 C 4 2.107326 1.870365 0.022309 0.236961 + 21 N 6 2.602185 2.508617 -0.110802 0.093567 + 22 C 4 2.123378 1.861918 0.014704 0.261459 + 23 N 6 2.595323 2.513076 -0.108399 0.082247 + 24 N 6 2.593550 2.515635 -0.109185 0.077915 + 25 N 6 2.598167 2.509295 -0.107462 0.088871 + 26 C 4 1.997978 2.008648 -0.006627 -0.010670 + 27 H 1 0.449237 0.448960 0.101803 0.000278 + 28 C 4 2.037181 2.021823 -0.059003 0.015358 + 29 H 1 0.462108 0.463586 0.074306 -0.001478 + 30 C 4 2.025006 2.070184 -0.095191 -0.045178 + 31 C 4 2.035799 2.018571 -0.054369 0.017228 + 32 H 1 0.466769 0.468346 0.064885 -0.001576 + 33 C 4 2.008355 2.019582 -0.027937 -0.011227 + 34 C 4 2.036248 2.021571 -0.057819 0.014677 + 35 C 4 1.939900 2.013828 0.046272 -0.073927 + 36 C 4 2.029656 2.062788 -0.092445 -0.033132 + 37 C 4 2.117648 1.870425 0.011927 0.247223 + 38 C 4 1.932392 2.012192 0.055416 -0.079800 + 39 C 4 2.026295 2.066339 -0.092634 -0.040044 + 40 C 4 2.035357 2.027746 -0.063103 0.007610 + 41 H 1 0.467191 0.468349 0.064460 -0.001158 + 42 C 4 2.035555 2.025679 -0.061233 0.009876 + 43 H 1 0.467254 0.468347 0.064399 -0.001092 + 44 C 4 1.935221 2.010745 0.054034 -0.075524 + 45 C 4 2.046090 1.986905 -0.032995 0.059185 + 46 H 1 0.453691 0.458904 0.087404 -0.005213 + 47 C 4 2.055314 1.985198 -0.040512 0.070117 + 48 H 1 0.449762 0.451780 0.098458 -0.002019 + 49 C 4 1.938544 2.009913 0.051543 -0.071369 + 50 C 4 2.047993 1.988931 -0.036924 0.059062 + 51 H 1 0.447727 0.449190 0.103082 -0.001463 + 52 C 4 2.031306 2.029763 -0.061069 0.001543 + 53 H 1 0.464639 0.465623 0.069738 -0.000985 + 54 C 4 2.029044 2.027072 -0.056116 0.001972 + 55 H 1 0.463523 0.463724 0.072754 -0.000201 + 56 C 4 2.020909 2.049438 -0.070347 -0.028528 + 57 C 4 2.005008 2.050867 -0.055875 -0.045859 + 58 H 1 0.452537 0.450930 0.096534 0.001607 + 59 C 4 2.006496 2.046281 -0.052777 -0.039785 + 60 H 1 0.451407 0.449451 0.099142 0.001956 + 61 C 4 1.972811 1.968260 0.058929 0.004550 + 62 C 4 1.968012 1.958682 0.073306 0.009330 + 63 C 4 1.976368 1.952577 0.071055 0.023791 + 64 C 4 2.025492 2.026578 -0.052070 -0.001086 + 65 C 4 2.043272 1.991296 -0.034568 0.051977 + 66 H 1 0.447686 0.449133 0.103181 -0.001446 + 67 C 4 1.967450 1.971327 0.061224 -0.003877 + 68 C 4 1.997597 2.046469 -0.044066 -0.048872 + 69 H 1 0.451401 0.452873 0.095727 -0.001472 + 70 C 4 2.001395 2.044155 -0.045551 -0.042760 + 71 H 1 0.450306 0.449452 0.100242 0.000854 + 72 C 4 2.011042 2.013608 -0.024650 -0.002566 + 73 H 1 0.457220 0.456942 0.085838 0.000279 + 74 C 4 2.023897 2.021167 -0.045063 0.002730 + 75 H 1 0.468101 0.469012 0.062886 -0.000911 + 76 C 4 2.016432 2.019049 -0.035481 -0.002616 + 77 H 1 0.464151 0.463852 0.071997 0.000299 + 78 C 4 2.030128 2.028690 -0.058818 0.001438 + 79 H 1 0.467868 0.468863 0.063268 -0.000995 + 80 O 2 3.311152 3.220143 -0.531296 0.091009 + 81 O 2 3.207041 3.199085 -0.406126 0.007955 + 82 O 2 3.184570 3.185116 -0.369687 -0.000546 + 83 C 4 1.828915 1.830140 0.340945 -0.001225 + 84 C 4 1.828417 1.833568 0.338015 -0.005151 + 85 Ru 7 7.969792 7.067274 0.962935 0.902518 + 86 O 2 3.310378 3.248326 -0.558703 0.062052 + 87 Ru 7 7.992296 7.087987 0.919717 0.904310 + 88 O 2 3.180342 3.185563 -0.365905 -0.005222 + 89 O 2 3.202539 3.198126 -0.400664 0.004413 + 90 O 2 3.195653 3.189305 -0.384957 0.006348 + 91 C 4 2.010361 2.015848 -0.026210 -0.005487 + 92 H 1 0.449773 0.449506 0.100721 0.000268 + 93 C 4 2.030565 2.024360 -0.054925 0.006205 + 94 C 4 2.009018 2.016069 -0.025087 -0.007051 + 95 H 1 0.449816 0.449473 0.100711 0.000343 + 96 O 2 3.178464 3.171870 -0.350334 0.006594 + 97 C 4 1.836072 1.836842 0.327087 -0.000770 + 98 C 4 2.015495 2.016911 -0.032406 -0.001416 + 99 H 1 0.453597 0.453589 0.092814 0.000008 + 100 C 4 2.035765 2.033627 -0.069392 0.002138 + 101 C 4 2.016440 2.017756 -0.034196 -0.001316 + 102 H 1 0.455502 0.455488 0.089010 0.000014 + 103 C 4 1.836775 1.838466 0.324759 -0.001691 + 104 O 2 3.182269 3.195172 -0.377441 -0.012904 + 105 Zn 5 5.743048 5.743060 0.513892 -0.000011 + 106 C 4 2.035054 2.035239 -0.070293 -0.000185 + 107 C 4 2.034359 2.034098 -0.068457 0.000262 + 108 N 6 2.563802 2.563881 -0.127683 -0.000079 + 109 C 4 2.037892 2.038142 -0.076034 -0.000250 + 110 N 6 2.563194 2.563173 -0.126368 0.000021 + 111 N 6 2.563866 2.563856 -0.127722 0.000011 + 112 N 6 2.565246 2.565341 -0.130587 -0.000095 + 113 C 4 2.008094 2.007254 -0.015348 0.000841 + 114 H 1 0.455763 0.455610 0.088626 0.000153 + 115 C 4 2.025828 2.026353 -0.052181 -0.000526 + 116 H 1 0.459828 0.459821 0.080351 0.000008 + 117 C 4 2.018037 2.016670 -0.034707 0.001367 + 118 C 4 2.023386 2.024157 -0.047543 -0.000771 + 119 H 1 0.460391 0.460354 0.079255 0.000037 + 120 C 4 2.019099 2.017853 -0.036951 0.001246 + 121 C 4 2.037136 2.037364 -0.074501 -0.000228 + 122 C 4 1.975916 1.975800 0.048284 0.000116 + 123 C 4 2.018147 2.017415 -0.035562 0.000732 + 124 C 4 2.036284 2.036516 -0.072800 -0.000232 + 125 C 4 1.976303 1.976190 0.047507 0.000112 + 126 C 4 2.016536 2.018237 -0.034772 -0.001701 + 127 C 4 2.025279 2.024480 -0.049759 0.000799 + 128 H 1 0.461838 0.461851 0.076312 -0.000013 + 129 C 4 2.025205 2.024483 -0.049688 0.000722 + 130 H 1 0.461469 0.461471 0.077060 -0.000002 + 131 C 4 1.977743 1.977687 0.044571 0.000056 + 132 C 4 2.033362 2.033367 -0.066728 -0.000005 + 133 H 1 0.468641 0.468642 0.062717 -0.000001 + 134 C 4 2.034042 2.034109 -0.068151 -0.000067 + 135 H 1 0.466521 0.466520 0.066959 0.000001 + 136 C 4 1.976599 1.976745 0.046656 -0.000147 + 137 C 4 2.034457 2.034383 -0.068840 0.000073 + 138 H 1 0.466746 0.466746 0.066508 0.000000 + 139 C 4 2.025313 2.026524 -0.051837 -0.001210 + 140 H 1 0.458227 0.458194 0.083579 0.000033 + 141 C 4 2.021474 2.022505 -0.043979 -0.001031 + 142 H 1 0.458767 0.458736 0.082497 0.000030 + 143 C 4 2.015634 2.013534 -0.029168 0.002100 + 144 C 4 2.035680 2.035648 -0.071327 0.000032 + 145 H 1 0.466359 0.466359 0.067282 -0.000000 + 146 C 4 2.037149 2.037138 -0.074287 0.000011 + 147 H 1 0.472735 0.472829 0.054436 -0.000094 + 148 C 4 1.977991 1.977897 0.044112 0.000094 + 149 C 4 1.976285 1.976204 0.047511 0.000080 + 150 C 4 1.976163 1.976286 0.047551 -0.000123 + 151 C 4 2.033684 2.034862 -0.068546 -0.001178 + 152 C 4 2.034484 2.034451 -0.068936 0.000033 + 153 H 1 0.470341 0.470358 0.059301 -0.000017 + 154 C 4 1.978909 1.978803 0.042288 0.000107 + 155 C 4 2.032220 2.032163 -0.064382 0.000057 + 156 H 1 0.464075 0.464073 0.071853 0.000002 + 157 C 4 2.032797 2.032883 -0.065681 -0.000086 + 158 H 1 0.465933 0.465928 0.068139 0.000004 + 159 C 4 2.017701 2.017102 -0.034803 0.000598 + 160 H 1 0.464070 0.464126 0.071804 -0.000056 + 161 C 4 2.019199 2.019816 -0.039015 -0.000618 + 162 H 1 0.460894 0.460896 0.078210 -0.000002 + 163 C 4 2.016968 2.016473 -0.033441 0.000496 + 164 H 1 0.455885 0.456107 0.088008 -0.000222 + 165 C 4 2.028567 2.028987 -0.057554 -0.000420 + 166 H 1 0.463498 0.463484 0.073018 0.000014 + 167 O 2 3.218439 3.224254 -0.442693 -0.005815 + 168 O 2 3.196948 3.179887 -0.376835 0.017060 + 169 O 2 3.182888 3.183967 -0.366855 -0.001079 + 170 C 4 1.830776 1.829427 0.339797 0.001349 + 171 C 4 1.834979 1.832870 0.332151 0.002108 + 172 O 2 3.251963 3.311853 -0.563816 -0.059889 + 173 O 2 3.184139 3.178671 -0.362810 0.005469 + 174 C 4 2.014090 2.012161 -0.026251 0.001930 + 175 H 1 0.462700 0.462716 0.074584 -0.000016 + 176 C 4 2.032919 2.033400 -0.066319 -0.000480 + 177 C 4 2.017873 2.016080 -0.033953 0.001794 + 178 H 1 0.458712 0.458715 0.082573 -0.000003 + 179 C 4 1.831554 1.826364 0.342081 0.005190 + 180 H 1 0.458922 0.458988 0.082090 -0.000066 + 181 O 2 3.225020 3.308571 -0.533591 -0.083552 + 182 O 2 3.191307 3.183895 -0.375201 0.007412 + 183 H 8 0.342049 0.342170 0.315781 -0.000121 + 184 H 8 0.392017 0.391997 0.215986 0.000019 + 185 H 8 0.346378 0.345312 0.308310 0.001066 + 186 H 8 0.388651 0.388250 0.223100 0.000401 + 187 H 8 0.398118 0.398798 0.203084 -0.000680 + 188 H 8 0.334040 0.332838 0.333121 0.001202 + 189 H 8 0.393641 0.393075 0.213285 0.000566 + 190 H 8 0.324461 0.327005 0.348534 -0.002544 + 191 H 8 0.387953 0.389379 0.222668 -0.001426 + 192 H 8 0.409849 0.408342 0.181808 0.001507 + 193 H 8 0.396208 0.397649 0.206142 -0.001441 + 194 H 8 0.395650 0.393883 0.210467 0.001767 + # Total charge and spin 358.000000 357.000000 1.000000 1.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Spin moment Net charge + 1 H 1 1.000 0.271 0.270 0.000 0.459 + 2 O 2 6.000 3.051 3.055 -0.004 -0.106 + 3 O 2 6.000 3.267 3.267 -0.001 -0.534 + 4 O 2 6.000 3.255 3.259 -0.004 -0.514 + 5 Ru 3 16.000 8.403 9.267 -0.864 -1.669 + 6 Ru 3 16.000 8.458 9.312 -0.854 -1.770 + 7 O 2 6.000 3.081 3.085 -0.004 -0.166 + 8 C 4 4.000 2.189 2.193 -0.003 -0.382 + 9 H 1 1.000 0.271 0.271 0.000 0.458 + 10 C 4 4.000 1.998 1.997 0.001 0.006 + 11 C 4 4.000 2.189 2.192 -0.003 -0.381 + 12 H 1 1.000 0.273 0.273 0.000 0.455 + 13 C 4 4.000 1.706 1.711 -0.005 0.582 + 14 O 2 6.000 3.071 3.076 -0.005 -0.147 + 15 O 2 6.000 3.050 3.055 -0.005 -0.106 + 16 O 2 6.000 3.063 3.097 -0.033 -0.160 + 17 O 2 6.000 3.043 3.061 -0.018 -0.105 + 18 Zn 5 12.000 6.692 6.658 0.034 -1.350 + 19 C 4 4.000 2.046 1.865 0.181 0.089 + 20 C 4 4.000 2.044 1.863 0.180 0.093 + 21 N 6 5.000 2.489 2.419 0.070 0.092 + 22 C 4 4.000 2.055 1.857 0.198 0.088 + 23 N 6 5.000 2.482 2.421 0.061 0.097 + 24 N 6 5.000 2.480 2.421 0.058 0.099 + 25 N 6 5.000 2.483 2.418 0.065 0.100 + 26 C 4 4.000 2.149 2.155 -0.007 -0.304 + 27 H 1 1.000 0.267 0.267 0.000 0.466 + 28 C 4 4.000 2.232 2.219 0.012 -0.451 + 29 H 1 1.000 0.274 0.274 -0.000 0.452 + 30 C 4 4.000 2.002 2.019 -0.016 -0.021 + 31 C 4 4.000 2.234 2.220 0.014 -0.455 + 32 H 1 1.000 0.275 0.276 -0.000 0.449 + 33 C 4 4.000 2.188 2.195 -0.007 -0.383 + 34 C 4 4.000 1.997 1.987 0.010 0.016 + 35 C 4 4.000 1.915 1.953 -0.039 0.132 + 36 C 4 4.000 2.005 2.014 -0.009 -0.020 + 37 C 4 4.000 2.053 1.864 0.189 0.083 + 38 C 4 4.000 1.913 1.956 -0.043 0.131 + 39 C 4 4.000 2.005 2.019 -0.014 -0.025 + 40 C 4 4.000 2.232 2.225 0.007 -0.457 + 41 H 1 1.000 0.275 0.276 -0.000 0.449 + 42 C 4 4.000 2.233 2.224 0.009 -0.456 + 43 H 1 1.000 0.275 0.276 -0.000 0.449 + 44 C 4 4.000 1.913 1.954 -0.042 0.133 + 45 C 4 4.000 2.222 2.182 0.040 -0.404 + 46 H 1 1.000 0.265 0.266 -0.001 0.468 + 47 C 4 4.000 2.227 2.176 0.051 -0.402 + 48 H 1 1.000 0.266 0.267 -0.001 0.467 + 49 C 4 4.000 1.914 1.952 -0.038 0.134 + 50 C 4 4.000 2.220 2.177 0.043 -0.397 + 51 H 1 1.000 0.265 0.266 -0.001 0.469 + 52 C 4 4.000 2.227 2.224 0.003 -0.451 + 53 H 1 1.000 0.274 0.275 -0.000 0.451 + 54 C 4 4.000 2.227 2.223 0.004 -0.449 + 55 H 1 1.000 0.275 0.275 -0.000 0.450 + 56 C 4 4.000 2.001 2.010 -0.009 -0.011 + 57 C 4 4.000 2.194 2.227 -0.033 -0.421 + 58 H 1 1.000 0.267 0.266 0.001 0.467 + 59 C 4 4.000 2.197 2.226 -0.029 -0.422 + 60 H 1 1.000 0.266 0.266 0.000 0.468 + 61 C 4 4.000 1.935 1.914 0.021 0.150 + 62 C 4 4.000 1.933 1.910 0.023 0.157 + 63 C 4 4.000 1.939 1.905 0.033 0.156 + 64 C 4 4.000 1.995 1.997 -0.001 0.008 + 65 C 4 4.000 2.219 2.183 0.036 -0.401 + 66 H 1 1.000 0.265 0.265 -0.000 0.470 + 67 C 4 4.000 1.931 1.917 0.014 0.152 + 68 C 4 4.000 2.188 2.224 -0.036 -0.411 + 69 H 1 1.000 0.266 0.265 0.000 0.469 + 70 C 4 4.000 2.188 2.220 -0.032 -0.408 + 71 H 1 1.000 0.266 0.265 0.000 0.469 + 72 C 4 4.000 2.187 2.189 -0.002 -0.377 + 73 H 1 1.000 0.271 0.271 0.000 0.458 + 74 C 4 4.000 2.226 2.222 0.004 -0.448 + 75 H 1 1.000 0.275 0.276 -0.000 0.449 + 76 C 4 4.000 2.199 2.201 -0.002 -0.401 + 77 H 1 1.000 0.273 0.272 0.000 0.455 + 78 C 4 4.000 2.231 2.228 0.003 -0.459 + 79 H 1 1.000 0.275 0.275 -0.000 0.450 + 80 O 2 6.000 3.260 3.163 0.097 -0.423 + 81 O 2 6.000 3.094 3.074 0.021 -0.168 + 82 O 2 6.000 3.074 3.075 -0.001 -0.149 + 83 C 4 4.000 1.719 1.719 0.000 0.562 + 84 C 4 4.000 1.711 1.714 -0.003 0.575 + 85 Ru 7 16.000 9.272 8.412 0.860 -1.685 + 86 O 2 6.000 3.269 3.198 0.072 -0.467 + 87 Ru 7 16.000 9.309 8.439 0.870 -1.748 + 88 O 2 6.000 3.062 3.055 0.008 -0.117 + 89 O 2 6.000 3.087 3.073 0.014 -0.159 + 90 O 2 6.000 3.074 3.056 0.018 -0.130 + 91 C 4 4.000 2.185 2.188 -0.004 -0.373 + 92 H 1 1.000 0.269 0.269 0.000 0.462 + 93 C 4 4.000 1.997 1.993 0.004 0.010 + 94 C 4 4.000 2.182 2.186 -0.005 -0.368 + 95 H 1 1.000 0.269 0.269 0.000 0.462 + 96 O 2 6.000 3.059 3.048 0.011 -0.107 + 97 C 4 4.000 1.724 1.722 0.001 0.554 + 98 C 4 4.000 2.189 2.190 -0.001 -0.379 + 99 H 1 1.000 0.270 0.270 -0.000 0.459 + 100 C 4 4.000 2.004 2.002 0.002 -0.006 + 101 C 4 4.000 2.192 2.193 -0.001 -0.385 + 102 H 1 1.000 0.271 0.271 -0.000 0.458 + 103 C 4 4.000 1.722 1.725 -0.004 0.553 + 104 O 2 6.000 3.049 3.073 -0.024 -0.122 + 105 Zn 5 12.000 6.703 6.703 -0.000 -1.406 + 106 C 4 4.000 1.990 1.990 -0.000 0.019 + 107 C 4 4.000 1.990 1.990 0.000 0.021 + 108 N 6 5.000 2.457 2.457 -0.000 0.086 + 109 C 4 4.000 1.993 1.993 -0.000 0.014 + 110 N 6 5.000 2.455 2.455 0.000 0.089 + 111 N 6 5.000 2.457 2.457 0.000 0.085 + 112 N 6 5.000 2.459 2.459 -0.000 0.082 + 113 C 4 4.000 2.158 2.157 0.001 -0.315 + 114 H 1 1.000 0.268 0.268 -0.000 0.464 + 115 C 4 4.000 2.224 2.224 -0.000 -0.448 + 116 H 1 1.000 0.273 0.273 -0.000 0.453 + 117 C 4 4.000 1.994 1.993 0.001 0.012 + 118 C 4 4.000 2.222 2.223 -0.000 -0.445 + 119 H 1 1.000 0.273 0.273 0.000 0.453 + 120 C 4 4.000 2.199 2.197 0.001 -0.396 + 121 C 4 4.000 2.002 2.002 -0.000 -0.005 + 122 C 4 4.000 1.935 1.935 0.000 0.131 + 123 C 4 4.000 1.995 1.994 0.001 0.011 + 124 C 4 4.000 1.992 1.992 -0.000 0.017 + 125 C 4 4.000 1.936 1.936 0.000 0.128 + 126 C 4 4.000 1.995 1.996 -0.001 0.009 + 127 C 4 4.000 2.223 2.223 0.000 -0.446 + 128 H 1 1.000 0.274 0.274 -0.000 0.453 + 129 C 4 4.000 2.223 2.223 0.000 -0.446 + 130 H 1 1.000 0.274 0.274 0.000 0.453 + 131 C 4 4.000 1.936 1.936 0.000 0.127 + 132 C 4 4.000 2.223 2.223 0.000 -0.446 + 133 H 1 1.000 0.271 0.271 0.000 0.458 + 134 C 4 4.000 2.221 2.221 -0.000 -0.442 + 135 H 1 1.000 0.271 0.271 0.000 0.459 + 136 C 4 4.000 1.934 1.934 -0.000 0.131 + 137 C 4 4.000 2.223 2.223 0.000 -0.446 + 138 H 1 1.000 0.271 0.271 -0.000 0.459 + 139 C 4 4.000 2.222 2.223 -0.001 -0.445 + 140 H 1 1.000 0.273 0.273 0.000 0.454 + 141 C 4 4.000 2.219 2.220 -0.001 -0.438 + 142 H 1 1.000 0.273 0.273 0.000 0.454 + 143 C 4 4.000 1.993 1.991 0.002 0.016 + 144 C 4 4.000 2.225 2.225 0.000 -0.450 + 145 H 1 1.000 0.271 0.271 0.000 0.459 + 146 C 4 4.000 2.231 2.231 -0.000 -0.463 + 147 H 1 1.000 0.272 0.272 -0.000 0.457 + 148 C 4 4.000 1.936 1.936 0.000 0.129 + 149 C 4 4.000 1.935 1.935 0.000 0.130 + 150 C 4 4.000 1.935 1.935 -0.000 0.130 + 151 C 4 4.000 2.002 2.003 -0.001 -0.005 + 152 C 4 4.000 2.227 2.227 0.000 -0.454 + 153 H 1 1.000 0.271 0.271 -0.000 0.458 + 154 C 4 4.000 1.937 1.937 0.000 0.125 + 155 C 4 4.000 2.220 2.220 0.000 -0.439 + 156 H 1 1.000 0.270 0.270 -0.000 0.460 + 157 C 4 4.000 2.220 2.220 -0.000 -0.440 + 158 H 1 1.000 0.270 0.270 0.000 0.459 + 159 C 4 4.000 2.198 2.198 0.000 -0.396 + 160 H 1 1.000 0.273 0.273 -0.000 0.454 + 161 C 4 4.000 2.220 2.220 -0.000 -0.440 + 162 H 1 1.000 0.273 0.273 -0.000 0.453 + 163 C 4 4.000 2.190 2.190 0.000 -0.380 + 164 H 1 1.000 0.271 0.271 -0.000 0.458 + 165 C 4 4.000 2.227 2.228 -0.000 -0.455 + 166 H 1 1.000 0.274 0.274 0.000 0.452 + 167 O 2 6.000 3.251 3.266 -0.015 -0.517 + 168 O 2 6.000 3.066 3.048 0.018 -0.113 + 169 O 2 6.000 3.075 3.076 -0.001 -0.152 + 170 C 4 4.000 1.714 1.714 -0.001 0.572 + 171 C 4 4.000 1.718 1.715 0.003 0.567 + 172 O 2 6.000 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------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops 6 x 3 x 6 1728 100.0% 0.0% 0.0% + flops 6 x 54 x 6 3888 100.0% 0.0% 0.0% + flops 25 x 26 x 5 13000 100.0% 0.0% 0.0% + flops 25 x 26 x 6 15600 100.0% 0.0% 0.0% + flops 65 x 3 x 6 18720 100.0% 0.0% 0.0% + flops 25 x 25 x 5 18750 100.0% 0.0% 0.0% + flops 75 x 3 x 6 21600 100.0% 0.0% 0.0% + flops 25 x 25 x 6 22500 100.0% 0.0% 0.0% + flops 65 x 6 x 6 23400 100.0% 0.0% 0.0% + flops 75 x 6 x 6 27000 100.0% 0.0% 0.0% + flops 94 x 3 x 6 27072 100.0% 0.0% 0.0% + flops 104 x 3 x 6 29952 100.0% 0.0% 0.0% + flops 65 x 3 x 5 31200 100.0% 0.0% 0.0% + flops 94 x 6 x 6 33840 100.0% 0.0% 0.0% + flops 123 x 3 x 6 35424 100.0% 0.0% 0.0% + flops 65 x 55 x 5 35750 100.0% 0.0% 0.0% + flops 75 x 3 x 5 36000 100.0% 0.0% 0.0% + flops 104 x 6 x 6 37440 100.0% 0.0% 0.0% + flops 26 x 25 x 5 39000 100.0% 0.0% 0.0% + flops 75 x 55 x 5 41250 100.0% 0.0% 0.0% + flops 65 x 54 x 6 42120 100.0% 0.0% 0.0% + 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------------------------------------------------------------------------------- + # multiplications 12014 + max memory usage/rank 731.226112E+06 + # max total images/rank 15 + # max 3D layers 1 + # MPI messages exchanged 3219271440 + MPI messages size (bytes): + total size 2.347351E+12 + min size 0.000000E+00 + max size 72.520000E+03 + average size 729.155884E+00 + MPI breakdown and total messages size (bytes): + size <= 128 2993694186 1243786800 + 128 < size <= 8192 128510397 503841873416 + 8192 < size <= 32768 92123198 1597769686760 + 32768 < size <= 131072 4943659 247364777680 + 131072 < size <= 4194304 0 0 + 4194304 < size <= 16777216 0 0 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + + *** WARNING in dbcsr/mm/dbcsr_mm.F:267 :: Using a non-square number of *** + *** MPI ranks might lead to poor performance. *** + *** Used ranks: 420 *** + *** Suggested: 400 841 *** + + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 704 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 90307005 cutoff [a.u.] 350.00 + count for grid 2: 112179107 cutoff [a.u.] 116.67 + count for grid 3: 59014729 cutoff [a.u.] 38.89 + count for grid 4: 31275325 cutoff [a.u.] 12.96 + count for grid 5: 15052909 cutoff [a.u.] 4.32 + total gridlevel count : 307829075 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 546 + MP_Bcast 6193 844370. + MP_Allreduce 38585 2123. + MP_Sync 101962 + MP_Alltoall 39744 + MP_ISendRecv 30168 14543. + MP_Wait 3107897 + MP_comm_split 249 + MP_ISend 15394334 737. + MP_IRecv 15394205 705. + MP_Recv 101293 2998. + MP_Memory 4693126 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 6.0 (Development Version), the CP2K developers group (2017). + CP2K is freely available from https://www.cp2k.org/ . + + Holmberg, N; Laasonen, K. + Journal of Chemical Theory and Computation, 13 (2), (2017). + Efficient Constrained Density Functional Theory Implementation for Simulation of + Condensed Phase Electron Transfer Reactions. + http://dx.doi.org/10.1021/acs.jctc.6b01085 + + + Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. + Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). + GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. + http://dx.doi.org/10.1002/9781118670712.ch8 + + + Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. + PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). + Sparse matrix multiplication: The distributed block-compressed sparse + row library. + http://dx.doi.org/10.1016/j.parco.2014.03.012 + + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + http://dx.doi.org/10.1002/wcms.1159 + + + Grimme, S; Ehrlich, S; Goerigk, L. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). + Effect of the damping function in dispersion corrected density functional theory. + http://dx.doi.org/10.1002/jcc.21759 + + + Guidon, M; Hutter, J; VandeVondele, J. + JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6 (8), 2348-2364 (2010). + Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations. + http://dx.doi.org/10.1021/ct1002225 + + + Grimme, S; Antony, J; Ehrlich, S; Krieg, H. + JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). + A consistent and accurate ab initio parametrization of density + functional dispersion correction (DFT-D) for the 94 elements H-Pu. + http://dx.doi.org/10.1063/1.3382344 + + + Guidon, M; Hutter, J; VandeVondele, J. + JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (11), 3010-3021 (2009). + Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using + Gaussian Basis Sets. + http://dx.doi.org/10.1021/ct900494g + + + Guidon, M; Schiffmann, F; Hutter, J; VandeVondele, J. + JOURNAL OF CHEMICAL PHYSICS, 128 (21), 214104 (2008). + Ab initio molecular dynamics using hybrid density functionals. + http://dx.doi.org/10.1063/1.2931945 + + + Weber, V; VandeVondele, J; Hutter, J; Niklasson, AMN. + JOURNAL OF CHEMICAL PHYSICS, 128 (8), 084113 (2008). + Direct energy functional minimization under orthogonality constraints. + http://dx.doi.org/10.1063/1.2841077 + + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in + gas and condensed phases. + http://dx.doi.org/10.1063/1.2770708 + + + Krack, M. + THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + http://dx.doi.org/10.1007/s00214-005-0655-y + + + VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; + Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). + QUICKSTEP: Fast and accurate density functional calculations using a + mixed Gaussian and plane waves approach. + http://dx.doi.org/10.1016/j.cpc.2004.12.014 + + + Frigo, M; Johnson, SG. + PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). + The design and implementation of FFTW3. + http://dx.doi.org/10.1109/JPROC.2004.840301 + + + Heyd, J; Scuseria, GE. + JOURNAL OF CHEMICAL PHYSICS, 120 (16), 7274-7280 (2004). + Assessment and validation of a screened Coulomb hybrid density + functional. + http://dx.doi.org/10.1063/1.1668634 + + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). + An efficient orbital transformation method for electronic structure + calculations. + http://dx.doi.org/10.1063/1.1543154 + + + Hartwigsen, C; Goedecker, S; Hutter, J. + PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + http://dx.doi.org/10.1103/PhysRevB.58.3641 + + + Lippert, G; Hutter, J; Parrinello, M. + MOLECULAR PHYSICS, 92 (3), 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + http://dx.doi.org/10.1080/002689797170220 + + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + http://dx.doi.org/10.1103/PhysRevLett.77.3865 + + + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + http://dx.doi.org/10.1103/PhysRevB.54.1703 + + + Becke, AD. JOURNAL OF CHEMICAL PHYSICS, 88 (4), 2547-2553 (1988). + A multicenter numerical integration scheme for polyatomic molecules. + http://dx.doi.org/10.1063/1.454033 + + + ------------------------------------------------------------------------------- + - - + - T I M I N G - + - - + ------------------------------------------------------------------------------- + SUBROUTINE CALLS ASD SELF TIME TOTAL TIME + MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM + CP2K 1 1.0 0.154 0.184 503.931 503.932 + qs_energies 1 2.0 0.000 0.000 500.772 500.773 + mp_sum_l 20226 9.1 159.774 283.149 159.774 283.149 + qs_energies_init_hamiltonians 1 3.0 0.000 0.000 281.130 281.130 + build_core_hamiltonian_matrix 1 4.0 0.000 0.000 272.331 272.332 + dump_info_core_hamiltonian 1 5.0 0.000 0.000 149.722 272.051 + cp_dbcsr_write_matrix_dist 1 6.0 0.000 0.000 149.722 272.051 + build_core_ppnl 1 5.0 116.006 257.709 116.006 257.709 + scf_post_calculation_gpw 1 3.0 0.000 0.000 168.548 168.548 + ot_eigensolver 4 6.0 0.016 0.018 150.025 150.033 + make_lumo 1 4.0 0.000 0.000 148.899 148.899 + dbcsr_multiply_generic 12014 7.8 0.935 1.009 134.399 137.156 + multiply_cannon 12014 8.8 17.908 18.340 91.526 97.457 + ot_mini 909 6.0 0.005 0.006 64.722 64.731 + qs_ot_get_derivative 456 7.0 0.005 0.005 64.013 64.207 + cdft_scf_loop 1 3.0 0.000 0.000 47.321 47.322 + scf_env_do_scf 1 4.0 0.000 0.000 47.321 47.321 + init_scf_loop 1 5.0 0.000 0.000 45.224 45.226 + qs_ks_update_qs_env 2 6.0 0.000 0.000 42.709 42.709 + rebuild_ks_matrix 1 7.0 0.000 0.000 42.709 42.709 + qs_ks_build_kohn_sham_matrix 1 8.0 0.000 0.000 42.709 42.709 + qs_ot_get_p 934 6.0 0.019 0.030 35.927 36.544 + qs_ot_get_derivative_taylor 350 8.0 0.014 0.015 35.437 35.547 + hfx_ks_matrix 1 9.0 0.000 0.000 34.522 34.522 + integrate_four_center 1 10.0 0.055 0.445 34.521 34.522 + make_m2s 24028 8.8 1.771 1.859 30.081 30.555 + mp_waitall_1 3106244 10.9 20.559 27.292 20.559 27.292 + make_images 24028 9.8 3.040 3.108 23.372 23.742 + integrate_four_center_main 1 11.0 0.001 0.002 20.383 21.429 + integrate_four_center_bin 65 12.0 20.382 21.428 20.382 21.428 + qs_ot_get_orbitals 934 6.0 0.005 0.006 19.894 20.099 + multiply_cannon_metrocomm1 360420 9.8 1.174 1.233 13.896 20.071 + multiply_cannon_metrocomm2 5226090 9.8 11.630 11.956 18.871 20.034 + mp_allgather_i34 12014 9.8 17.064 18.652 17.064 18.652 + multiply_cannon_metrocomm3 360420 9.8 0.981 1.051 7.467 18.460 + make_images_sizes 24028 10.8 0.029 0.035 14.589 14.907 + mp_alltoall_i44 24028 11.8 14.560 14.879 14.560 14.879 + build_core_ppl 1 5.0 6.399 14.462 6.399 14.462 + mp_sync 101962 6.4 13.191 13.938 13.191 13.938 + multiply_cannon_metrocomm4 2438842 9.8 5.644 5.934 10.620 12.370 + pw_to_cube 15 5.2 0.143 9.841 11.971 11.974 + qs_ot_p2m_diag 231 7.0 0.006 0.007 11.395 11.613 + qs_ot_p2m_taylor 703 7.0 0.009 0.010 10.916 11.512 + write_available_results 1 4.0 0.000 0.000 11.340 11.341 + qs_ot_get_derivative_diag 106 8.0 0.003 0.004 11.292 11.324 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 1 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2019-09-26 01:06:24.547 + ***** ** *** *** ** PROGRAM RAN ON i25r05c03s07 + ** **** ****** PROGRAM RAN BY di52dem + ***** ** ** ** ** PROGRAM PROCESS ID 9470 + **** ** ******* ** PROGRAM STOPPED IN /gpfs/work/pr27sa/di52dem/CHOLE/DOS diff --git a/test/outputs/tddft_cp2k_6.0.out b/test/outputs/tddft_cp2k_6.0.out new file mode 100755 index 00000000..c1899f7d --- /dev/null +++ b/test/outputs/tddft_cp2k_6.0.out @@ -0,0 +1,4004 @@ + DBCSR| Multiplication driver BLAS + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 1000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Multiplication size stacks 3 + DBCSR| Number of 3D layers SINGLE + DBCSR| Use MPI memory allocation T + DBCSR| Use RMA algorithm F + DBCSR| Use Communication thread T + DBCSR| Communication thread load 87 + + + **** **** ****** ** PROGRAM STARTED AT 2019-05-16 01:18:59.194 + ***** ** *** *** ** PROGRAM STARTED ON i21r02c03s11 + ** **** ****** PROGRAM STARTED BY di52dem + ***** ** ** ** ** PROGRAM PROCESS ID 14540 + **** ** ******* ** PROGRAM STARTED IN /gpfs/work/pr27sa/di52dem/TdPBE0 + + CP2K| version string: CP2K version 6.0 (Development Version) + CP2K| source code revision number: + CP2K| cp2kflags: omp libint fftw3 parallel mpi3 scalapack + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Mo 5. Nov 12:30:51 CET 2018 + CP2K| Program compiled on login10 + CP2K| Program compiled for thin + CP2K| Data directory path /lrz/noarch/src/applications/cp2k/cp2k/cp2k/data + CP2K| Input file name OPT.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name /home/hpc/pr27sa/di52dem/data/BASIS_MOLO + GLOBAL| Potential file name /home/hpc/pr27sa/di52dem/data/GTH_POTENT + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name TCPP.xyz + GLOBAL| Method name CP2K + GLOBAL| Project name TCPP + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. SL + GLOBAL| Run type ENERGY + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths F + GLOBAL| Global print level MEDIUM + GLOBAL| Total number of message passing processes 324 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2697 v3 @ 2.60GHz + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 65847228 65847228 65847228 65847228 + MEMORY| MemFree 59704908 59274836 59747556 59383641 + MEMORY| Buffers 0 0 0 0 + MEMORY| Cached 2760080 2760080 2962644 2873915 + MEMORY| Slab 206448 206448 252612 240882 + MEMORY| SReclaimable 34156 34156 50056 46365 + MEMORY| MemLikelyFree 62499144 62211148 62700592 62303922 + + + *** Fundamental physical constants (SI units) *** + + *** Literature: B. J. Mohr and B. N. Taylor, + *** CODATA recommended values of the fundamental physical + *** constants: 2006, Web Version 5.1 + *** http://physics.nist.gov/constants + + Speed of light in vacuum [m/s] 2.99792458000000E+08 + Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 + Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 + Planck constant (h) [J*s] 6.62606896000000E-34 + Planck constant (h-bar) [J*s] 1.05457162825177E-34 + Elementary charge [C] 1.60217648700000E-19 + Electron mass [kg] 9.10938215000000E-31 + Electron g factor [ ] -2.00231930436220E+00 + Proton mass [kg] 1.67262163700000E-27 + Fine-structure constant 7.29735253760000E-03 + Rydberg constant [1/m] 1.09737315685270E+07 + Avogadro constant [1/mol] 6.02214179000000E+23 + Boltzmann constant [J/K] 1.38065040000000E-23 + Atomic mass unit [kg] 1.66053878200000E-27 + Bohr radius [m] 5.29177208590000E-11 + + *** Conversion factors *** + + [u] -> [a.u.] 1.82288848426455E+03 + [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 + [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 + [a.u.] -> [s] 2.41888432650478E-17 + [a.u.] -> [fs] 2.41888432650478E-02 + [a.u.] -> [J] 4.35974393937059E-18 + [a.u.] -> [N] 8.23872205491840E-08 + [a.u.] -> [K] 3.15774647902944E+05 + [a.u.] -> [kJ/mol] 2.62549961709828E+03 + [a.u.] -> [kcal/mol] 6.27509468713739E+02 + [a.u.] -> [Pa] 2.94210107994716E+13 + [a.u.] -> [bar] 2.94210107994716E+08 + [a.u.] -> [atm] 2.90362800883016E+08 + [a.u.] -> [eV] 2.72113838565563E+01 + [a.u.] -> [Hz] 6.57968392072181E+15 + [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 + [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 + + + CELL_TOP| Volume [angstrom^3]: 27000.000 + CELL_TOP| Vector a [angstrom 30.000 0.000 0.000 |a| = 30.000 + CELL_TOP| Vector b [angstrom 0.000 30.000 0.000 |b| = 30.000 + CELL_TOP| Vector c [angstrom 0.000 0.000 30.000 |c| = 30.000 + CELL_TOP| Angle (b,c), alpha [degree]: 90.000 + CELL_TOP| Angle (a,c), beta [degree]: 90.000 + CELL_TOP| Angle (a,b), gamma [degree]: 90.000 + CELL_TOP| Numerically orthorhombic: YES + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + CELL| Volume [angstrom^3]: 27000.000 + CELL| Vector a [angstrom]: 30.000 0.000 0.000 |a| = 30.000 + CELL| Vector b [angstrom]: 0.000 30.000 0.000 |b| = 30.000 + CELL| Vector c [angstrom]: 0.000 0.000 30.000 |c| = 30.000 + CELL| Angle (b,c), alpha [degree]: 90.000 + CELL| Angle (a,c), beta [degree]: 90.000 + CELL| Angle (a,b), gamma [degree]: 90.000 + CELL| Numerically orthorhombic: YES + + CELL_REF| Volume [angstrom^3]: 27000.000 + CELL_REF| Vector a [angstrom 30.000 0.000 0.000 |a| = 30.000 + CELL_REF| Vector b [angstrom 0.000 30.000 0.000 |b| = 30.000 + CELL_REF| Vector c [angstrom 0.000 0.000 30.000 |c| = 30.000 + CELL_REF| Angle (b,c), alpha [degree]: 90.000 + CELL_REF| Angle (a,c), beta [degree]: 90.000 + CELL_REF| Angle (a,b), gamma [degree]: 90.000 + CELL_REF| Numerically orthorhombic: YES + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000 - 2017) ** + ** ** + ******************************************************************************* + + DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS + DFT| Multiplicity 2 + DFT| Number of spin states 2 + DFT| Charge 0 + DFT| Self-interaction correction (SIC) NO + DFT| Cutoffs: density 1.000000E-10 + DFT| gradient 1.000000E-10 + DFT| tau 1.000000E-10 + DFT| cutoff_smoothing_range 0.000000E+00 + DFT| XC density smoothing NONE + DFT| XC derivatives SPLINE2_SMOOTH + FUNCTIONAL| ROUTINE=NEW + FUNCTIONAL| PBE: + FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, + FUNCTIONAL| pp. 3865-3868, (1996)sx=0.750sc=1.000{spin polarized} + vdW POTENTIAL| Pair Potential + vdW POTENTIAL| DFT-D3 (Version 3.1) + vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) + vdW POTENTIAL| Zero Damping + vdW POTENTIAL| Cutoff Radius [Bohr]: 37.79 + vdW POTENTIAL| s6 Scaling Factor: 1.0000 + vdW POTENTIAL| sr6 Scaling Factor: 1.2870 + vdW POTENTIAL| s8 Scaling Factor: 0.9280 + vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 + + QS| Method: GPW + QS| Density plane wave grid type NON-SPHERICAL FULLSPACE + QS| Number of grid levels: 4 + QS| Density cutoff [a.u.]: 225.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 225.0 + QS| 2) grid level 75.0 + QS| 3) grid level 25.0 + QS| 4) grid level 8.3 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 25.0 + QS| Consistent realspace mapping and integration + QS| Interaction thresholds: eps_pgf_orb: 1.0E-33 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-12 + QS| eps_rho_gspace: 1.0E-10 + QS| eps_rho_rspace: 1.0E-10 + QS| eps_gvg_rspace: 1.0E-05 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 1.0E-07 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: C Number of atoms: 48 + + Orbital Basis Set DZVP-MOLOPT-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 6.132625 -0.263661 + 2.625196 -0.231112 + 1.045457 0.042712 + 0.478316 0.306085 + 0.178617 0.065483 + 0.075145 0.000568 + 0.030287 0.000417 + + 1 2 3s 6.132625 0.131937 + 2.625196 0.414269 + 1.045457 -0.593590 + 0.478316 0.644922 + 0.178617 0.069203 + 0.075145 -0.145101 + 0.030287 0.008247 + + 1 3 3px 6.132625 0.562677 + 2.625196 0.633910 + 1.045457 0.379157 + 0.478316 0.235193 + 0.178617 0.052379 + 0.075145 0.003677 + 0.030287 0.000105 + 1 3 3py 6.132625 0.562677 + 2.625196 0.633910 + 1.045457 0.379157 + 0.478316 0.235193 + 0.178617 0.052379 + 0.075145 0.003677 + 0.030287 0.000105 + 1 3 3pz 6.132625 0.562677 + 2.625196 0.633910 + 1.045457 0.379157 + 0.478316 0.235193 + 0.178617 0.052379 + 0.075145 0.003677 + 0.030287 0.000105 + + 1 4 4px 6.132625 -0.472364 + 2.625196 -0.221326 + 1.045457 -0.481781 + 0.478316 0.135466 + 0.178617 0.072281 + 0.075145 0.024920 + 0.030287 0.002706 + 1 4 4py 6.132625 -0.472364 + 2.625196 -0.221326 + 1.045457 -0.481781 + 0.478316 0.135466 + 0.178617 0.072281 + 0.075145 0.024920 + 0.030287 0.002706 + 1 4 4pz 6.132625 -0.472364 + 2.625196 -0.221326 + 1.045457 -0.481781 + 0.478316 0.135466 + 0.178617 0.072281 + 0.075145 0.024920 + 0.030287 0.002706 + + 1 5 4dx2 6.132625 0.874783 + 2.625196 0.375772 + 1.045457 0.653959 + 0.478316 0.191007 + 0.178617 0.018656 + 0.075145 0.003649 + 0.030287 -0.000011 + 1 5 4dxy 6.132625 1.515169 + 2.625196 0.650856 + 1.045457 1.132690 + 0.478316 0.330834 + 0.178617 0.032314 + 0.075145 0.006321 + 0.030287 -0.000019 + 1 5 4dxz 6.132625 1.515169 + 2.625196 0.650856 + 1.045457 1.132690 + 0.478316 0.330834 + 0.178617 0.032314 + 0.075145 0.006321 + 0.030287 -0.000019 + 1 5 4dy2 6.132625 0.874783 + 2.625196 0.375772 + 1.045457 0.653959 + 0.478316 0.191007 + 0.178617 0.018656 + 0.075145 0.003649 + 0.030287 -0.000011 + 1 5 4dyz 6.132625 1.515169 + 2.625196 0.650856 + 1.045457 1.132690 + 0.478316 0.330834 + 0.178617 0.032314 + 0.075145 0.006321 + 0.030287 -0.000019 + 1 5 4dz2 6.132625 0.874783 + 2.625196 0.375772 + 1.045457 0.653959 + 0.478316 0.191007 + 0.178617 0.018656 + 0.075145 0.003649 + 0.030287 -0.000011 + + Auxiliary Fit Basis Set pFIT3 + + Number of orbital shell sets: 7 + Number of orbital shells: 7 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 18 + Number of spherical basis functions: 17 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 1s 0.143490 0.166160 + + 2 1 1s 0.450840 0.392127 + + 3 1 1s 4.420950 2.172935 + + 4 1 1px 0.152150 0.135450 + 4 1 1py 0.152150 0.135450 + 4 1 1pz 0.152150 0.135450 + + 5 1 1px 0.670820 0.865362 + 5 1 1py 0.670820 0.865362 + 5 1 1pz 0.670820 0.865362 + + 6 1 1px 3.053900 5.754513 + 6 1 1py 3.053900 5.754513 + 6 1 1pz 3.053900 5.754513 + + 7 1 1dx2 0.800000 1.113825 + 7 1 1dxy 0.800000 1.929201 + 7 1 1dxz 0.800000 1.929201 + 7 1 1dy2 0.800000 1.113825 + 7 1 1dyz 0.800000 1.929201 + 7 1 1dz2 0.800000 1.113825 + + GTH Potential information for GTH-PBE-q4 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 4.364419 + Electronic configuration (s p d ...): 2 2 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.338471 -8.803674 1.339211 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.302576 9.622487 + 1 0.291507 + + 2. Atomic kind: N Number of atoms: 4 + + Orbital Basis Set TZVP-MOLOPT-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 7 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 18 + Number of spherical basis functions: 17 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 9.042730 -0.237404 + 3.882225 -0.265910 + 1.512880 0.102064 + 0.586631 0.295369 + 0.222851 0.088647 + 0.084583 0.003860 + 0.039194 0.000722 + + 1 2 3s 9.042730 0.259152 + 3.882225 0.251432 + 1.512880 -0.043896 + 0.586631 -0.328079 + 0.222851 0.175857 + 0.084583 0.069169 + 0.039194 0.004207 + + 1 3 4s 9.042730 0.330627 + 3.882225 0.738242 + 1.512880 -0.570149 + 0.586631 0.474918 + 0.222851 0.192885 + 0.084583 -0.214824 + 0.039194 0.031577 + + 1 4 3px 9.042730 0.822162 + 3.882225 0.990771 + 1.512880 0.665657 + 0.586631 0.321705 + 0.222851 0.063706 + 0.084583 0.004155 + 0.039194 -0.000005 + 1 4 3py 9.042730 0.822162 + 3.882225 0.990771 + 1.512880 0.665657 + 0.586631 0.321705 + 0.222851 0.063706 + 0.084583 0.004155 + 0.039194 -0.000005 + 1 4 3pz 9.042730 0.822162 + 3.882225 0.990771 + 1.512880 0.665657 + 0.586631 0.321705 + 0.222851 0.063706 + 0.084583 0.004155 + 0.039194 -0.000005 + + 1 5 4px 9.042730 -0.251449 + 3.882225 -0.215479 + 1.512880 -0.200519 + 0.586631 -0.125283 + 0.222851 0.136219 + 0.084583 0.034362 + 0.039194 0.000879 + 1 5 4py 9.042730 -0.251449 + 3.882225 -0.215479 + 1.512880 -0.200519 + 0.586631 -0.125283 + 0.222851 0.136219 + 0.084583 0.034362 + 0.039194 0.000879 + 1 5 4pz 9.042730 -0.251449 + 3.882225 -0.215479 + 1.512880 -0.200519 + 0.586631 -0.125283 + 0.222851 0.136219 + 0.084583 0.034362 + 0.039194 0.000879 + + 1 6 5px 9.042730 -1.546561 + 3.882225 0.742834 + 1.512880 -1.783177 + 0.586631 0.969458 + 0.222851 0.077327 + 0.084583 -0.117711 + 0.039194 0.027593 + 1 6 5py 9.042730 -1.546561 + 3.882225 0.742834 + 1.512880 -1.783177 + 0.586631 0.969458 + 0.222851 0.077327 + 0.084583 -0.117711 + 0.039194 0.027593 + 1 6 5pz 9.042730 -1.546561 + 3.882225 0.742834 + 1.512880 -1.783177 + 0.586631 0.969458 + 0.222851 0.077327 + 0.084583 -0.117711 + 0.039194 0.027593 + + 1 7 4dx2 9.042730 1.099742 + 3.882225 0.532064 + 1.512880 0.873643 + 0.586631 0.456348 + 0.222851 0.017840 + 0.084583 -0.000857 + 0.039194 -0.000086 + 1 7 4dxy 9.042730 1.904809 + 3.882225 0.921562 + 1.512880 1.513195 + 0.586631 0.790419 + 0.222851 0.030900 + 0.084583 -0.001484 + 0.039194 -0.000150 + 1 7 4dxz 9.042730 1.904809 + 3.882225 0.921562 + 1.512880 1.513195 + 0.586631 0.790419 + 0.222851 0.030900 + 0.084583 -0.001484 + 0.039194 -0.000150 + 1 7 4dy2 9.042730 1.099742 + 3.882225 0.532064 + 1.512880 0.873643 + 0.586631 0.456348 + 0.222851 0.017840 + 0.084583 -0.000857 + 0.039194 -0.000086 + 1 7 4dyz 9.042730 1.904809 + 3.882225 0.921562 + 1.512880 1.513195 + 0.586631 0.790419 + 0.222851 0.030900 + 0.084583 -0.001484 + 0.039194 -0.000150 + 1 7 4dz2 9.042730 1.099742 + 3.882225 0.532064 + 1.512880 0.873643 + 0.586631 0.456348 + 0.222851 0.017840 + 0.084583 -0.000857 + 0.039194 -0.000086 + + Auxiliary Fit Basis Set pFIT3 + + Number of orbital shell sets: 7 + Number of orbital shells: 7 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 18 + Number of spherical basis functions: 17 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 1s 0.202700 0.215303 + + 2 1 1s 0.651190 0.516643 + + 3 1 1s 6.295090 2.832445 + + 4 1 1px 0.225130 0.221046 + 4 1 1py 0.225130 0.221046 + 4 1 1pz 0.225130 0.221046 + + 5 1 1px 0.997700 1.421314 + 5 1 1py 0.997700 1.421314 + 5 1 1pz 0.997700 1.421314 + + 6 1 1px 4.447200 9.205522 + 6 1 1py 4.447200 9.205522 + 6 1 1pz 4.447200 9.205522 + + 7 1 1dx2 0.900000 1.368781 + 7 1 1dxy 0.900000 2.370798 + 7 1 1dxz 0.900000 2.370798 + 7 1 1dy2 0.900000 1.368781 + 7 1 1dyz 0.900000 2.370798 + 7 1 1dz2 0.900000 1.368781 + + GTH Potential information for GTH-PBE-q5 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 6.208322 + Electronic configuration (s p d ...): 2 3 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.283791 -12.415226 1.868096 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.255405 13.630263 + 1 0.245495 + + 3. Atomic kind: O Number of atoms: 8 + + Orbital Basis Set DZVP-MOLOPT-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 12.015955 -0.284499 + 5.108150 -0.322498 + 2.048398 0.148191 + 0.832382 0.295475 + 0.352316 0.150829 + 0.142977 0.015788 + 0.046761 -0.000019 + + 1 2 3s 12.015955 0.725622 + 5.108150 0.644384 + 2.048398 -0.157350 + 0.832382 -0.853528 + 0.352316 0.146068 + 0.142977 0.153978 + 0.046761 0.000658 + + 1 3 3px 12.015955 1.192141 + 5.108150 1.354170 + 2.048398 0.897267 + 0.832382 0.408839 + 0.352316 0.116648 + 0.142977 0.022184 + 0.046761 0.000308 + 1 3 3py 12.015955 1.192141 + 5.108150 1.354170 + 2.048398 0.897267 + 0.832382 0.408839 + 0.352316 0.116648 + 0.142977 0.022184 + 0.046761 0.000308 + 1 3 3pz 12.015955 1.192141 + 5.108150 1.354170 + 2.048398 0.897267 + 0.832382 0.408839 + 0.352316 0.116648 + 0.142977 0.022184 + 0.046761 0.000308 + + 1 4 4px 12.015955 -1.062381 + 5.108150 -1.285791 + 2.048398 -0.727000 + 0.832382 -0.522764 + 0.352316 0.182681 + 0.142977 0.087560 + 0.046761 0.000981 + 1 4 4py 12.015955 -1.062381 + 5.108150 -1.285791 + 2.048398 -0.727000 + 0.832382 -0.522764 + 0.352316 0.182681 + 0.142977 0.087560 + 0.046761 0.000981 + 1 4 4pz 12.015955 -1.062381 + 5.108150 -1.285791 + 2.048398 -0.727000 + 0.832382 -0.522764 + 0.352316 0.182681 + 0.142977 0.087560 + 0.046761 0.000981 + + 1 5 4dx2 12.015955 1.125955 + 5.108150 1.160468 + 2.048398 0.999335 + 0.832382 0.756334 + 0.352316 0.048604 + 0.142977 0.010378 + 0.046761 -0.000027 + 1 5 4dxy 12.015955 1.950212 + 5.108150 2.009990 + 2.048398 1.730899 + 0.832382 1.310009 + 0.352316 0.084185 + 0.142977 0.017974 + 0.046761 -0.000046 + 1 5 4dxz 12.015955 1.950212 + 5.108150 2.009990 + 2.048398 1.730899 + 0.832382 1.310009 + 0.352316 0.084185 + 0.142977 0.017974 + 0.046761 -0.000046 + 1 5 4dy2 12.015955 1.125955 + 5.108150 1.160468 + 2.048398 0.999335 + 0.832382 0.756334 + 0.352316 0.048604 + 0.142977 0.010378 + 0.046761 -0.000027 + 1 5 4dyz 12.015955 1.950212 + 5.108150 2.009990 + 2.048398 1.730899 + 0.832382 1.310009 + 0.352316 0.084185 + 0.142977 0.017974 + 0.046761 -0.000046 + 1 5 4dz2 12.015955 1.125955 + 5.108150 1.160468 + 2.048398 0.999335 + 0.832382 0.756334 + 0.352316 0.048604 + 0.142977 0.010378 + 0.046761 -0.000027 + + Auxiliary Fit Basis Set pFIT3 + + Number of orbital shell sets: 7 + Number of orbital shells: 7 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 18 + Number of spherical basis functions: 17 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 1s 0.270610 0.267404 + + 2 1 1s 0.884930 0.650267 + + 3 1 1s 8.504090 3.549204 + + 4 1 1px 0.310400 0.330250 + 4 1 1py 0.310400 0.330250 + 4 1 1pz 0.310400 0.330250 + + 5 1 1px 1.382560 2.136954 + 5 1 1py 1.382560 2.136954 + 5 1 1pz 1.382560 2.136954 + + 6 1 1px 6.082640 13.616178 + 6 1 1py 6.082640 13.616178 + 6 1 1pz 6.082640 13.616178 + + 7 1 1dx2 1.000000 1.645923 + 7 1 1dxy 1.000000 2.850822 + 7 1 1dxz 1.000000 2.850822 + 7 1 1dy2 1.000000 1.645923 + 7 1 1dyz 1.000000 2.850822 + 7 1 1dz2 1.000000 1.645923 + + GTH Potential information for GTH-PBE-q6 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 8.360253 + Electronic configuration (s p d ...): 2 4 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.244554 -16.667215 2.487311 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.220956 18.337458 + 1 0.211332 + + 4. Atomic kind: Co Number of atoms: 1 + + Orbital Basis Set TZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 11 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 41 + Number of spherical basis functions: 35 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 8.365268 1.924378 + 4.376457 -0.109961 + 1.999998 -1.218901 + 0.834300 -0.170695 + 0.307482 0.064251 + 0.095840 -0.037951 + + 1 2 3s 8.365268 -0.886901 + 4.376457 0.766715 + 1.999998 -0.291048 + 0.834300 -0.425223 + 0.307482 0.049368 + 0.095840 0.124719 + + 1 3 4s 8.365268 1.605435 + 4.376457 0.124176 + 1.999998 -0.607419 + 0.834300 0.382472 + 0.307482 -0.519695 + 0.095840 0.083226 + + 1 4 5s 8.365268 1.395801 + 4.376457 -1.060028 + 1.999998 0.101998 + 0.834300 0.210519 + 0.307482 0.105135 + 0.095840 0.056491 + + 1 5 3px 8.365268 0.910760 + 4.376457 -2.016773 + 1.999998 -1.712999 + 0.834300 -0.403487 + 0.307482 -0.031047 + 0.095840 0.005898 + 1 5 3py 8.365268 0.910760 + 4.376457 -2.016773 + 1.999998 -1.712999 + 0.834300 -0.403487 + 0.307482 -0.031047 + 0.095840 0.005898 + 1 5 3pz 8.365268 0.910760 + 4.376457 -2.016773 + 1.999998 -1.712999 + 0.834300 -0.403487 + 0.307482 -0.031047 + 0.095840 0.005898 + + 1 6 4px 8.365268 -0.210213 + 4.376457 0.101287 + 1.999998 0.132997 + 0.834300 -0.057829 + 0.307482 0.153764 + 0.095840 0.048543 + 1 6 4py 8.365268 -0.210213 + 4.376457 0.101287 + 1.999998 0.132997 + 0.834300 -0.057829 + 0.307482 0.153764 + 0.095840 0.048543 + 1 6 4pz 8.365268 -0.210213 + 4.376457 0.101287 + 1.999998 0.132997 + 0.834300 -0.057829 + 0.307482 0.153764 + 0.095840 0.048543 + + 1 7 5px 8.365268 0.980112 + 4.376457 0.332999 + 1.999998 1.923077 + 0.834300 -0.351506 + 0.307482 -0.401645 + 0.095840 0.064495 + 1 7 5py 8.365268 0.980112 + 4.376457 0.332999 + 1.999998 1.923077 + 0.834300 -0.351506 + 0.307482 -0.401645 + 0.095840 0.064495 + 1 7 5pz 8.365268 0.980112 + 4.376457 0.332999 + 1.999998 1.923077 + 0.834300 -0.351506 + 0.307482 -0.401645 + 0.095840 0.064495 + + 1 8 4dx2 8.365268 9.725787 + 4.376457 5.108212 + 1.999998 1.640339 + 0.834300 0.436347 + 0.307482 0.056177 + 0.095840 0.001064 + 1 8 4dxy 8.365268 16.845557 + 4.376457 8.847683 + 1.999998 2.841151 + 0.834300 0.755775 + 0.307482 0.097301 + 0.095840 0.001843 + 1 8 4dxz 8.365268 16.845557 + 4.376457 8.847683 + 1.999998 2.841151 + 0.834300 0.755775 + 0.307482 0.097301 + 0.095840 0.001843 + 1 8 4dy2 8.365268 9.725787 + 4.376457 5.108212 + 1.999998 1.640339 + 0.834300 0.436347 + 0.307482 0.056177 + 0.095840 0.001064 + 1 8 4dyz 8.365268 16.845557 + 4.376457 8.847683 + 1.999998 2.841151 + 0.834300 0.755775 + 0.307482 0.097301 + 0.095840 0.001843 + 1 8 4dz2 8.365268 9.725787 + 4.376457 5.108212 + 1.999998 1.640339 + 0.834300 0.436347 + 0.307482 0.056177 + 0.095840 0.001064 + + 1 9 5dx2 8.365268 -5.230662 + 4.376457 -3.007254 + 1.999998 -1.056238 + 0.834300 -0.149494 + 0.307482 0.092734 + 0.095840 0.018086 + 1 9 5dxy 8.365268 -9.059773 + 4.376457 -5.208717 + 1.999998 -1.829458 + 0.834300 -0.258932 + 0.307482 0.160620 + 0.095840 0.031326 + 1 9 5dxz 8.365268 -9.059773 + 4.376457 -5.208717 + 1.999998 -1.829458 + 0.834300 -0.258932 + 0.307482 0.160620 + 0.095840 0.031326 + 1 9 5dy2 8.365268 -5.230662 + 4.376457 -3.007254 + 1.999998 -1.056238 + 0.834300 -0.149494 + 0.307482 0.092734 + 0.095840 0.018086 + 1 9 5dyz 8.365268 -9.059773 + 4.376457 -5.208717 + 1.999998 -1.829458 + 0.834300 -0.258932 + 0.307482 0.160620 + 0.095840 0.031326 + 1 9 5dz2 8.365268 -5.230662 + 4.376457 -3.007254 + 1.999998 -1.056238 + 0.834300 -0.149494 + 0.307482 0.092734 + 0.095840 0.018086 + + 1 10 6dx2 8.365268 11.255091 + 4.376457 7.424184 + 1.999998 3.441122 + 0.834300 -0.567181 + 0.307482 -0.105605 + 0.095840 0.014029 + 1 10 6dxy 8.365268 19.494389 + 4.376457 12.859064 + 1.999998 5.960198 + 0.834300 -0.982387 + 0.307482 -0.182913 + 0.095840 0.024299 + 1 10 6dxz 8.365268 19.494389 + 4.376457 12.859064 + 1.999998 5.960198 + 0.834300 -0.982387 + 0.307482 -0.182913 + 0.095840 0.024299 + 1 10 6dy2 8.365268 11.255091 + 4.376457 7.424184 + 1.999998 3.441122 + 0.834300 -0.567181 + 0.307482 -0.105605 + 0.095840 0.014029 + 1 10 6dyz 8.365268 19.494389 + 4.376457 12.859064 + 1.999998 5.960198 + 0.834300 -0.982387 + 0.307482 -0.182913 + 0.095840 0.024299 + 1 10 6dz2 8.365268 11.255091 + 4.376457 7.424184 + 1.999998 3.441122 + 0.834300 -0.567181 + 0.307482 -0.105605 + 0.095840 0.014029 + + 1 11 5fx3 8.365268 0.376644 + 4.376457 -0.787988 + 1.999998 -0.169072 + 0.834300 -0.368559 + 0.307482 -0.054769 + 0.095840 -0.002602 + 1 11 5fx2y 8.365268 0.842202 + 4.376457 -1.761994 + 1.999998 -0.378057 + 0.834300 -0.824124 + 0.307482 -0.122468 + 0.095840 -0.005817 + 1 11 5fx2z 8.365268 0.842202 + 4.376457 -1.761994 + 1.999998 -0.378057 + 0.834300 -0.824124 + 0.307482 -0.122468 + 0.095840 -0.005817 + 1 11 5fxy2 8.365268 0.842202 + 4.376457 -1.761994 + 1.999998 -0.378057 + 0.834300 -0.824124 + 0.307482 -0.122468 + 0.095840 -0.005817 + 1 11 5fxyz 8.365268 1.458737 + 4.376457 -3.051863 + 1.999998 -0.654814 + 0.834300 -1.427424 + 0.307482 -0.212121 + 0.095840 -0.010076 + 1 11 5fxz2 8.365268 0.842202 + 4.376457 -1.761994 + 1.999998 -0.378057 + 0.834300 -0.824124 + 0.307482 -0.122468 + 0.095840 -0.005817 + 1 11 5fy3 8.365268 0.376644 + 4.376457 -0.787988 + 1.999998 -0.169072 + 0.834300 -0.368559 + 0.307482 -0.054769 + 0.095840 -0.002602 + 1 11 5fy2z 8.365268 0.842202 + 4.376457 -1.761994 + 1.999998 -0.378057 + 0.834300 -0.824124 + 0.307482 -0.122468 + 0.095840 -0.005817 + 1 11 5fyz2 8.365268 0.842202 + 4.376457 -1.761994 + 1.999998 -0.378057 + 0.834300 -0.824124 + 0.307482 -0.122468 + 0.095840 -0.005817 + 1 11 5fz3 8.365268 0.376644 + 4.376457 -0.787988 + 1.999998 -0.169072 + 0.834300 -0.368559 + 0.307482 -0.054769 + 0.095840 -0.002602 + + Auxiliary Fit Basis Set cFIT10 + + Number of orbital shell sets: 6 + Number of orbital shells: 7 + Number of primitive Cartesian functions: 10 + Number of Cartesian basis functions: 21 + Number of spherical basis functions: 19 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 1s 0.125783 0.150531 + + 2 1 1s 0.565036 0.110023 + 1.647462 0.994109 + 7.697337 -0.997458 + + 2 2 2s 0.565036 -0.150563 + 1.647462 0.366430 + 7.697337 2.853192 + + 3 1 1px 0.198223 0.188531 + 3 1 1py 0.198223 0.188531 + 3 1 1pz 0.198223 0.188531 + + 4 1 1px 0.920112 0.610955 + 2.697295 2.981695 + 4 1 1py 0.920112 0.610955 + 2.697295 2.981695 + 4 1 1pz 0.920112 0.610955 + 2.697295 2.981695 + + 5 1 1dx2 0.359372 0.274544 + 5 1 1dxy 0.359372 0.475525 + 5 1 1dxz 0.359372 0.475525 + 5 1 1dy2 0.359372 0.274544 + 5 1 1dyz 0.359372 0.475525 + 5 1 1dz2 0.359372 0.274544 + + 6 1 1dx2 1.545683 2.394313 + 5.865347 17.317828 + 6 1 1dxy 1.545683 4.147072 + 5.865347 29.995359 + 6 1 1dxz 1.545683 4.147072 + 5.865347 29.995359 + 6 1 1dy2 1.545683 2.394313 + 5.865347 17.317828 + 6 1 1dyz 1.545683 4.147072 + 5.865347 29.995359 + 6 1 1dz2 1.545683 2.394313 + 5.865347 17.317828 + + GTH Potential information for GTH-PBE-q17 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 3.967467 + Electronic configuration (s p d ...): 4 6 7 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.355000 4.828197 0.368143 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.276801 -0.584496 9.286293 + 9.286293 -11.988552 + 1 0.268158 -6.851953 5.680133 + 5.680133 -6.720824 + 2 0.222584 -12.333150 + + 5. Atomic kind: H Number of atoms: 28 + + Orbital Basis Set DZVP-MOLOPT-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 3 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 5 + Number of spherical basis functions: 5 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 11.478000 0.129129 + 3.700759 0.177012 + 1.446884 0.141285 + 0.716815 0.245670 + 0.247919 0.094768 + 0.066918 0.004062 + 0.021708 -0.000053 + + 1 2 3s 11.478000 -0.079256 + 3.700759 -0.152992 + 1.446884 0.015066 + 0.716815 -0.331234 + 0.247919 0.210690 + 0.066918 0.058630 + 0.021708 -0.003429 + + 1 3 3px 11.478000 0.325290 + 3.700759 0.187466 + 1.446884 0.443300 + 0.716815 0.267738 + 0.247919 0.088285 + 0.066918 0.019092 + 0.021708 0.000629 + 1 3 3py 11.478000 0.325290 + 3.700759 0.187466 + 1.446884 0.443300 + 0.716815 0.267738 + 0.247919 0.088285 + 0.066918 0.019092 + 0.021708 0.000629 + 1 3 3pz 11.478000 0.325290 + 3.700759 0.187466 + 1.446884 0.443300 + 0.716815 0.267738 + 0.247919 0.088285 + 0.066918 0.019092 + 0.021708 0.000629 + + Auxiliary Fit Basis Set pFIT3 + + Number of orbital shell sets: 4 + Number of orbital shells: 4 + Number of primitive Cartesian functions: 4 + Number of Cartesian basis functions: 6 + Number of spherical basis functions: 6 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 1s 0.113290 0.139173 + + 2 1 1s 0.551250 0.455955 + + 3 1 1s 3.585030 1.856862 + + 4 1 1px 1.000000 1.425411 + 4 1 1py 1.000000 1.425411 + 4 1 1pz 1.000000 1.425411 + + GTH Potential information for GTH-PBE-q1 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 12.500000 + Electronic configuration (s p d ...): 1 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.200000 -4.178900 0.724463 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 5 + - Atoms: 89 + - Shell sets: 89 + - Shells: 403 + - Primitive Cartesian functions: 622 + - Cartesian basis functions: 1037 + - Spherical basis functions: 971 + + Maximum angular momentum of- Orbital basis functions: 3 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 3 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom + + Atom Kind Element X Y Z Z(eff) Mass + + 1 1 C 6 13.102892 13.077695 12.636444 4.00 12.0107 + 2 1 C 6 14.169061 12.493815 13.307077 4.00 12.0107 + 3 1 C 6 12.657680 14.363082 12.913399 4.00 12.0107 + 4 1 C 6 12.391685 12.287537 11.589860 4.00 12.0107 + 5 2 N 7 14.931726 13.083493 14.287914 5.00 14.0067 + 6 1 C 6 14.615447 11.155399 13.056981 4.00 12.0107 + 7 2 N 7 13.199149 15.228074 13.834553 5.00 14.0067 + 8 1 C 6 11.512041 14.948812 12.282208 4.00 12.0107 + 9 1 C 6 12.504945 12.630321 10.242053 4.00 12.0107 + 10 1 C 6 11.594510 11.193326 11.932691 4.00 12.0107 + 11 1 C 6 15.842752 12.121193 14.656792 4.00 12.0107 + 12 1 C 6 15.638842 10.918856 13.904708 4.00 12.0107 + 13 1 C 6 12.400230 16.345810 13.784315 4.00 12.0107 + 14 1 C 6 11.353639 16.176579 12.820128 4.00 12.0107 + 15 1 C 6 11.844838 11.903205 9.263764 4.00 12.0107 + 16 1 C 6 10.937701 10.459732 10.958576 4.00 12.0107 + 17 1 C 6 16.839340 12.260243 15.613351 4.00 12.0107 + 18 1 C 6 12.572646 17.508684 14.522111 4.00 12.0107 + 19 1 C 6 11.056442 10.807558 9.614044 4.00 12.0107 + 20 1 C 6 17.050590 13.445813 16.303943 4.00 12.0107 + 21 1 C 6 17.738228 11.101199 15.892609 4.00 12.0107 + 22 1 C 6 13.627593 17.682422 15.406974 4.00 12.0107 + 23 1 C 6 11.596293 18.622098 14.336388 4.00 12.0107 + 24 1 C 6 10.339186 9.991583 8.603075 4.00 12.0107 + 25 2 N 7 16.326889 14.606707 16.163254 5.00 14.0067 + 26 1 C 6 18.114782 13.626005 17.246651 4.00 12.0107 + 27 1 C 6 18.696800 10.698001 14.961911 4.00 12.0107 + 28 1 C 6 17.645785 10.399373 17.096397 4.00 12.0107 + 29 2 N 7 14.596078 16.753046 15.706643 5.00 14.0067 + 30 1 C 6 13.851075 18.896684 16.134042 4.00 12.0107 + 31 1 C 6 11.957971 19.785544 13.656740 4.00 12.0107 + 32 1 C 6 10.295271 18.519812 14.832934 4.00 12.0107 + 33 3 O 8 10.471561 10.471207 7.346760 6.00 15.9994 + 34 3 O 8 9.694565 8.996189 8.835024 6.00 15.9994 + 35 1 C 6 16.933558 15.508569 17.003774 4.00 12.0107 + 36 1 C 6 18.041117 14.901820 17.681429 4.00 12.0107 + 37 1 C 6 19.537329 9.625416 15.220838 4.00 12.0107 + 38 1 C 6 18.485945 9.331001 17.362017 4.00 12.0107 + 39 1 C 6 15.423848 17.379888 16.607283 4.00 12.0107 + 40 1 C 6 14.974574 18.717142 16.860352 4.00 12.0107 + 41 1 C 6 11.051044 20.819231 13.479033 4.00 12.0107 + 42 1 C 6 9.382957 19.546401 14.652154 4.00 12.0107 + 43 1 C 6 16.538287 16.821723 17.217837 4.00 12.0107 + 44 1 C 6 19.440228 8.932609 16.426576 4.00 12.0107 + 45 1 C 6 9.752368 20.707434 13.974344 4.00 12.0107 + 46 1 C 6 17.333117 17.657656 18.161647 4.00 12.0107 + 47 1 C 6 20.317740 7.784517 16.765435 4.00 12.0107 + 48 1 C 6 8.739330 21.778859 13.801148 4.00 12.0107 + 49 1 C 6 18.614011 18.092080 17.820140 4.00 12.0107 + 50 1 C 6 16.816162 18.017720 19.407417 4.00 12.0107 + 51 3 O 8 21.165143 7.436097 15.773305 6.00 15.9994 + 52 3 O 8 20.305556 7.191326 17.817147 6.00 15.9994 + 53 3 O 8 9.227724 22.885784 13.201470 6.00 15.9994 + 54 3 O 8 7.583835 21.709903 14.146126 6.00 15.9994 + 55 1 C 6 19.362731 18.860765 18.697818 4.00 12.0107 + 56 1 C 6 17.555212 18.793566 20.283394 4.00 12.0107 + 57 1 C 6 18.836656 19.219861 19.937514 4.00 12.0107 + 58 1 C 6 19.585239 20.047746 20.913493 4.00 12.0107 + 59 3 O 8 20.856146 20.308307 20.538355 6.00 15.9994 + 60 3 O 8 19.136185 20.465255 21.953727 6.00 15.9994 + 61 4 Co 27 14.764797 14.919682 14.999189 17.00 58.9332 + 62 5 H 1 14.190959 10.487390 12.326659 1.00 1.0079 + 63 5 H 1 10.907298 14.469776 11.530698 1.00 1.0079 + 64 5 H 1 13.120608 13.475790 9.961326 1.00 1.0079 + 65 5 H 1 11.490448 10.921047 12.975610 1.00 1.0079 + 66 5 H 1 16.213390 10.014689 14.015919 1.00 1.0079 + 67 5 H 1 10.601341 16.911758 12.588403 1.00 1.0079 + 68 5 H 1 11.944936 12.181317 8.223527 1.00 1.0079 + 69 5 H 1 10.320761 9.611442 11.225306 1.00 1.0079 + 70 5 H 1 18.826412 12.868125 17.528290 1.00 1.0079 + 71 5 H 1 18.784391 11.236349 14.026366 1.00 1.0079 + 72 5 H 1 16.904568 10.697515 17.827417 1.00 1.0079 + 73 5 H 1 13.225264 19.771786 16.084171 1.00 1.0079 + 74 5 H 1 12.961995 19.876487 13.261254 1.00 1.0079 + 75 5 H 1 10.001186 17.624142 15.365816 1.00 1.0079 + 76 5 H 1 9.975264 9.867276 6.775967 1.00 1.0079 + 77 5 H 1 18.671495 15.395472 18.401772 1.00 1.0079 + 78 5 H 1 20.276405 9.328279 14.489058 1.00 1.0079 + 79 5 H 1 18.413876 8.787846 18.295278 1.00 1.0079 + 80 5 H 1 15.459291 19.419722 17.517011 1.00 1.0079 + 81 5 H 1 11.347714 21.713744 12.948428 1.00 1.0079 + 82 5 H 1 8.374187 19.465553 15.035787 1.00 1.0079 + 83 5 H 1 19.023890 17.822440 16.854765 1.00 1.0079 + 84 5 H 1 15.825685 17.680720 19.686698 1.00 1.0079 + 85 5 H 1 21.677749 6.688085 16.111801 1.00 1.0079 + 86 5 H 1 8.486127 23.504655 13.139282 1.00 1.0079 + 87 5 H 1 20.354935 19.189583 18.419989 1.00 1.0079 + 88 5 H 1 17.155353 19.075213 21.248746 1.00 1.0079 + 89 5 H 1 21.236290 20.853190 21.242191 1.00 1.0079 + + + + + SCF PARAMETERS Density guess: RESTART + -------------------------------------------------------- + max_scf: 50 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 1.00E-06 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + -------------------------------------------------------- + Outer loop SCF in use + No variables optimised in outer loop + eps_scf 1.00E-06 + max_scf 50 + DIIS optimization + DIIS buffer length 3 + step_size 5.00E-01 + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 324 processors + PW_GRID| Real space group dimensions 324 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 225.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -192 191 Points: 384 + PW_GRID| Bounds 2 -192 191 Points: 384 + PW_GRID| Bounds 3 -192 191 Points: 384 + PW_GRID| Volume element (a.u.^3) 0.3218E-02 Volume (a.u.^3) 182205.0337 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 174762.7 175104 174720 + PW_GRID| G-Rays 455.1 456 455 + PW_GRID| Real Space Points 174762.7 294912 147456 + + PW_GRID| Information for grid number 2 + PW_GRID| Grid distributed over 324 processors + PW_GRID| Real space group dimensions 324 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 75.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -112 112 Points: 225 + PW_GRID| Bounds 2 -112 112 Points: 225 + PW_GRID| Bounds 3 -112 112 Points: 225 + PW_GRID| Volume element (a.u.^3) 0.1600E-01 Volume (a.u.^3) 182205.0337 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 35156.2 35550 34875 + PW_GRID| G-Rays 156.2 158 155 + PW_GRID| Real Space Points 35156.2 50625 0 + + PW_GRID| Information for grid number 3 + PW_GRID| Grid distributed over 324 processors + PW_GRID| Real space group dimensions 324 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 25.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -64 63 Points: 128 + PW_GRID| Bounds 2 -64 63 Points: 128 + PW_GRID| Bounds 3 -64 63 Points: 128 + PW_GRID| Volume element (a.u.^3) 0.8688E-01 Volume (a.u.^3) 182205.0337 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 6472.7 6656 6272 + PW_GRID| G-Rays 50.6 52 49 + PW_GRID| Real Space Points 6472.7 16384 0 + + PW_GRID| Information for grid number 4 + PW_GRID| Grid distributed over 324 processors + PW_GRID| Real space group dimensions 324 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 8.3 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -37 37 Points: 75 + PW_GRID| Bounds 2 -37 37 Points: 75 + PW_GRID| Bounds 3 -37 37 Points: 75 + PW_GRID| Volume element (a.u.^3) 0.4319 Volume (a.u.^3) 182205.0337 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 1302.1 1425 1200 + PW_GRID| G-Rays 17.4 19 16 + PW_GRID| Real Space Points 1302.1 5625 0 + + POISSON| Solver WAVELET + POISSON| Wavelet| Scaling function 40 + POISSON| Periodicity NONE + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -192 191 Points: 384 + RS_GRID| Bounds 2 -192 191 Points: 384 + RS_GRID| Bounds 3 -192 191 Points: 384 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 23 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 23 + RS_GRID| Real space distribution over 9 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 23 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 110.0 110 110 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 110.0 110 110 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 88.7 89 88 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -112 112 Points: 225 + RS_GRID| Bounds 2 -112 112 Points: 225 + RS_GRID| Bounds 3 -112 112 Points: 225 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 25 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 25 + RS_GRID| Real space distribution over 9 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 25 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 87.5 88 87 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 87.5 88 87 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 75.0 75 75 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -64 63 Points: 128 + RS_GRID| Bounds 2 -64 63 Points: 128 + RS_GRID| Bounds 3 -64 63 Points: 128 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -37 37 Points: 75 + RS_GRID| Bounds 2 -37 37 Points: 75 + RS_GRID| Bounds 3 -37 37 Points: 75 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + DISTRIBUTION OF THE PARTICLES (ROWS) + Process row Number of particles Number of matrix rows + 0 3 -1 + 1 5 -1 + 2 4 -1 + 3 5 -1 + 4 5 -1 + 5 4 -1 + 6 6 -1 + 7 5 -1 + 8 5 -1 + 9 5 -1 + 10 4 -1 + 11 6 -1 + 12 4 -1 + 13 6 -1 + 14 5 -1 + 15 5 -1 + 16 6 -1 + 17 6 -1 + Sum 89 -1 + + DISTRIBUTION OF THE PARTICLES (COLUMNS) + Process col Number of particles Number of matrix columns + 0 3 -1 + 1 5 -1 + 2 4 -1 + 3 5 -1 + 4 5 -1 + 5 4 -1 + 6 6 -1 + 7 5 -1 + 8 5 -1 + 9 5 -1 + 10 4 -1 + 11 6 -1 + 12 4 -1 + 13 6 -1 + 14 5 -1 + 15 5 -1 + 16 6 -1 + 17 6 -1 + Sum 89 -1 + + HFX_INFO| Replica ID: 1 + HFX_INFO| EPS_SCHWARZ: 1.0E-06 + HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06 + HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01 + HFX_INFO| NBINS: 64 + HFX_INFO| BLOCK_SIZE: 1 + HFX_INFO| FRACTION: 0.2500000000 + HFX_INFO| Interaction Potential: TRUNCATED + HFX_INFO| Cutoff Radius [angstrom]: 8.0000000000 + HFX_INFO| NUMBER_OF_SHELLS: AUTO + HFX_INFO| Number of periodic shells considered: -1 + HFX_INFO| Number of periodic cells considered: 7 + + + DISTRIBUTION OF THE NEIGHBOR LISTS + Total number of particle pairs: 98529 + Total number of matrix elements: 10505811 + Average number of particle pairs: 305 + Maximum number of particle pairs: 655 + Average number of matrix element: 32426 + Maximum number of matrix elements: 58939 + + + DISTRIBUTION OF THE OVERLAP MATRIX + Number of non-zero blocks: 4005 + Percentage non-zero blocks: 100.00 + Average number of blocks per CPU: 13 + Maximum number of blocks per CPU: 26 + Average number of matrix elements per CPU: 1485 + Maximum number of matrix elements per CPU: 2628 + + Spin 1 + + Number of electrons: 153 + Number of occupied orbitals: 153 + Number of molecular orbitals: 153 + + Spin 2 + + Number of electrons: 152 + Number of occupied orbitals: 152 + Number of molecular orbitals: 152 + + Number of orbital functions: 971 + Number of independent orbital functions: 971 + + Extrapolation method: initial_guess + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_KINETIC : inversion of T + eS + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.15000000 energy_gap : 0.20000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 282 + + *** WARNING in hfx_energy_potential.F:600 :: The Kohn Sham matrix is not *** + *** 100% occupied. This may result in incorrect Hartree-Fock results. Try *** + *** to decrease EPS_PGF_ORB and EPS_FILTER_MATRIX in the QS section. For *** + *** more information see FAQ: https://www.cp2k.org/faq:hfx_eps_warning *** + + HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 10555769902 + HFX_MEM_INFO| Number of sph. ERI's calculated: 9779851229 + HFX_MEM_INFO| Number of sph. ERI's stored in-core: 9779851229 + HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 + HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 + HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 12975 + HFX_MEM_INFO| Whereof max-vals [MiB]: 256 + HFX_MEM_INFO| Total compression factor ERI's RAM: 5.75 + HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 + HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 + HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 20 + HFX_MEM_INFO| Size of buffers [MiB]: 1 + HFX_MEM_INFO| Number of periodic image cells considered: 7 + HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 344 + + 1 OT CG 0.15E+00 13.0 0.00000051 -602.8684721854 -6.03E+02 + + *** SCF run converged in 1 steps *** + + + Electronic density on regular grids: -304.9999999825 0.0000000175 + Core density on regular grids: 304.9999999798 -0.0000000202 + Total charge density on r-space grids: -0.0000000028 + Total charge density g-space grids: -0.0000000028 + + Overlap energy of the core charge distribution: 0.00002322098308 + Self energy of the core charge distribution: -1340.83478282447027 + Core Hamiltonian energy: 402.56107661833579 + Hartree energy: 482.14810836625026 + Exchange-correlation energy: -113.19637822590559 + Hartree-Fock Exchange energy: -33.47487979542807 + Dispersion energy: -0.07163954513972 + + Total energy: -602.86847218537434 + + outer SCF iter = 1 RMS gradient = 0.51E-06 energy = -602.8684721854 + outer SCF loop converged in 1 iterations or 1 steps + + + Integrated absolute spin density : 1.2068175411 + Ideal and single determinant S**2 : 0.750000 0.758335 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 C 1 2.030650 2.030735 -0.061385 -0.000086 + 2 C 1 1.971188 1.974303 0.054509 -0.003114 + 3 C 1 1.971398 1.974508 0.054094 -0.003109 + 4 C 1 2.019090 2.019084 -0.038174 0.000006 + 5 N 2 2.586075 2.596030 -0.182105 -0.009955 + 6 C 1 2.032681 2.034187 -0.066868 -0.001506 + 7 N 2 2.585702 2.595734 -0.181436 -0.010032 + 8 C 1 2.032406 2.033900 -0.066306 -0.001494 + 9 C 1 2.024180 2.024165 -0.048345 0.000016 + 10 C 1 2.025289 2.025273 -0.050561 0.000016 + 11 C 1 1.971208 1.974300 0.054493 -0.003092 + 12 C 1 2.032618 2.034135 -0.066753 -0.001516 + 13 C 1 1.971300 1.974376 0.054324 -0.003076 + 14 C 1 2.032349 2.033868 -0.066218 -0.001519 + 15 C 1 2.016682 2.016684 -0.033366 -0.000002 + 16 C 1 2.012220 2.012221 -0.024441 -0.000001 + 17 C 1 2.030799 2.030895 -0.061693 -0.000096 + 18 C 1 2.030841 2.030917 -0.061757 -0.000076 + 19 C 1 2.053871 2.053859 -0.107730 0.000012 + 20 C 1 1.971344 1.974448 0.054208 -0.003104 + 21 C 1 2.019345 2.019339 -0.038685 0.000006 + 22 C 1 1.971271 1.974379 0.054351 -0.003108 + 23 C 1 2.019411 2.019407 -0.038819 0.000004 + 24 C 1 1.858019 1.858020 0.283961 -0.000000 + 25 N 2 2.585365 2.595366 -0.180731 -0.010001 + 26 C 1 2.032312 2.033833 -0.066145 -0.001521 + 27 C 1 2.024735 2.024719 -0.049454 0.000017 + 28 C 1 2.024412 2.024396 -0.048808 0.000016 + 29 N 2 2.585395 2.595224 -0.180618 -0.009829 + 30 C 1 2.032554 2.034083 -0.066638 -0.001529 + 31 C 1 2.024925 2.024907 -0.049833 0.000018 + 32 C 1 2.024165 2.024146 -0.048311 0.000018 + 33 O 3 3.131038 3.131038 -0.262076 0.000000 + 34 O 3 3.161726 3.161724 -0.323451 0.000002 + 35 C 1 1.971387 1.974497 0.054116 -0.003111 + 36 C 1 2.032430 2.033931 -0.066360 -0.001501 + 37 C 1 2.017018 2.017019 -0.034037 -0.000002 + 38 C 1 2.011897 2.011900 -0.023796 -0.000003 + 39 C 1 1.971297 1.974440 0.054263 -0.003143 + 40 C 1 2.032718 2.034221 -0.066940 -0.001503 + 41 C 1 2.016841 2.016843 -0.033684 -0.000003 + 42 C 1 2.012084 2.012087 -0.024171 -0.000003 + 43 C 1 2.030744 2.030804 -0.061547 -0.000060 + 44 C 1 2.053855 2.053842 -0.107697 0.000012 + 45 C 1 2.053881 2.053868 -0.107749 0.000014 + 46 C 1 2.019100 2.019097 -0.038197 0.000003 + 47 C 1 1.858205 1.858205 0.283590 -0.000001 + 48 C 1 1.858187 1.858188 0.283625 -0.000001 + 49 C 1 2.024153 2.024134 -0.048287 0.000019 + 50 C 1 2.025347 2.025329 -0.050676 0.000018 + 51 O 3 3.131010 3.131010 -0.262020 0.000000 + 52 O 3 3.161609 3.161606 -0.323215 0.000002 + 53 O 3 3.130858 3.130857 -0.261715 0.000000 + 54 O 3 3.161705 3.161702 -0.323407 0.000003 + 55 C 1 2.016972 2.016974 -0.033947 -0.000002 + 56 C 1 2.011988 2.011990 -0.023978 -0.000002 + 57 C 1 2.053799 2.053785 -0.107584 0.000014 + 58 C 1 1.858360 1.858360 0.283280 -0.000001 + 59 O 3 3.130907 3.130906 -0.261813 0.000000 + 60 O 3 3.161590 3.161587 -0.323177 0.000002 + 61 Co 4 8.757592 7.680454 0.561954 1.077138 + 62 H 5 0.465308 0.465342 0.069350 -0.000034 + 63 H 5 0.465185 0.465221 0.069593 -0.000036 + 64 H 5 0.459210 0.459207 0.081584 0.000003 + 65 H 5 0.458432 0.458428 0.083140 0.000003 + 66 H 5 0.465407 0.465441 0.069152 -0.000034 + 67 H 5 0.465084 0.465118 0.069798 -0.000034 + 68 H 5 0.453715 0.453715 0.092571 -0.000000 + 69 H 5 0.450286 0.450286 0.099428 -0.000000 + 70 H 5 0.465141 0.465177 0.069681 -0.000036 + 71 H 5 0.459121 0.459118 0.081760 0.000003 + 72 H 5 0.458675 0.458672 0.082653 0.000003 + 73 H 5 0.465398 0.465433 0.069169 -0.000034 + 74 H 5 0.459102 0.459099 0.081799 0.000003 + 75 H 5 0.458691 0.458688 0.082621 0.000003 + 76 H 5 0.382378 0.382379 0.235243 -0.000000 + 77 H 5 0.465164 0.465198 0.069638 -0.000034 + 78 H 5 0.453913 0.453914 0.092173 -0.000000 + 79 H 5 0.450085 0.450085 0.099830 -0.000000 + 80 H 5 0.465266 0.465300 0.069434 -0.000034 + 81 H 5 0.453805 0.453806 0.092389 -0.000001 + 82 H 5 0.450170 0.450171 0.099659 -0.000000 + 83 H 5 0.459242 0.459239 0.081518 0.000003 + 84 H 5 0.458385 0.458382 0.083233 0.000003 + 85 H 5 0.382158 0.382158 0.235684 -0.000000 + 86 H 5 0.382281 0.382281 0.235438 -0.000000 + 87 H 5 0.453883 0.453884 0.092233 -0.000000 + 88 H 5 0.450169 0.450169 0.099662 -0.000001 + 89 H 5 0.382248 0.382248 0.235504 -0.000000 + # Total charge and spin 153.000000 152.000000 -0.000000 1.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Spin moment Net charge + 1 C 1 4.000 1.995 1.995 -0.000 0.010 + 2 C 1 4.000 1.938 1.941 -0.003 0.121 + 3 C 1 4.000 1.938 1.941 -0.003 0.121 + 4 C 1 4.000 1.995 1.995 0.000 0.011 + 5 N 2 5.000 2.420 2.433 -0.013 0.146 + 6 C 1 4.000 2.221 2.223 -0.002 -0.444 + 7 N 2 5.000 2.420 2.433 -0.013 0.147 + 8 C 1 4.000 2.221 2.223 -0.002 -0.444 + 9 C 1 4.000 2.223 2.223 0.000 -0.445 + 10 C 1 4.000 2.222 2.222 0.000 -0.445 + 11 C 1 4.000 1.938 1.941 -0.003 0.121 + 12 C 1 4.000 2.221 2.223 -0.002 -0.444 + 13 C 1 4.000 1.938 1.941 -0.003 0.121 + 14 C 1 4.000 2.221 2.223 -0.002 -0.444 + 15 C 1 4.000 2.195 2.195 0.000 -0.390 + 16 C 1 4.000 2.196 2.196 0.000 -0.391 + 17 C 1 4.000 1.995 1.995 -0.000 0.010 + 18 C 1 4.000 1.995 1.995 -0.000 0.010 + 19 C 1 4.000 2.001 2.001 0.000 -0.002 + 20 C 1 4.000 1.938 1.941 -0.003 0.121 + 21 C 1 4.000 1.995 1.995 0.000 0.011 + 22 C 1 4.000 1.938 1.941 -0.003 0.121 + 23 C 1 4.000 1.995 1.994 0.000 0.011 + 24 C 1 4.000 1.747 1.747 0.000 0.506 + 25 N 2 5.000 2.419 2.432 -0.013 0.149 + 26 C 1 4.000 2.221 2.223 -0.002 -0.444 + 27 C 1 4.000 2.223 2.223 0.000 -0.447 + 28 C 1 4.000 2.221 2.221 0.000 -0.443 + 29 N 2 5.000 2.419 2.432 -0.013 0.149 + 30 C 1 4.000 2.221 2.223 -0.002 -0.444 + 31 C 1 4.000 2.223 2.223 0.000 -0.447 + 32 C 1 4.000 2.221 2.221 0.000 -0.443 + 33 O 3 6.000 3.355 3.355 0.000 -0.710 + 34 O 3 6.000 3.262 3.262 0.000 -0.523 + 35 C 1 4.000 1.938 1.941 -0.003 0.121 + 36 C 1 4.000 2.221 2.223 -0.002 -0.444 + 37 C 1 4.000 2.196 2.196 0.000 -0.393 + 38 C 1 4.000 2.195 2.195 -0.000 -0.390 + 39 C 1 4.000 1.938 1.941 -0.003 0.121 + 40 C 1 4.000 2.221 2.223 -0.002 -0.444 + 41 C 1 4.000 2.196 2.196 -0.000 -0.391 + 42 C 1 4.000 2.195 2.195 -0.000 -0.391 + 43 C 1 4.000 1.995 1.995 -0.000 0.011 + 44 C 1 4.000 2.001 2.001 0.000 -0.002 + 45 C 1 4.000 2.001 2.001 0.000 -0.002 + 46 C 1 4.000 1.995 1.995 0.000 0.011 + 47 C 1 4.000 1.747 1.747 0.000 0.507 + 48 C 1 4.000 1.747 1.747 0.000 0.506 + 49 C 1 4.000 2.223 2.223 0.000 -0.445 + 50 C 1 4.000 2.222 2.222 0.000 -0.444 + 51 O 3 6.000 3.353 3.353 0.000 -0.707 + 52 O 3 6.000 3.263 3.263 0.000 -0.525 + 53 O 3 6.000 3.354 3.354 0.000 -0.708 + 54 O 3 6.000 3.262 3.262 0.000 -0.524 + 55 C 1 4.000 2.196 2.196 0.000 -0.392 + 56 C 1 4.000 2.195 2.195 0.000 -0.390 + 57 C 1 4.000 2.001 2.001 0.000 -0.002 + 58 C 1 4.000 1.747 1.747 0.000 0.506 + 59 O 3 6.000 3.354 3.354 0.000 -0.707 + 60 O 3 6.000 3.263 3.263 0.000 -0.525 + 61 Co 4 17.000 9.845 8.756 1.089 -1.601 + 62 H 5 1.000 0.270 0.270 -0.000 0.460 + 63 H 5 1.000 0.270 0.270 -0.000 0.460 + 64 H 5 1.000 0.274 0.274 0.000 0.453 + 65 H 5 1.000 0.273 0.273 0.000 0.453 + 66 H 5 1.000 0.270 0.270 -0.000 0.460 + 67 H 5 1.000 0.270 0.270 -0.000 0.460 + 68 H 5 1.000 0.272 0.272 -0.000 0.456 + 69 H 5 1.000 0.271 0.271 -0.000 0.459 + 70 H 5 1.000 0.270 0.270 -0.000 0.460 + 71 H 5 1.000 0.274 0.274 0.000 0.453 + 72 H 5 1.000 0.273 0.273 0.000 0.453 + 73 H 5 1.000 0.270 0.270 -0.000 0.460 + 74 H 5 1.000 0.274 0.274 0.000 0.453 + 75 H 5 1.000 0.273 0.273 0.000 0.453 + 76 H 5 1.000 0.213 0.213 -0.000 0.575 + 77 H 5 1.000 0.270 0.270 -0.000 0.460 + 78 H 5 1.000 0.272 0.272 -0.000 0.456 + 79 H 5 1.000 0.271 0.271 -0.000 0.459 + 80 H 5 1.000 0.270 0.270 -0.000 0.460 + 81 H 5 1.000 0.272 0.272 -0.000 0.456 + 82 H 5 1.000 0.271 0.271 -0.000 0.459 + 83 H 5 1.000 0.274 0.274 0.000 0.453 + 84 H 5 1.000 0.273 0.273 0.000 0.453 + 85 H 5 1.000 0.213 0.213 -0.000 0.575 + 86 H 5 1.000 0.213 0.213 -0.000 0.575 + 87 H 5 1.000 0.272 0.272 -0.000 0.456 + 88 H 5 1.000 0.271 0.271 -0.000 0.459 + 89 H 5 1.000 0.213 0.213 -0.000 0.575 + + Total Charge 0.150 + !-----------------------------------------------------------------------------! + + Eigenvalues of the occupied subspace spin 1 + --------------------------------------------- + -4.06064889 -2.51867637 -2.50690665 -2.50685759 + -1.16012822 -1.16008149 -1.15999665 -1.15961199 + -1.06420435 -1.06398764 -1.06395654 -1.06383598 + -1.01795545 -1.00737726 -1.00724089 -0.99604219 + -0.92377351 -0.92066652 -0.92049867 -0.91925326 + -0.87828090 -0.86064559 -0.86049708 -0.84633443 + -0.81547390 -0.81539620 -0.81451068 -0.80782243 + -0.80663343 -0.79798512 -0.79773814 -0.79768114 + -0.79713082 -0.79558185 -0.79549373 -0.77359264 + -0.75925417 -0.71498709 -0.71477826 -0.70707417 + -0.69083021 -0.68386741 -0.68374501 -0.65821232 + -0.65470918 -0.65456539 -0.65443279 -0.63481406 + -0.63101651 -0.62679374 -0.62672344 -0.62222496 + -0.62001862 -0.60021778 -0.60002942 -0.59226382 + -0.57998347 -0.57894125 -0.56910632 -0.56886030 + -0.56788763 -0.55830091 -0.55255972 -0.55226695 + -0.54904746 -0.53909700 -0.53879561 -0.52757600 + -0.52175209 -0.52071967 -0.52068382 -0.51066098 + -0.49703671 -0.49549070 -0.49530428 -0.49400472 + -0.48576626 -0.48563675 -0.48401126 -0.48367847 + -0.48302440 -0.48287009 -0.48213832 -0.47722030 + -0.47480514 -0.47445666 -0.47432243 -0.47095204 + -0.46060041 -0.45840043 -0.45806787 -0.45745595 + -0.45454452 -0.45323327 -0.44750294 -0.44725674 + -0.44383102 -0.44347971 -0.43662461 -0.43536742 + -0.42899059 -0.42879117 -0.42608488 -0.42581718 + -0.42373012 -0.42133628 -0.41470682 -0.40812885 + -0.40791700 -0.40275922 -0.39948013 -0.39791982 + -0.39785154 -0.39109999 -0.39088846 -0.38460700 + -0.38359777 -0.38124449 -0.37850128 -0.37839967 + -0.37749946 -0.37284479 -0.35328472 -0.35323463 + -0.35308112 -0.35191608 -0.35134617 -0.35115861 + -0.34951693 -0.31766333 -0.31675154 -0.31562621 + -0.31355950 -0.31334915 -0.30881924 -0.30872973 + -0.30857427 -0.30841742 -0.30407024 -0.29258442 + -0.29242027 -0.29188256 -0.29121907 -0.29111502 + -0.29047548 -0.28998972 -0.28602164 -0.28555349 + -0.27497956 -0.25483941 -0.25474915 -0.22129995 + -0.22006268 + Fermi Energy [eV] : -5.988210 + + Eigenvalues of the occupied subspace spin 2 + --------------------------------------------- + -3.99968776 -2.46053137 -2.46038263 -2.41549621 + -1.16012818 -1.16008144 -1.15999660 -1.15961195 + -1.06420424 -1.06398754 -1.06395645 -1.06383587 + -1.01838881 -1.00786301 -1.00772535 -0.99652657 + -0.92378813 -0.92068072 -0.92051271 -0.91926393 + -0.87836055 -0.86072796 -0.86058009 -0.84640621 + -0.81576963 -0.81569240 -0.81469978 -0.80812876 + -0.80667586 -0.79798870 -0.79775676 -0.79770435 + -0.79714270 -0.79569943 -0.79561834 -0.77364549 + -0.75945775 -0.71507358 -0.71486478 -0.70709891 + -0.69084698 -0.68393536 -0.68381429 -0.65821986 + -0.65471453 -0.65457556 -0.65444311 -0.63484197 + -0.63112496 -0.62683118 -0.62676102 -0.62223045 + -0.62013093 -0.60041346 -0.60022540 -0.59229911 + -0.57941457 -0.57917903 -0.56922904 -0.56898189 + -0.56788744 -0.55830361 -0.55303041 -0.55273498 + -0.54888832 -0.53919358 -0.53889375 -0.52756124 + -0.52175127 -0.52073830 -0.52070234 -0.51061613 + -0.49705842 -0.49550379 -0.49531624 -0.49400903 + -0.48583533 -0.48569916 -0.48401435 -0.48367715 + -0.48305348 -0.48289585 -0.48210960 -0.47724298 + -0.47482840 -0.47462020 -0.47435456 -0.47091395 + -0.46066073 -0.45840135 -0.45806891 -0.45745432 + -0.45460216 -0.45303399 -0.44745801 -0.44722042 + -0.44388654 -0.44351858 -0.43583837 -0.43538468 + -0.42907528 -0.42887620 -0.42597355 -0.42405631 + -0.42025849 -0.41986864 -0.41476243 -0.40827958 + -0.40807548 -0.40240330 -0.39917195 -0.39818249 + -0.39811782 -0.39117501 -0.39096329 -0.38400967 + -0.38365649 -0.38120122 -0.37849991 -0.37839603 + -0.37750440 -0.36721779 -0.35472186 -0.35450289 + -0.35328744 -0.35192208 -0.35189244 -0.35174710 + -0.34967261 -0.31415872 -0.31389129 -0.30881004 + -0.30869847 -0.30863925 -0.30848815 -0.30508612 + -0.30497311 -0.29260607 -0.29248905 -0.29202723 + -0.29085241 -0.29069397 -0.29047774 -0.29000929 + -0.28595997 -0.28548182 -0.27555093 -0.27414104 + -0.24208613 -0.24190216 -0.22180017 -0.21991109 + Fermi Energy [eV] : -5.984085 + + Lowest Eigenvalues of the unoccupied subspace spin 1 + ----------------------------------------------------- + Reached convergence in 163 iterations + -0.10067832 + + Lowest Eigenvalues of the unoccupied subspace spin 2 + ----------------------------------------------------- + Reached convergence in 339 iterations + -0.10032433 + + HOMO - LUMO gap [eV] : 3.248614 + HOMO - LUMO gap [eV] : 3.254121 + + PW_GRID| Information for grid number 5 + PW_GRID| Grid distributed over 324 processors + PW_GRID| Real space group dimensions 324 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 100.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -128 127 Points: 256 + PW_GRID| Bounds 2 -128 127 Points: 256 + PW_GRID| Bounds 3 -128 127 Points: 256 + PW_GRID| Volume element (a.u.^3) 0.1086E-01 Volume (a.u.^3) 182205.0337 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 51781.5 51968 51712 + PW_GRID| G-Rays 202.3 203 202 + PW_GRID| Real Space Points 51781.5 65536 0 + + PW_GRID| Information for grid number 6 + PW_GRID| Grid distributed over 324 processors + PW_GRID| Real space group dimensions 324 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 33.3 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -75 74 Points: 150 + PW_GRID| Bounds 2 -75 74 Points: 150 + PW_GRID| Bounds 3 -75 74 Points: 150 + PW_GRID| Volume element (a.u.^3) 0.5399E-01 Volume (a.u.^3) 182205.0337 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 10416.7 10650 10200 + PW_GRID| G-Rays 69.4 71 68 + PW_GRID| Real Space Points 10416.7 22500 0 + + PW_GRID| Information for grid number 7 + PW_GRID| Grid distributed over 324 processors + PW_GRID| Real space group dimensions 324 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 11.1 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -45 44 Points: 90 + PW_GRID| Bounds 2 -45 44 Points: 90 + PW_GRID| Bounds 3 -45 44 Points: 90 + PW_GRID| Volume element (a.u.^3) 0.2499 Volume (a.u.^3) 182205.0337 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 2250.0 2340 2160 + PW_GRID| G-Rays 25.0 26 24 + PW_GRID| Real Space Points 2250.0 8100 0 + + PW_GRID| Information for grid number 8 + PW_GRID| Grid distributed over 324 processors + PW_GRID| Real space group dimensions 324 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 3.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -27 26 Points: 54 + PW_GRID| Bounds 2 -27 26 Points: 54 + PW_GRID| Bounds 3 -27 26 Points: 54 + PW_GRID| Volume element (a.u.^3) 1.157 Volume (a.u.^3) 182205.0337 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 486.0 540 432 + PW_GRID| G-Rays 9.0 10 8 + PW_GRID| Real Space Points 486.0 2916 0 + + POISSON| Solver WAVELET + POISSON| Wavelet| Scaling function 40 + POISSON| Periodicity NONE + + RS_GRID| Information for grid number 5 + RS_GRID| Bounds 1 -128 127 Points: 256 + RS_GRID| Bounds 2 -128 127 Points: 256 + RS_GRID| Bounds 3 -128 127 Points: 256 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 24 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 24 + RS_GRID| Real space distribution over 9 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 24 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 90.7 91 90 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 90.7 91 90 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 76.4 77 76 + + RS_GRID| Information for grid number 6 + RS_GRID| Bounds 1 -75 74 Points: 150 + RS_GRID| Bounds 2 -75 74 Points: 150 + RS_GRID| Bounds 3 -75 74 Points: 150 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 26 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 26 + RS_GRID| Real space distribution over 9 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 26 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 77.0 77 77 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 77.0 77 77 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 68.7 69 68 + + RS_GRID| Information for grid number 7 + RS_GRID| Bounds 1 -45 44 Points: 90 + RS_GRID| Bounds 2 -45 44 Points: 90 + RS_GRID| Bounds 3 -45 44 Points: 90 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 8 + RS_GRID| Bounds 1 -27 26 Points: 54 + RS_GRID| Bounds 2 -27 26 Points: 54 + RS_GRID| Bounds 3 -27 26 Points: 54 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + DISTRIBUTION OF THE PARTICLES (ROWS) + Process row Number of particles Number of matrix rows + 0 3 -1 + 1 5 -1 + 2 4 -1 + 3 5 -1 + 4 5 -1 + 5 4 -1 + 6 6 -1 + 7 5 -1 + 8 5 -1 + 9 5 -1 + 10 4 -1 + 11 6 -1 + 12 4 -1 + 13 6 -1 + 14 5 -1 + 15 5 -1 + 16 6 -1 + 17 6 -1 + Sum 89 -1 + + DISTRIBUTION OF THE PARTICLES (COLUMNS) + Process col Number of particles Number of matrix columns + 0 3 -1 + 1 5 -1 + 2 4 -1 + 3 5 -1 + 4 5 -1 + 5 4 -1 + 6 6 -1 + 7 5 -1 + 8 5 -1 + 9 5 -1 + 10 4 -1 + 11 6 -1 + 12 4 -1 + 13 6 -1 + 14 5 -1 + 15 5 -1 + 16 6 -1 + 17 6 -1 + Sum 89 -1 + + TDDFPT initial guess + ------------------------------------------------------------ + State Occupied -> Virtual Excitation + number orbital orbital energy (eV) + ------------------------------------------------------------ + 1 *** restarted *** 0.50990 + 2 *** restarted *** 0.53074 + 3 *** restarted *** 1.19353 + 4 *** restarted *** 1.21143 + 5 *** restarted *** 1.37820 + 6 *** restarted *** 1.38677 + 7 *** restarted *** 1.39917 + 8 *** restarted *** 1.50770 + 9 *** restarted *** 2.02623 + 10 *** restarted *** 2.02980 + 11 *** restarted *** 2.09736 + 12 *** restarted *** 2.10543 + 13 *** restarted *** 2.32960 + 14 *** restarted *** 2.40959 + 15 *** restarted *** 2.53829 + 16 *** restarted *** 2.56620 + 17 *** restarted *** 2.64040 + 18 *** restarted *** 2.65767 + 19 *** restarted *** 2.68125 + 20 *** restarted *** 2.83561 + 21 *** restarted *** 2.86549 + 22 *** restarted *** 2.87480 + 23 *** restarted *** 2.88488 + 24 *** restarted *** 2.88723 + 25 *** restarted *** 2.99409 + 26 *** restarted *** 3.07703 + 27 *** restarted *** 3.13284 + 28 *** restarted *** 3.14196 + 29 *** restarted *** 3.14742 + 30 *** restarted *** 3.26179 + + Number of active states: 249642 + + TDDFPT WAVEFUNCTION OPTIMIZATION + + Step Time Convergence Conv. states + -------------------------------------------------- + + State Exc. energy (eV) Convergence (eV) + 1 0.5234718 1.3567E-02 + 2 0.5380275 7.2862E-03 + 3 1.2077247 1.4191E-02 + 4 1.2218066 1.0373E-02 + 5 1.3941928 1.5992E-02 + 6 1.4085875 2.1818E-02 + 7 1.4131157 1.3945E-02 + 8 1.5333750 2.5679E-02 + 9 2.0331178 6.8882E-03 + 10 2.0418073 1.2010E-02 + 11 2.1115446 1.4180E-02 + 12 2.1193422 1.3908E-02 + 13 2.3574031 2.7808E-02 + 14 2.4201546 1.0567E-02 + 15 2.5535911 1.5300E-02 + 16 2.5897277 2.3524E-02 + 17 2.6577083 1.7304E-02 + 18 2.6792114 2.1543E-02 + 19 2.7013203 2.0068E-02 + 20 2.8549757 1.9366E-02 + 21 2.8762137 1.0727E-02 + 22 2.8914502 1.6645E-02 + 23 2.8941632 9.2829E-03 + 24 2.9086653 2.1433E-02 + 25 3.0079989 1.3911E-02 + 26 3.0872246 1.0193E-02 + 27 3.1494204 1.6580E-02 + 28 3.1548164 1.2853E-02 + 29 3.1611890 1.3764E-02 + 30 3.2956398 3.3850E-02 + + 1 118.5 1.2440E-03 0 + + State Exc. energy (eV) Convergence (eV) + 1 0.5104941 -1.2978E-02 + 2 0.5263344 -1.1693E-02 + 3 1.2007847 -6.9400E-03 + 4 1.2136282 -8.1784E-03 + 5 1.3703184 -2.3874E-02 + 6 1.3863671 -2.2220E-02 + 7 1.4001591 -1.2957E-02 + 8 1.5005106 -3.2864E-02 + 9 2.0205692 -1.2549E-02 + 10 2.0291590 -1.2648E-02 + 11 2.1001774 -1.1367E-02 + 12 2.1086415 -1.0701E-02 + 13 2.3295670 -2.7836E-02 + 14 2.4115799 -8.5747E-03 + 15 2.5260516 -2.7539E-02 + 16 2.5599541 -2.9774E-02 + 17 2.6393038 -1.8404E-02 + 18 2.6628492 -1.6362E-02 + 19 2.6880951 -1.3225E-02 + 20 2.8239157 -3.1060E-02 + 21 2.8649194 -1.1294E-02 + 22 2.8778080 -1.3642E-02 + 23 2.8844789 -9.6844E-03 + 24 2.8896197 -1.9046E-02 + 25 3.0013957 -6.6032E-03 + 26 3.0718980 -1.5327E-02 + 27 3.1409091 -8.5113E-03 + 28 3.1491287 -5.6876E-03 + 29 3.1549550 -6.2340E-03 + 30 3.2858884 -9.7514E-03 + + 2 120.6 1.2077E-03 0 + + State Exc. energy (eV) Convergence (eV) + 1 0.5101508 -3.4334E-04 + 2 0.5260532 -2.8123E-04 + 3 1.2006091 -1.7562E-04 + 4 1.2134627 -1.6552E-04 + 5 1.3691487 -1.1697E-03 + 6 1.3861824 -1.8475E-04 + 7 1.3999746 -1.8447E-04 + 8 1.5000147 -4.9586E-04 + 9 2.0203249 -2.4426E-04 + 10 2.0289056 -2.5338E-04 + 11 2.0997036 -4.7378E-04 + 12 2.1081729 -4.6860E-04 + 13 2.3288187 -7.4830E-04 + 14 2.4113543 -2.2566E-04 + 15 2.5252421 -8.0950E-04 + 16 2.5595784 -3.7574E-04 + 17 2.6387957 -5.0809E-04 + 18 2.6625694 -2.7979E-04 + 19 2.6874022 -6.9290E-04 + 20 2.8227278 -1.1879E-03 + 21 2.8645696 -3.4982E-04 + 22 2.8773593 -4.4874E-04 + 23 2.8839894 -4.8948E-04 + 24 2.8890501 -5.6957E-04 + 25 3.0010701 -3.2555E-04 + 26 3.0700792 -1.8188E-03 + 27 3.1395162 -1.3929E-03 + 28 3.1479327 -1.1960E-03 + 29 3.1529530 -2.0019E-03 + 30 3.2778912 -7.9972E-03 + + 3 121.8 2.9389E-04 0 + + State Exc. energy (eV) Convergence (eV) + 1 0.5101139 -3.6873E-05 + 2 0.5260165 -3.6707E-05 + 3 1.2005879 -2.1132E-05 + 4 1.2134426 -2.0127E-05 + 5 1.3690949 -5.3787E-05 + 6 1.3861620 -2.0399E-05 + 7 1.3999601 -1.4515E-05 + 8 1.4999767 -3.8058E-05 + 9 2.0202907 -3.4207E-05 + 10 2.0288756 -2.9972E-05 + 11 2.0996670 -3.6596E-05 + 12 2.1081278 -4.5015E-05 + 13 2.3287337 -8.4989E-05 + 14 2.4113295 -2.4802E-05 + 15 2.5251914 -5.0651E-05 + 16 2.5595422 -3.6148E-05 + 17 2.6386797 -1.1608E-04 + 18 2.6624977 -7.1711E-05 + 19 2.6871954 -2.0680E-04 + 20 2.8226599 -6.7933E-05 + 21 2.8645174 -5.2189E-05 + 22 2.8772771 -8.2177E-05 + 23 2.8838975 -9.1921E-05 + 24 2.8889760 -7.4119E-05 + 25 3.0010091 -6.1038E-05 + 26 3.0696390 -4.4020E-04 + 27 3.1386865 -8.2968E-04 + 28 3.1477537 -1.7904E-04 + 29 3.1526270 -3.2605E-04 + 30 3.2666208 -1.1270E-02 + + 4 121.8 4.1418E-04 23 + + State Exc. energy (eV) Convergence (eV) + 1 0.5101103 -3.5499E-06 + 2 0.5260134 -3.0423E-06 + 3 1.2005862 -1.7031E-06 + 4 1.2134407 -1.8836E-06 + 5 1.3690862 -8.7591E-06 + 6 1.3861602 -1.8045E-06 + 7 1.3999575 -2.6307E-06 + 8 1.4999708 -5.9113E-06 + 9 2.0202858 -4.9714E-06 + 10 2.0288715 -4.1452E-06 + 11 2.0996619 -5.0819E-06 + 12 2.1081197 -8.1478E-06 + 13 2.3286971 -3.6602E-05 + 14 2.4113251 -4.3237E-06 + 15 2.5251734 -1.8062E-05 + 16 2.5595323 -9.9388E-06 + 17 2.6386398 -3.9847E-05 + 18 2.6624759 -2.1849E-05 + 19 2.6871500 -4.5402E-05 + 20 2.8226363 -2.3577E-05 + 21 2.8645016 -1.5836E-05 + 22 2.8772510 -2.6110E-05 + 23 2.8838673 -3.0160E-05 + 24 2.8889580 -1.8000E-05 + 25 3.0009905 -1.8613E-05 + 26 3.0695160 -1.2300E-04 + 27 3.1383832 -3.0333E-04 + 28 3.1476880 -6.5634E-05 + 29 3.1525255 -1.0149E-04 + 30 3.2525806 -1.4040E-02 + + 5 122.0 5.1597E-04 26 + + State Exc. energy (eV) Convergence (eV) + 1 0.5101095 -7.9435E-07 + 2 0.5260129 -4.9585E-07 + 3 1.2005860 -2.7567E-07 + 4 1.2134403 -3.8748E-07 + 5 1.3690808 -5.3710E-06 + 6 1.3861599 -2.6636E-07 + 7 1.3999570 -4.2487E-07 + 8 1.4999677 -3.0746E-06 + 9 2.0202841 -1.6984E-06 + 10 2.0288702 -1.2702E-06 + 11 2.0996603 -1.5909E-06 + 12 2.1081181 -1.6175E-06 + 13 2.3286842 -1.2903E-05 + 14 2.4113240 -1.1732E-06 + 15 2.5251653 -8.0877E-06 + 16 2.5595264 -5.9273E-06 + 17 2.6386327 -7.1348E-06 + 18 2.6624724 -3.4733E-06 + 19 2.6871400 -9.9865E-06 + 20 2.8226233 -1.2969E-05 + 21 2.8644967 -4.8676E-06 + 22 2.8772428 -8.2263E-06 + 23 2.8838556 -1.1691E-05 + 24 2.8889491 -8.9075E-06 + 25 3.0009852 -5.2802E-06 + 26 3.0694740 -4.2027E-05 + 27 3.1383039 -7.9247E-05 + 28 3.1476770 -1.0996E-05 + 29 3.1524634 -6.2068E-05 + 30 3.2462648 -6.3157E-03 + + 6 122.0 2.3210E-04 29 + + State Exc. energy (eV) Convergence (eV) + 1 0.5101093 -2.4379E-07 + 2 0.5260128 -1.4552E-07 + 3 1.2005859 -8.4033E-08 + 4 1.2134402 -1.2320E-07 + 5 1.3690769 -3.8572E-06 + 6 1.3861598 -1.3344E-07 + 7 1.3999568 -2.3666E-07 + 8 1.4999660 -1.6960E-06 + 9 2.0202835 -6.0531E-07 + 10 2.0288695 -6.9817E-07 + 11 2.0996596 -7.1595E-07 + 12 2.1081176 -5.2382E-07 + 13 2.3286749 -9.2954E-06 + 14 2.4113231 -9.1070E-07 + 15 2.5251588 -6.5148E-06 + 16 2.5595225 -3.8541E-06 + 17 2.6386286 -4.1073E-06 + 18 2.6624704 -1.9858E-06 + 19 2.6871190 -2.0938E-05 + 20 2.8226120 -1.1297E-05 + 21 2.8644922 -4.5699E-06 + 22 2.8772378 -4.9302E-06 + 23 2.8838516 -4.0605E-06 + 24 2.8889451 -3.9745E-06 + 25 3.0009813 -3.8915E-06 + 26 3.0694519 -2.2083E-05 + 27 3.1382499 -5.4055E-05 + 28 3.1476687 -8.3178E-06 + 29 3.1524334 -2.9990E-05 + 30 3.2434760 -2.7889E-03 + + 7 121.2 1.0249E-04 29 + + State Exc. energy (eV) Convergence (eV) + 1 0.5101091 -1.4743E-07 + 2 0.5260127 -1.1823E-07 + 3 1.2005858 -3.7377E-08 + 4 1.2134401 -7.2144E-08 + 5 1.3690753 -1.6653E-06 + 6 1.3861596 -1.4605E-07 + 7 1.3999566 -2.1396E-07 + 8 1.4999651 -9.0347E-07 + 9 2.0202828 -6.6771E-07 + 10 2.0288689 -5.9748E-07 + 11 2.0996589 -7.0596E-07 + 12 2.1081173 -2.8988E-07 + 13 2.3286648 -1.0095E-05 + 14 2.4113222 -8.4462E-07 + 15 2.5251545 -4.2988E-06 + 16 2.5595205 -2.0022E-06 + 17 2.6386255 -3.1123E-06 + 18 2.6624690 -1.3742E-06 + 19 2.6870927 -2.6280E-05 + 20 2.8225909 -2.1172E-05 + 21 2.8644885 -3.6810E-06 + 22 2.8772337 -4.1693E-06 + 23 2.8838493 -2.2413E-06 + 24 2.8889398 -5.2652E-06 + 25 3.0009786 -2.6840E-06 + 26 3.0694404 -1.1527E-05 + 27 3.1382166 -3.3279E-05 + 28 3.1476655 -3.2473E-06 + 29 3.1524010 -3.2486E-05 + 30 3.2409642 -2.5117E-03 + + 8 121.4 9.2304E-05 29 + + State Exc. energy (eV) Convergence (eV) + 1 0.5101090 -1.1283E-07 + 2 0.5260126 -6.7826E-08 + 3 1.2005858 -4.3296E-08 + 4 1.2134400 -1.2738E-07 + 5 1.3690735 -1.7462E-06 + 6 1.3861595 -1.4007E-07 + 7 1.3999564 -1.5888E-07 + 8 1.4999642 -9.1361E-07 + 9 2.0202821 -7.2576E-07 + 10 2.0288684 -5.6411E-07 + 11 2.0996583 -5.6210E-07 + 12 2.1081170 -2.9435E-07 + 13 2.3286607 -4.0952E-06 + 14 2.4113217 -5.3078E-07 + 15 2.5251515 -2.9871E-06 + 16 2.5595190 -1.5549E-06 + 17 2.6386231 -2.3129E-06 + 18 2.6624681 -8.9092E-07 + 19 2.6870875 -5.2615E-06 + 20 2.8225844 -6.5110E-06 + 21 2.8644859 -2.5765E-06 + 22 2.8772300 -3.6392E-06 + 23 2.8838467 -2.5649E-06 + 24 2.8889367 -3.0939E-06 + 25 3.0009764 -2.2295E-06 + 26 3.0694273 -1.3042E-05 + 27 3.1382011 -1.5508E-05 + 28 3.1476635 -2.0017E-06 + 29 3.1523874 -1.3538E-05 + 30 3.2406539 -3.1030E-04 + + 9 121.7 1.1403E-05 29 + + State Exc. energy (eV) Convergence (eV) + 1 0.5101089 -1.1950E-07 + 2 0.5260125 -8.5918E-08 + 3 1.2005857 -6.4426E-08 + 4 1.2134398 -1.7073E-07 + 5 1.3690719 -1.6453E-06 + 6 1.3861593 -1.8984E-07 + 7 1.3999562 -2.3969E-07 + 8 1.4999632 -1.0106E-06 + 9 2.0202816 -4.7874E-07 + 10 2.0288681 -2.8606E-07 + 11 2.0996579 -4.1538E-07 + 12 2.1081167 -3.1883E-07 + 13 2.3286574 -3.2764E-06 + 14 2.4113212 -4.4086E-07 + 15 2.5251482 -3.3011E-06 + 16 2.5595181 -8.5774E-07 + 17 2.6386205 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------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 40020828 cutoff [a.u.] 100.00 + count for grid 2: 9982271 cutoff [a.u.] 33.33 + count for grid 3: 5604157 cutoff [a.u.] 11.11 + count for grid 4: 2198232 cutoff [a.u.] 3.70 + total gridlevel count : 57805488 + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -602.868472185374344 + + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops 24 x 1 x 24 10368 100.0% 0.0% 0.0% + flops 19 x 19 x 24 17328 100.0% 0.0% 0.0% + flops 19 x 19 x 25 18050 100.0% 0.0% 0.0% + flops 24 x 24 x 24 27648 100.0% 0.0% 0.0% + flops 25 x 25 x 25 31250 100.0% 0.0% 0.0% + flops 35 x 24 x 24 40320 100.0% 0.0% 0.0% + flops 35 x 25 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------------------------------------------------------------------------------- + # multiplications 11480 + max memory usage/rank 637.628416E+06 + # max total images/rank 1 + # max 3D layers 1 + # MPI messages exchanged 126463680 + MPI messages size (bytes): + total size 1.126439E+12 + min size 0.000000E+00 + max size 43.808000E+03 + average size 8.907210E+03 + MPI breakdown and total messages size (bytes): + size <= 128 80302152 879104 + 128 < size <= 8192 1693336 1554708616 + 8192 < size <= 32768 34064192 738327529720 + 32768 < size <= 131072 10404000 386597756160 + 131072 < size <= 4194304 0 0 + 4194304 < size <= 16777216 0 0 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 609 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 29194399 cutoff [a.u.] 225.00 + count for grid 2: 13811048 cutoff [a.u.] 75.00 + count for grid 3: 9120112 cutoff [a.u.] 25.00 + count for grid 4: 5679929 cutoff [a.u.] 8.33 + total gridlevel count : 57805488 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 5388 + MP_Bcast 4081 1001097. + MP_Allreduce 88871 119. + MP_Sync 3432 + MP_Alltoall 171923 383669. + MP_SendRecv 25980 525499. + MP_ISendRecv 3032970 42311. + MP_Wait 5245212 + MP_comm_split 172 + MP_ISend 1133264 32344. + MP_IRecv 1158232 31732. + MP_Recv 1952 69912. + MP_Memory 364020 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 6.0 (Development Version), the CP2K developers group (2017). + CP2K is freely available from https://www.cp2k.org/ . + + Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. + Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). + GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. + http://dx.doi.org/10.1002/9781118670712.ch8 + + + Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. + PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). + Sparse matrix multiplication: The distributed block-compressed sparse + row library. + http://dx.doi.org/10.1016/j.parco.2014.03.012 + + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + http://dx.doi.org/10.1002/wcms.1159 + + + Grimme, S; Ehrlich, S; Goerigk, L. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). + Effect of the damping function in dispersion corrected density functional theory. + http://dx.doi.org/10.1002/jcc.21759 + + + Guidon, M; Hutter, J; VandeVondele, J. + JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6 (8), 2348-2364 (2010). + Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations. + http://dx.doi.org/10.1021/ct1002225 + + + Grimme, S; Antony, J; Ehrlich, S; Krieg, H. + JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). + A consistent and accurate ab initio parametrization of density + functional dispersion correction (DFT-D) for the 94 elements H-Pu. + http://dx.doi.org/10.1063/1.3382344 + + + Guidon, M; Hutter, J; VandeVondele, J. + JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (11), 3010-3021 (2009). + Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using + Gaussian Basis Sets. + http://dx.doi.org/10.1021/ct900494g + + + Guidon, M; Schiffmann, F; Hutter, J; VandeVondele, J. + JOURNAL OF CHEMICAL PHYSICS, 128 (21), 214104 (2008). + Ab initio molecular dynamics using hybrid density functionals. + http://dx.doi.org/10.1063/1.2931945 + + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in + gas and condensed phases. + http://dx.doi.org/10.1063/1.2770708 + + + Genovese, L; Deutsch, T; Goedecker, S. + JOURNAL OF CHEMICAL PHYSICS, 127 (5), 054704 (2007). + Efficient and accurate three-dimensional Poisson solver for surface + problems. + http://dx.doi.org/10.1063/1.2754685 + + + Genovese, L; Deutsch, T; Neelov, A; Goedecker, S; Beylkin, G. + JOURNAL OF CHEMICAL PHYSICS, 125 (7), 074105 (2006). + Efficient solution of Poisson's equation with free boundary conditions. + http://dx.doi.org/10.1063/1.2335442 + + + Krack, M. + THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + http://dx.doi.org/10.1007/s00214-005-0655-y + + + VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; + Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). + QUICKSTEP: Fast and accurate density functional calculations using a + mixed Gaussian and plane waves approach. + http://dx.doi.org/10.1016/j.cpc.2004.12.014 + + + Frigo, M; Johnson, SG. + PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). + The design and implementation of FFTW3. + http://dx.doi.org/10.1109/JPROC.2004.840301 + + + Iannuzzi, M; Chassaing, T; Wallman, T; Hutter, J. + CHIMIA, 59 (7-8), 499-503 (2005). + Ground and excited state density functional calculations with the + Gaussian and augmented-plane-wave method. + http://dx.doi.org/10.2533/000942905777676164 + + + Heyd, J; Scuseria, GE. + JOURNAL OF CHEMICAL PHYSICS, 120 (16), 7274-7280 (2004). + Assessment and validation of a screened Coulomb hybrid density + functional. + http://dx.doi.org/10.1063/1.1668634 + + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). + An efficient orbital transformation method for electronic structure + calculations. + http://dx.doi.org/10.1063/1.1543154 + + + Hartwigsen, C; Goedecker, S; Hutter, J. + PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + http://dx.doi.org/10.1103/PhysRevB.58.3641 + + + Lippert, G; Hutter, J; Parrinello, M. + MOLECULAR PHYSICS, 92 (3), 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + http://dx.doi.org/10.1080/002689797170220 + + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + http://dx.doi.org/10.1103/PhysRevLett.77.3865 + + + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + http://dx.doi.org/10.1103/PhysRevB.54.1703 + + + ------------------------------------------------------------------------------- + - - + - T I M I N G - + - - + ------------------------------------------------------------------------------- + SUBROUTINE CALLS ASD SELF TIME TOTAL TIME + MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM + CP2K 1 1.0 0.136 0.150 1504.320 1504.321 + qs_energies 1 2.0 0.000 0.000 1502.208 1502.209 + qs_energies_properties 1 3.0 0.000 0.000 1458.603 1458.604 + tddfpt 1 4.0 0.000 0.001 1458.603 1458.604 + tddfpt_davidson_solver 1 5.0 0.004 0.006 1455.924 1455.924 + tddfpt_compute_Aop_evects 12 6.0 0.010 0.012 1437.138 1437.139 + integrate_v_rspace 2524 8.0 33.928 233.913 499.677 532.933 + tddfpt_apply_admm_correction 360 7.0 0.029 0.038 523.326 523.708 + tddfpt_apply_hfx 12 7.0 0.011 0.013 434.722 434.724 + integrate_four_center 361 9.0 2.145 4.254 422.807 423.094 + tddft_hfx_matrix 360 8.0 0.005 0.006 416.079 416.366 + rs_pw_transfer 15892 10.0 0.254 0.362 376.433 390.864 + integrate_four_center_main 361 10.0 0.058 0.080 379.591 390.544 + integrate_four_center_bin 23826 11.0 379.533 390.484 379.533 390.484 + potential_pw2rs 2524 9.0 0.144 0.235 255.154 291.844 + calculate_rho_elec 1448 8.0 15.896 112.227 261.930 261.961 + mp_alltoall_d11v 62907 10.6 228.291 258.406 228.291 258.406 + rs_distribute_matrix 3972 9.0 0.447 3.319 214.946 247.819 + density_rs2pw 1448 9.0 0.065 0.086 228.156 240.903 + tddfpt_apply_xc 360 7.0 0.590 0.846 198.033 198.271 + mp_waitany 399788 12.0 156.302 196.203 156.302 196.203 + pw_transfer 18420 9.9 0.791 1.146 129.701 161.529 + fft_wrap_pw1pw2 18420 10.9 0.149 0.217 128.909 160.650 + fft3d_ps 18420 12.9 19.659 32.427 120.959 156.110 + qs_rho_update_rho 363 7.0 0.004 0.006 155.963 155.973 + mp_alltoall_z22v 18420 14.9 96.645 151.230 96.645 151.230 + mp_sum_d 7473 8.9 58.751 149.233 58.751 149.233 + mp_waitall_1 4913448 11.8 124.507 143.729 124.507 143.729 + qs_vxc_create 722 8.0 0.012 0.017 142.940 143.315 + xc_vxc_pw_create 722 9.0 1.060 1.392 142.929 143.302 + fft_wrap_pw1pw2_100 6484 11.8 3.042 6.870 89.979 123.541 + rs_pw_transfer_RS2PW_100 1442 11.0 10.317 18.456 91.886 122.450 + rs_pw_transfer_RS2PW_40 1442 11.0 5.446 10.239 38.265 119.346 + yz_to_x 8678 14.0 1.809 2.674 69.253 115.818 + tddfpt_apply_coulomb 360 7.0 0.006 0.008 110.927 111.235 + xc_rho_set_and_dset_create 723 10.0 0.683 0.996 57.583 102.925 + pw_nn_compose_r 12990 9.8 58.228 81.678 74.893 101.719 + rs_pw_transfer_PW2RS_20 2520 11.0 19.601 20.952 70.212 94.443 + xc_functional_eval 1446 11.0 0.009 0.015 33.706 73.266 + rs_pw_transfer_PW2RS_100 2520 11.0 23.951 38.996 48.323 58.788 + rs_pw_transfer_PW2RS_40 2520 11.0 10.549 20.357 42.047 57.248 + cp_dbcsr_sm_fm_multiply 4337 7.5 0.083 0.101 39.691 40.712 + rs_pw_transfer_RS2PW_20 1442 11.0 5.021 6.165 35.108 40.419 + rs_pw_transfer_PW2RS_10 2524 11.0 6.032 6.357 30.778 40.397 + xpbe_hole_t_c_lr_lsd_eval 722 12.0 17.689 38.761 17.689 38.761 + x_to_yz 9742 13.9 2.546 4.185 31.747 36.838 + dbcsr_complete_redistribute 13622 9.3 0.794 0.973 35.524 36.535 + xwpbe_lsd_eval 722 12.0 15.940 34.550 15.940 34.550 + mp_sync 3432 10.9 21.858 34.545 21.858 34.545 + pw_poisson_solve 361 8.0 0.547 0.842 30.518 30.645 + copy_dbcsr_to_fm 5378 8.4 0.074 0.094 28.811 30.123 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 1 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2019-05-16 01:44:05.162 + ***** ** *** *** ** PROGRAM RAN ON i21r02c03s11 + ** **** ****** PROGRAM RAN BY di52dem + ***** ** ** ** ** PROGRAM PROCESS ID 14540 + **** ** ******* ** PROGRAM STOPPED IN /gpfs/work/pr27sa/di52dem/TdPBE0 diff --git a/test/test_parser.py b/test/test_parser.py index b76c8ef6..b9b3f592 100644 --- a/test/test_parser.py +++ b/test/test_parser.py @@ -7,7 +7,12 @@ """Test output parser.""" import os -from aiida_cp2k.utils.parser import _parse_bands, parse_cp2k_trajectory +from aiida_cp2k.utils.parser import ( + _parse_bands, + parse_cp2k_output, + parse_cp2k_output_advanced, + parse_cp2k_trajectory, +) THISDIR = os.path.dirname(os.path.realpath(__file__)) @@ -60,6 +65,34 @@ def test_bands_parser_81(): ).all() +def test_cp2k_output(): + """Test parse_cp2k_out""" + with open(f"{THISDIR}/outputs/cdft_dos_cp2k_6.0.out") as fobj: + lines = fobj.read() + result_dict = parse_cp2k_output(lines) + assert result_dict["energy"] == -1544.475602321840825 + assert result_dict["energy_units"] == "a.u." + assert result_dict["nwarnings"] == 1 + + +def test_cp2k_output_advanced(): + """Test parse_cp2k_advanced output""" + with open(f"{THISDIR}/outputs/cdft_dos_cp2k_6.0.out") as fobj: + lines = fobj.read() + result_dict = parse_cp2k_output_advanced(lines) + assert result_dict["cp2k_version"] == 6.0 + assert result_dict["energy_scf"] == -1544.47560232184082 + assert result_dict["nwarnings"] == 1 + assert result_dict["run_type"] == "ENERGY" + assert result_dict["dft_type"] == "UKS" + assert result_dict["integrated_abs_spin_dens"] == [6.4548954029] + assert result_dict["spin_square_ideal"] == 0.750000 + assert result_dict["spin_square_expectation"] == [2.827411] + assert result_dict["init_nel_spin1"] == 358 + assert result_dict["init_nel_spin2"] == 357 + assert result_dict["natoms"] == 194 + + def test_trajectory_parser_pbc(): """Test parsing of boundary conditions from the restart-file""" files = [ From 4258780474064331a494332ca6564101f26be32b Mon Sep 17 00:00:00 2001 From: Aliaksandr Yakutovich Date: Tue, 22 Nov 2022 10:24:54 +0100 Subject: [PATCH 02/31] Automate release with bumpver (#169) Co-authored-by: Kristjan Eimre --- README.md | 21 +++++++++++++++++++-- pyproject.toml | 14 ++++++++++++++ 2 files changed, 33 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 36a3904a..e51b400a 100644 --- a/README.md +++ b/README.md @@ -4,6 +4,7 @@ [![Documentation Status](https://readthedocs.org/projects/aiida-cp2k/badge/?version=latest)](https://aiida-cp2k.readthedocs.io/en/latest/?badge=latest) # AiiDA CP2K + [AiiDA](http://www.aiida.net/) plugin for [CP2K](https://www.cp2k.org/). ## Installation @@ -21,21 +22,37 @@ pip install -e . # Also installs aiida, if missing (but not postgres/rabbitmq). ``` ## Links + * [Documentation](https://aiida-cp2k.readthedocs.io/en/latest/) for the calculation examples and features of the plugin. * [Make an issue](https://github.com/aiidateam/aiida-cp2k/issues/new) for bug reports, questions and suggestions. * [AiiDA](http://www.aiida.net/) to learn about AiiDA. -* [Cp2k](https://www.cp2k.org/) to learn about CP2K. +* [CP2K](https://www.cp2k.org/) to learn about CP2K. + +## For maintainers + +To create a new release, clone the repository, install development dependencies with `pip install '.[dev]'`, and then execute `bumpver update --major/--minor/--patch`. +This will: + + 1. Create a tagged release with bumped version and push it to the repository. + 2. Trigger a GitHub actions workflow that creates a GitHub release. +Additional notes: + + - Use the `--dry` option to preview the release change. + - The release tag (e.g. a/b/rc) is determined from the last release. + Use the `--tag` option to override the release tag. ## License -MIT +MIT ## Contact + yakutovicha@gmail.com ## Acknowledgements + This work is supported by: * the [MARVEL National Centre for Competency in Research](http://nccr-marvel.ch) funded by the [Swiss National Science Foundation](http://www.snf.ch/en); * the [MaX European Centre of Excellence](http://www.max-centre.eu/) funded by the Horizon 2020 EINFRA-5 program, Grant No. 676598; diff --git a/pyproject.toml b/pyproject.toml index ffcfe883..52ffb55c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -35,6 +35,7 @@ Homepage = "https://github.com/aiidateam/aiida-cp2k" [project.optional-dependencies] dev = [ + "bumpver==2022.1119", "pgtest~=1.3", "pytest~=6.0", "pytest-cov~=2.11.1", @@ -71,3 +72,16 @@ filterwarnings = [ "ignore::DeprecationWarning:yaml:", "ignore::DeprecationWarning:pymatgen:", ] + +[tool.bumpver] +current_version = "v1.5.0" +version_pattern = "vMAJOR.MINOR.PATCH[PYTAGNUM]" +commit_message = "Bump version {old_version} -> {new_version}." +commit = true +tag = true +push = true + +[tool.bumpver.file_patterns] +"aiida_cp2k/__init__.py" = [ + '__version__ = "{pep440_version}"', +] From b0e0bc8ec9b27d2181c2f95ab5f140569c31738a Mon Sep 17 00:00:00 2001 From: Aliaksandr Yakutovich Date: Wed, 23 Nov 2022 11:25:30 +0100 Subject: [PATCH 03/31] Migrate to AiiDA 2.x (#172) * Automated migration using https://github.com/aiidateam/aiida-upgrade/. * Dockerfile: update aiida-core base container to 2.1.2. * Remove reentry scan from ci.yml and docs build config. * Install locate, add pgsql bin folder to PATH to work with pgtest. * Apply changes requested by aiida deprecation warning. * Update cp2k code config. * Increase wall time for the base restart work chain example. Co-authored-by: AndresOrtegaGuerrero --- .docker/cp2k-code.yml | 4 ++-- .docker/my_init.d/add-pgsql-bin-to-path.sh | 8 ++++++++ .docker/opt/add-codes.sh | 2 +- .github/workflows/ci.yml | 2 -- Dockerfile | 7 +++++-- aiida_cp2k/calculations/__init__.py | 6 +++--- aiida_cp2k/parsers/__init__.py | 14 ++++++------- aiida_cp2k/utils/input_generator.py | 6 +++--- aiida_cp2k/utils/workchains.py | 6 +++--- aiida_cp2k/workchains/base.py | 3 +-- docs/source/conf.py | 9 --------- .../gaussian_datatypes/example_automatic.py | 4 ++-- .../gaussian_datatypes/example_explicit.py | 4 ++-- examples/single_calculations/example_bands.py | 10 +++++----- examples/single_calculations/example_dft.py | 8 ++++---- .../example_dft_atomic_kinds.py | 8 ++++---- .../single_calculations/example_failure.py | 6 +++--- examples/single_calculations/example_geopt.py | 8 ++++---- examples/single_calculations/example_mm.py | 10 +++++----- .../example_multiple_force_eval.py | 8 ++++---- .../single_calculations/example_no_struct.py | 6 +++--- .../single_calculations/example_precision.py | 8 ++++---- .../single_calculations/example_restart.py | 12 +++++------ .../example_structure_through_file.py | 8 ++++---- .../workchains/example_base_failed_restart.py | 12 ++++++----- examples/workchains/example_base_restart.py | 14 +++++++------ pyproject.toml | 2 +- test/test_gaussian_datatypes.py | 20 +++++++++---------- 28 files changed, 109 insertions(+), 106 deletions(-) create mode 100755 .docker/my_init.d/add-pgsql-bin-to-path.sh diff --git a/.docker/cp2k-code.yml b/.docker/cp2k-code.yml index 710c8942..eccd1b82 100644 --- a/.docker/cp2k-code.yml +++ b/.docker/cp2k-code.yml @@ -1,8 +1,8 @@ label: cp2k computer: localhost description: -input_plugin: cp2k +default_calc_job_plugin: cp2k on_computer: True -remote_abs_path: /usr/bin/cp2k +filepath_executable: /usr/bin/cp2k append_text: prepend_text: diff --git a/.docker/my_init.d/add-pgsql-bin-to-path.sh b/.docker/my_init.d/add-pgsql-bin-to-path.sh new file mode 100755 index 00000000..4bd71683 --- /dev/null +++ b/.docker/my_init.d/add-pgsql-bin-to-path.sh @@ -0,0 +1,8 @@ +#!/bin/bash +set -em + +# The following works in non-interactive mode +sed -i '1i export PATH=${PATH}:/opt/conda/envs/pgsql/bin/' /home/aiida/.bashrc + +# The following works in interactive mode +echo 'export PATH=${PATH}:/opt/conda/envs/pgsql/bin/' >> /home/aiida/.bashrc diff --git a/.docker/opt/add-codes.sh b/.docker/opt/add-codes.sh index 8b6e4352..a4f0d537 100755 --- a/.docker/opt/add-codes.sh +++ b/.docker/opt/add-codes.sh @@ -7,4 +7,4 @@ set -x export SHELL=/bin/bash # Install cp2k code. -verdi code show cp2k@localhost || verdi code setup --config /opt/aiida-cp2k/.docker/cp2k-code.yml --non-interactive +verdi code show cp2k@localhost || verdi code create core.code.installed --config /opt/aiida-cp2k/.docker/cp2k-code.yml --non-interactive diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 2ba5d1ce..5b4dc74c 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -68,7 +68,6 @@ jobs: run: | pip install --upgrade pip pip install -e .[dev,docs] - reentry scan - name: Run pre-commit run: | pre-commit install @@ -90,7 +89,6 @@ jobs: run: | pip install --upgrade pip pip install -e .[docs,dev] - reentry scan - name: Build docs run: cd docs && make diff --git a/Dockerfile b/Dockerfile index cf7dad42..edfff037 100644 --- a/Dockerfile +++ b/Dockerfile @@ -5,7 +5,7 @@ # For further information on the license, see the LICENSE.txt file. # ############################################################################### -FROM aiidateam/aiida-core:1.6.5 +FROM aiidateam/aiida-core:2.1.2 # To prevent the container to exit prematurely. ENV KILL_ALL_RPOCESSES_TIMEOUT=50 @@ -16,7 +16,7 @@ WORKDIR /opt/ # The statically linked CP2K is a non-MPI binary, but we're running all tests with 1 MPI proc. RUN set -ex ; \ apt-get update ; \ - apt-get install -y --no-install-recommends openmpi-bin ; \ + apt-get install -y --no-install-recommends openmpi-bin locate; \ wget --no-verbose -O /usr/bin/cp2k https://github.com/cp2k/cp2k/releases/download/v8.2.0/cp2k-8.2-Linux-x86_64.ssmp ; \ echo "1e6fccf901873ebe9c827f45fb29331f599772f6e6281e988d8956c7a3aa143c /usr/bin/cp2k" | sha256sum -c ; \ chmod +x /usr/bin/cp2k @@ -31,3 +31,6 @@ RUN pip install coveralls # Install the cp2k code. COPY .docker/opt/add-codes.sh /opt/ COPY .docker/my_init.d/add-codes.sh /etc/my_init.d/50_add-codes.sh + +# Add PGSQL bin folder to PATH. +COPY .docker/my_init.d/add-pgsql-bin-to-path.sh /etc/my_init.d/50_add-pgsql-bin-to-path.sh diff --git a/aiida_cp2k/calculations/__init__.py b/aiida_cp2k/calculations/__init__.py index b79fb7ad..be9d9a54 100644 --- a/aiida_cp2k/calculations/__init__.py +++ b/aiida_cp2k/calculations/__init__.py @@ -23,9 +23,9 @@ write_pseudos, ) -BandsData = DataFactory("array.bands") # pylint: disable=invalid-name -StructureData = DataFactory("structure") # pylint: disable=invalid-name -KpointsData = DataFactory("array.kpoints") # pylint: disable=invalid-name +BandsData = DataFactory("core.array.bands") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") # pylint: disable=invalid-name +KpointsData = DataFactory("core.array.kpoints") # pylint: disable=invalid-name class Cp2kCalculation(CalcJob): diff --git a/aiida_cp2k/parsers/__init__.py b/aiida_cp2k/parsers/__init__.py index 1599263d..d37ab24c 100644 --- a/aiida_cp2k/parsers/__init__.py +++ b/aiida_cp2k/parsers/__init__.py @@ -18,8 +18,8 @@ # - -StructureData = DataFactory("structure") # pylint: disable=invalid-name -BandsData = DataFactory("array.bands") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") # pylint: disable=invalid-name +BandsData = DataFactory("core.array.bands") # pylint: disable=invalid-name class Cp2kBaseParser(Parser): @@ -76,14 +76,14 @@ def _parse_trajectory(self): ) # pylint: disable=protected-access # Check if the restart file is present. - if fname not in self.retrieved.list_object_names(): + if fname not in self.retrieved.base.repository.list_object_names(): raise exceptions.NotExistent( "No restart file available, so the output trajectory can't be extracted" ) # Read the restart file. try: - output_string = self.retrieved.get_object_content(fname) + output_string = self.retrieved.base.repository.get_object_content(fname) except OSError: return self.exit_codes.ERROR_OUTPUT_STDOUT_READ @@ -106,12 +106,12 @@ def _check_stdout_for_errors(self, output_string): def _read_stdout(self): """Read the standard output file. If impossible, return a non-zero exit code.""" - fname = self.node.get_attribute("output_filename") + fname = self.node.base.attributes.get("output_filename") - if fname not in self.retrieved.list_object_names(): + if fname not in self.retrieved.base.repository.list_object_names(): return self.exit_codes.ERROR_OUTPUT_STDOUT_MISSING, None try: - output_string = self.retrieved.get_object_content(fname) + output_string = self.retrieved.base.repository.get_object_content(fname) except OSError: return self.exit_codes.ERROR_OUTPUT_STDOUT_READ, None diff --git a/aiida_cp2k/utils/input_generator.py b/aiida_cp2k/utils/input_generator.py index d1a44826..36f780da 100644 --- a/aiida_cp2k/utils/input_generator.py +++ b/aiida_cp2k/utils/input_generator.py @@ -202,7 +202,7 @@ def add_restart_sections(input_dict): # overwrite the complete EXT_RESTART section if present params["EXT_RESTART"] = {"RESTART_FILE_NAME": "./parent_calc/aiida-1.restart"} - return Dict(dict=params) + return Dict(params) @calcfunction @@ -225,7 +225,7 @@ def add_wfn_restart_section(input_dict, is_kpoints): }, } merge_dict(params, restart_wfn_dict) - return Dict(dict=params) + return Dict(params) @calcfunction @@ -234,4 +234,4 @@ def add_ext_restart_section(input_dict): params = input_dict.get_dict() # overwrite the complete EXT_RESTART section if present params["EXT_RESTART"] = {"RESTART_FILE_NAME": "./parent_calc/aiida-1.restart"} - return Dict(dict=params) + return Dict(params) diff --git a/aiida_cp2k/utils/workchains.py b/aiida_cp2k/utils/workchains.py index 895780d4..74e89f42 100644 --- a/aiida_cp2k/utils/workchains.py +++ b/aiida_cp2k/utils/workchains.py @@ -10,7 +10,7 @@ from aiida.orm import Dict from aiida.plugins import DataFactory -StructureData = DataFactory("structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") # pylint: disable=invalid-name HARTREE2EV = 27.211399 HARTREE2KJMOL = 2625.500 @@ -41,7 +41,7 @@ def merge_Dict(d1, d2): # pylint: disable=invalid-name d1_dict = d1.get_dict() d2_dict = d2.get_dict() merge_dict(d1_dict, d2_dict) - return Dict(dict=d1_dict) + return Dict(d1_dict) def get_kinds_section(structure, protocol_settings): @@ -167,7 +167,7 @@ def angle(vect1, vect2): "ny": int(ceil(thr / perpwidth[1])), "nz": int(ceil(thr / perpwidth[2])), } - return Dict(dict=resize) + return Dict(resize) @calcfunction diff --git a/aiida_cp2k/workchains/base.py b/aiida_cp2k/workchains/base.py index b806bc6e..7aea850e 100644 --- a/aiida_cp2k/workchains/base.py +++ b/aiida_cp2k/workchains/base.py @@ -121,8 +121,7 @@ def resubmit_unconverged_geometry(self, calc): ], enabled=False) def restart_incomplete_calculation(self, calc): """This handler restarts incomplete calculations.""" - - content_string = calc.outputs.retrieved.get_object_content(calc.get_attribute('output_filename')) + content_string = calc.outputs.retrieved.base.repository.get_object_content(calc.base.attributes.get('output_filename')) # CP2K was updating geometry - continue with that. restart_geometry_transformation = "Max. gradient =" in content_string diff --git a/docs/source/conf.py b/docs/source/conf.py index a9f0f616..6dbda0e4 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -32,15 +32,6 @@ html_theme = "sphinx_rtd_theme" html_theme_path = [sphinx_rtd_theme.get_html_theme_path()] -# let's make sure the entry points are up to date -try: - from aiida.plugins.entry_point import ENTRYPOINT_MANAGER as mgr - - mgr.scan() -except AttributeError: - # .scan may be no longer availabe if we switch away from reentry - pass - import aiida_cp2k # pylint: disable=wrong-import-position # -- General configuration ------------------------------------------------ diff --git a/examples/gaussian_datatypes/example_automatic.py b/examples/gaussian_datatypes/example_automatic.py index b0ee4b99..5eeb353f 100644 --- a/examples/gaussian_datatypes/example_automatic.py +++ b/examples/gaussian_datatypes/example_automatic.py @@ -18,7 +18,7 @@ from aiida.plugins import DataFactory from gdt_data import load_data -StructureData = DataFactory("structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") # pylint: disable=invalid-name def example_gdt(cp2k_code): @@ -48,7 +48,7 @@ def example_gdt(cp2k_code): # parameters parameters = Dict( - dict={ + { "FORCE_EVAL": { "METHOD": "Quickstep", "DFT": { diff --git a/examples/gaussian_datatypes/example_explicit.py b/examples/gaussian_datatypes/example_explicit.py index f3c97868..a0b95962 100644 --- a/examples/gaussian_datatypes/example_explicit.py +++ b/examples/gaussian_datatypes/example_explicit.py @@ -18,7 +18,7 @@ from aiida.plugins import DataFactory from gdt_data import load_data -StructureData = DataFactory("structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") # pylint: disable=invalid-name def example_gdt(cp2k_code): @@ -52,7 +52,7 @@ def example_gdt(cp2k_code): # parameters parameters = Dict( - dict={ + { "FORCE_EVAL": { "METHOD": "Quickstep", "DFT": { diff --git a/examples/single_calculations/example_bands.py b/examples/single_calculations/example_bands.py index 49070f79..361693af 100644 --- a/examples/single_calculations/example_bands.py +++ b/examples/single_calculations/example_bands.py @@ -14,12 +14,12 @@ import numpy as np from aiida.common import NotExistent from aiida.engine import run -from aiida.orm import Code, Dict, SinglefileData +from aiida.orm import Dict, SinglefileData, load_code from aiida.plugins import DataFactory from ase.atoms import Atoms -StructureData = DataFactory("structure") # pylint: disable=invalid-name -KpointsData = DataFactory("array.kpoints") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") # pylint: disable=invalid-name +KpointsData = DataFactory("core.array.kpoints") # pylint: disable=invalid-name def example_bands(cp2k_code): @@ -59,7 +59,7 @@ def example_bands(cp2k_code): # parameters parameters = Dict( - dict={ + { "FORCE_EVAL": { "METHOD": "Quickstep", "DFT": { @@ -233,7 +233,7 @@ def example_bands(cp2k_code): def cli(codelabel): """Click interface""" try: - code = Code.get_from_string(codelabel) + code = load_code(codelabel) except NotExistent: print("The code '{codelabel}' does not exist.") sys.exit(1) diff --git a/examples/single_calculations/example_dft.py b/examples/single_calculations/example_dft.py index b854810b..3eac49ab 100644 --- a/examples/single_calculations/example_dft.py +++ b/examples/single_calculations/example_dft.py @@ -14,10 +14,10 @@ import click from aiida.common import NotExistent from aiida.engine import run -from aiida.orm import Code, Dict, SinglefileData +from aiida.orm import Dict, SinglefileData, load_code from aiida.plugins import DataFactory -StructureData = DataFactory("structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") # pylint: disable=invalid-name def example_dft(cp2k_code): @@ -44,7 +44,7 @@ def example_dft(cp2k_code): # Parameters. parameters = Dict( - dict={ + { "FORCE_EVAL": { "METHOD": "Quickstep", "DFT": { @@ -112,7 +112,7 @@ def example_dft(cp2k_code): def cli(codelabel): """Click interface.""" try: - code = Code.get_from_string(codelabel) + code = load_code(codelabel) except NotExistent: print(f"The code '{codelabel}' does not exist.") sys.exit(1) diff --git a/examples/single_calculations/example_dft_atomic_kinds.py b/examples/single_calculations/example_dft_atomic_kinds.py index f39d30d9..f8b26d9b 100644 --- a/examples/single_calculations/example_dft_atomic_kinds.py +++ b/examples/single_calculations/example_dft_atomic_kinds.py @@ -14,10 +14,10 @@ import click from aiida.common import NotExistent from aiida.engine import run -from aiida.orm import Code, Dict, SinglefileData +from aiida.orm import Dict, SinglefileData, load_code from aiida.plugins import DataFactory -StructureData = DataFactory("structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") # pylint: disable=invalid-name def example_dft_atomic_kinds(cp2k_code): @@ -50,7 +50,7 @@ def example_dft_atomic_kinds(cp2k_code): # Parameters. parameters = Dict( - dict={ + { "FORCE_EVAL": { "METHOD": "Quickstep", "DFT": { @@ -133,7 +133,7 @@ def example_dft_atomic_kinds(cp2k_code): def cli(codelabel): """Click interface.""" try: - code = Code.get_from_string(codelabel) + code = load_code(codelabel) except NotExistent: print(f"The code '{codelabel}' does not exist.") sys.exit(1) diff --git a/examples/single_calculations/example_failure.py b/examples/single_calculations/example_failure.py index b7112777..92d25659 100644 --- a/examples/single_calculations/example_failure.py +++ b/examples/single_calculations/example_failure.py @@ -12,7 +12,7 @@ import click from aiida.common import NotExistent from aiida.engine import run_get_node -from aiida.orm import Code, Dict +from aiida.orm import Dict, load_code def example_failure(cp2k_code): @@ -21,7 +21,7 @@ def example_failure(cp2k_code): print("Testing CP2K failure...") # a broken CP2K input - parameters = Dict(dict={"GLOBAL": {"FOO_BAR_QUUX": 42}}) + parameters = Dict({"GLOBAL": {"FOO_BAR_QUUX": 42}}) print("Submitted calculation...") @@ -50,7 +50,7 @@ def example_failure(cp2k_code): def cli(codelabel): """Click interface.""" try: - code = Code.get_from_string(codelabel) + code = load_code(codelabel) except NotExistent: print(f"The code '{codelabel}' does not exist.") sys.exit(1) diff --git a/examples/single_calculations/example_geopt.py b/examples/single_calculations/example_geopt.py index d419efab..01909d59 100644 --- a/examples/single_calculations/example_geopt.py +++ b/examples/single_calculations/example_geopt.py @@ -14,10 +14,10 @@ import click from aiida.common import NotExistent from aiida.engine import run -from aiida.orm import Code, Dict, SinglefileData +from aiida.orm import Dict, SinglefileData, load_code from aiida.plugins import DataFactory -StructureData = DataFactory("structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") # pylint: disable=invalid-name def example_geopt(cp2k_code): @@ -44,7 +44,7 @@ def example_geopt(cp2k_code): # Parameters. parameters = Dict( - dict={ + { "GLOBAL": { "RUN_TYPE": "GEO_OPT", }, @@ -139,7 +139,7 @@ def example_geopt(cp2k_code): def cli(codelabel): """Click interface.""" try: - code = Code.get_from_string(codelabel) + code = load_code(codelabel) except NotExistent: print(f"The code '{codelabel}' does not exist.") sys.exit(1) diff --git a/examples/single_calculations/example_mm.py b/examples/single_calculations/example_mm.py index 77a03249..eeaeff29 100644 --- a/examples/single_calculations/example_mm.py +++ b/examples/single_calculations/example_mm.py @@ -14,7 +14,7 @@ import click from aiida.common import NotExistent from aiida.engine import run -from aiida.orm import Code, Dict, SinglefileData +from aiida.orm import Dict, SinglefileData, load_code def example_mm(cp2k_code): @@ -60,7 +60,7 @@ def example_mm(cp2k_code): # Parameters. # Based on cp2k/tests/Fist/regtest-1-1/water_1.inp parameters = Dict( - dict={ + { "FORCE_EVAL": { "METHOD": "fist", "MM": { @@ -96,7 +96,7 @@ def example_mm(cp2k_code): ) # Settings. - settings = Dict(dict={"additional_retrieve_list": ["runtime.callgraph"]}) + settings = Dict({"additional_retrieve_list": ["runtime.callgraph"]}) # Construct process builder. builder = cp2k_code.get_builder() @@ -127,7 +127,7 @@ def example_mm(cp2k_code): sys.exit(3) # Check if callgraph is there. - if "runtime.callgraph" in calc["retrieved"].list_object_names(): + if "runtime.callgraph" in calc["retrieved"].base.repository.list_object_names(): print("OK, callgraph file was retrived.") else: print("ERROR!") @@ -140,7 +140,7 @@ def example_mm(cp2k_code): def cli(codelabel): """Click interface.""" try: - code = Code.get_from_string(codelabel) + code = load_code(codelabel) except NotExistent: print(f"The code '{codelabel}' does not exist.") sys.exit(1) diff --git a/examples/single_calculations/example_multiple_force_eval.py b/examples/single_calculations/example_multiple_force_eval.py index b676cae4..7f34eb16 100644 --- a/examples/single_calculations/example_multiple_force_eval.py +++ b/examples/single_calculations/example_multiple_force_eval.py @@ -14,10 +14,10 @@ import click from aiida.common import NotExistent from aiida.engine import run -from aiida.orm import Code, Dict, SinglefileData +from aiida.orm import Dict, SinglefileData, load_code from aiida.plugins import DataFactory -StructureData = DataFactory("structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") # pylint: disable=invalid-name def example_multiple_force_eval(cp2k_code): @@ -52,7 +52,7 @@ def example_multiple_force_eval(cp2k_code): # Parameters. parameters = Dict( - dict={ + { "MULTIPLE_FORCE_EVALS": { "FORCE_EVAL_ORDER": "2 3", "MULTIPLE_SUBSYS": "T", @@ -218,7 +218,7 @@ def example_multiple_force_eval(cp2k_code): def cli(codelabel): """Click interface.""" try: - code = Code.get_from_string(codelabel) + code = load_code(codelabel) except NotExistent: print(f"The code '{codelabel}' does not exist.") sys.exit(1) diff --git a/examples/single_calculations/example_no_struct.py b/examples/single_calculations/example_no_struct.py index 759132a7..18c3a3a5 100644 --- a/examples/single_calculations/example_no_struct.py +++ b/examples/single_calculations/example_no_struct.py @@ -13,7 +13,7 @@ import click from aiida.common import NotExistent from aiida.engine import run -from aiida.orm import Code, Dict, SinglefileData +from aiida.orm import Dict, SinglefileData, load_code def example_no_struct(cp2k_code): @@ -35,7 +35,7 @@ def example_no_struct(cp2k_code): # Parameters. parameters = Dict( - dict={ + { "FORCE_EVAL": { "METHOD": "Quickstep", "DFT": { @@ -117,7 +117,7 @@ def example_no_struct(cp2k_code): def cli(codelabel): """Click interface.""" try: - code = Code.get_from_string(codelabel) + code = load_code(codelabel) except NotExistent: print(f"The code '{codelabel}' does not exist.") sys.exit(1) diff --git a/examples/single_calculations/example_precision.py b/examples/single_calculations/example_precision.py index 983f2078..f2dedd4b 100644 --- a/examples/single_calculations/example_precision.py +++ b/examples/single_calculations/example_precision.py @@ -15,10 +15,10 @@ import numpy as np from aiida.common import NotExistent from aiida.engine import run -from aiida.orm import Code, Dict, SinglefileData +from aiida.orm import Dict, SinglefileData, load_code from aiida.plugins import DataFactory -StructureData = DataFactory("structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") # pylint: disable=invalid-name def example_precision(cp2k_code): @@ -48,7 +48,7 @@ def example_precision(cp2k_code): # Parameters. parameters = Dict( - dict={ + { "GLOBAL": { "RUN_TYPE": "MD", }, @@ -136,7 +136,7 @@ def example_precision(cp2k_code): def cli(codelabel): """Click interface.""" try: - code = Code.get_from_string(codelabel) + code = load_code(codelabel) except NotExistent: print("The code '{codelabel}' does not exist.") sys.exit(1) diff --git a/examples/single_calculations/example_restart.py b/examples/single_calculations/example_restart.py index d6a43260..30da8808 100644 --- a/examples/single_calculations/example_restart.py +++ b/examples/single_calculations/example_restart.py @@ -16,10 +16,10 @@ import click from aiida.common import NotExistent from aiida.engine import run, run_get_node -from aiida.orm import Code, Dict, SinglefileData +from aiida.orm import Dict, SinglefileData, load_code from aiida.plugins import DataFactory -StructureData = DataFactory("structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") # pylint: disable=invalid-name def example_restart(cp2k_code): @@ -46,7 +46,7 @@ def example_restart(cp2k_code): # CP2K input. params1 = Dict( - dict={ + { "GLOBAL": { "RUN_TYPE": "GEO_OPT", "WALLTIME": "00:00:20", # too short @@ -140,7 +140,7 @@ def example_restart(cp2k_code): params2["FORCE_EVAL"]["DFT"]["RESTART_FILE_NAME"] = restart_wfn_fn params2["FORCE_EVAL"]["DFT"]["SCF"]["SCF_GUESS"] = "RESTART" params2["EXT_RESTART"] = {"RESTART_FILE_NAME": "./parent_calc/aiida-1.restart"} - params2 = Dict(dict=params2) + params2 = Dict(params2) # Structure. atoms2 = ase.io.read(os.path.join(thisdir, "..", "files", "h2o.xyz")) @@ -161,7 +161,7 @@ def example_restart(cp2k_code): print("OK, energy has the expected value.") # Ensure that this warning originates from overwritting coordinates. - output = calc2["retrieved"].get_object_content("aiida.out") + output = calc2["retrieved"].base.repository.get_object_content("aiida.out") assert re.search("WARNING .* :: Overwriting coordinates", output) @@ -170,7 +170,7 @@ def example_restart(cp2k_code): def cli(codelabel): """Click interface.""" try: - code = Code.get_from_string(codelabel) + code = load_code(codelabel) except NotExistent: print(f"The code '{codelabel}' does not exist.") sys.exit(1) diff --git a/examples/single_calculations/example_structure_through_file.py b/examples/single_calculations/example_structure_through_file.py index d65b6538..f61045d1 100644 --- a/examples/single_calculations/example_structure_through_file.py +++ b/examples/single_calculations/example_structure_through_file.py @@ -14,10 +14,10 @@ import click from aiida.common import NotExistent from aiida.engine import run -from aiida.orm import Code, Dict, SinglefileData +from aiida.orm import Dict, SinglefileData, load_code from aiida.plugins import DataFactory -StructureData = DataFactory("structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") # pylint: disable=invalid-name def example_structure_through_file(cp2k_code): @@ -46,7 +46,7 @@ def example_structure_through_file(cp2k_code): # parameters parameters = Dict( - dict={ + { "FORCE_EVAL": { "METHOD": "Quickstep", "DFT": { @@ -123,7 +123,7 @@ def example_structure_through_file(cp2k_code): def cli(codelabel): """Click interface""" try: - code = Code.get_from_string(codelabel) + code = load_code(codelabel) except NotExistent: print(f"The code '{codelabel}' does not exist.") sys.exit(1) diff --git a/examples/workchains/example_base_failed_restart.py b/examples/workchains/example_base_failed_restart.py index d49fd3ed..d3153744 100644 --- a/examples/workchains/example_base_failed_restart.py +++ b/examples/workchains/example_base_failed_restart.py @@ -14,11 +14,11 @@ import click from aiida.common import NotExistent from aiida.engine import run_get_node -from aiida.orm import Code, Dict, SinglefileData +from aiida.orm import Dict, SinglefileData, load_code from aiida.plugins import DataFactory, WorkflowFactory Cp2kBaseWorkChain = WorkflowFactory("cp2k.base") -StructureData = DataFactory("structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") # pylint: disable=invalid-name def example_base(cp2k_code): @@ -45,7 +45,7 @@ def example_base(cp2k_code): # Parameters. parameters = Dict( - dict={ + { "GLOBAL": { "RUN_TYPE": "GEO_OPT", "WALLTIME": "00:00:05", # Can't even do one geo opt step. @@ -98,7 +98,9 @@ def example_base(cp2k_code): builder = Cp2kBaseWorkChain.get_builder() # Switch on resubmit_unconverged_geometry disabled by default. - builder.handler_overrides = Dict(dict={"restart_incomplete_calculation": True}) + builder.handler_overrides = Dict( + {"restart_incomplete_calculation": {"enabled": True}} + ) # Input structure. builder.cp2k.structure = structure @@ -130,7 +132,7 @@ def example_base(cp2k_code): def cli(codelabel): """Click interface.""" try: - code = Code.get_from_string(codelabel) + code = load_code(codelabel) except NotExistent: print(f"The code '{codelabel}' does not exist") sys.exit(1) diff --git a/examples/workchains/example_base_restart.py b/examples/workchains/example_base_restart.py index 019d183e..cd19cbec 100644 --- a/examples/workchains/example_base_restart.py +++ b/examples/workchains/example_base_restart.py @@ -14,11 +14,11 @@ import click from aiida.common import NotExistent from aiida.engine import run -from aiida.orm import Code, Dict, SinglefileData +from aiida.orm import Dict, SinglefileData, load_code from aiida.plugins import DataFactory, WorkflowFactory Cp2kBaseWorkChain = WorkflowFactory("cp2k.base") -StructureData = DataFactory("structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") # pylint: disable=invalid-name def example_base(cp2k_code): @@ -45,10 +45,10 @@ def example_base(cp2k_code): # Parameters. parameters = Dict( - dict={ + { "GLOBAL": { "RUN_TYPE": "GEO_OPT", - "WALLTIME": "00:00:20", # too short + "WALLTIME": "00:00:30", # too short }, "FORCE_EVAL": { "METHOD": "Quickstep", @@ -98,7 +98,9 @@ def example_base(cp2k_code): builder = Cp2kBaseWorkChain.get_builder() # Switch on resubmit_unconverged_geometry disabled by default. - builder.handler_overrides = Dict(dict={"restart_incomplete_calculation": True}) + builder.handler_overrides = Dict( + {"restart_incomplete_calculation": {"enabled": True}} + ) # Input structure. builder.cp2k.structure = structure @@ -131,7 +133,7 @@ def example_base(cp2k_code): def cli(codelabel): """Click interface.""" try: - code = Code.get_from_string(codelabel) + code = load_code(codelabel) except NotExistent: print(f"The code '{codelabel}' does not exist") sys.exit(1) diff --git a/pyproject.toml b/pyproject.toml index 52ffb55c..3b6ed7f1 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -20,7 +20,7 @@ classifiers = [ ] requires-python = ">=3.8" dependencies = [ - "aiida-core~=1.1", + "aiida-core>=2.0.0,<3.0.0", "aiida-gaussian-datatypes", "ase", "ruamel.yaml>=0.16.5", diff --git a/test/test_gaussian_datatypes.py b/test/test_gaussian_datatypes.py index 10e4f8c8..cfb69565 100644 --- a/test/test_gaussian_datatypes.py +++ b/test/test_gaussian_datatypes.py @@ -145,7 +145,7 @@ def test_validation( # parameters parameters = Dict( - dict={ + { "FORCE_EVAL": { "METHOD": "Quickstep", "DFT": { @@ -206,7 +206,7 @@ def test_validation_fail( # parameters parameters = Dict( - dict={ + { "FORCE_EVAL": { "METHOD": "Quickstep", "DFT": { @@ -273,7 +273,7 @@ def test_validation_unused( # parameters parameters = Dict( - dict={ + { "FORCE_EVAL": { "METHOD": "Quickstep", "DFT": { @@ -346,7 +346,7 @@ def test_validation_mfe_noauto( # Parameters. parameters = Dict( - dict={ + { "MULTIPLE_FORCE_EVALS": { "FORCE_EVAL_ORDER": "2 3", "MULTIPLE_SUBSYS": "T", @@ -521,7 +521,7 @@ def test_validation_mfe( # Parameters. parameters = Dict( - dict={ + { "MULTIPLE_FORCE_EVALS": { "FORCE_EVAL_ORDER": "2 3", "MULTIPLE_SUBSYS": "T", @@ -691,7 +691,7 @@ def test_without_kinds( # parameters parameters = Dict( - dict={ + { "FORCE_EVAL": { "METHOD": "Quickstep", "DFT": { @@ -752,7 +752,7 @@ def test_multiple_kinds( # parameters parameters = Dict( - dict={ + { "FORCE_EVAL": { "METHOD": "Quickstep", "DFT": { @@ -807,7 +807,7 @@ def test_multiple_kinds( _, calc_node = run_get_node(CalculationFactory("cp2k"), **inputs) assert calc_node.exit_status == 0 - with calc_node.open("aiida.inp") as fhandle: + with calc_node.base.repository.open("aiida.inp") as fhandle: lines = fhandle.readlines() assert any( @@ -847,7 +847,7 @@ def test_multiple_kinds_auto( # parameters parameters = Dict( - dict={ + { "FORCE_EVAL": { "METHOD": "Quickstep", "DFT": { @@ -899,7 +899,7 @@ def test_multiple_kinds_auto( _, calc_node = run_get_node(CalculationFactory("cp2k"), **inputs) - with calc_node.open("aiida.inp") as fhandle: + with calc_node.base.repository.open("aiida.inp") as fhandle: lines = fhandle.readlines() for line in lines: From 9324b5ffd3bccc1e06fae7414952aeb87eca593c Mon Sep 17 00:00:00 2001 From: Aliaksandr Yakutovich Date: Wed, 23 Nov 2022 11:54:35 +0100 Subject: [PATCH 04/31] BaseRestartWorkChain: `remove resubmit_unconverged_geometry` handler. (#176) * The handler is substituted by the `restart_incomplete_calculation` handler. * Also, remove the `add_restart_sections` function as it was only used by the `resubmit_unconverged_geometry` handler. --- aiida_cp2k/utils/__init__.py | 8 +---- aiida_cp2k/utils/input_generator.py | 22 ------------ aiida_cp2k/workchains/base.py | 54 +---------------------------- 3 files changed, 2 insertions(+), 82 deletions(-) diff --git a/aiida_cp2k/utils/__init__.py b/aiida_cp2k/utils/__init__.py index 25f042b9..2c274396 100644 --- a/aiida_cp2k/utils/__init__.py +++ b/aiida_cp2k/utils/__init__.py @@ -6,12 +6,7 @@ ############################################################################### """AiiDA-CP2K utils""" -from .input_generator import ( - Cp2kInput, - add_ext_restart_section, - add_restart_sections, - add_wfn_restart_section, -) +from .input_generator import Cp2kInput, add_ext_restart_section, add_wfn_restart_section from .parser import parse_cp2k_output, parse_cp2k_output_advanced, parse_cp2k_trajectory from .workchains import ( HARTREE2EV, @@ -28,7 +23,6 @@ __all__ = [ "Cp2kInput", "add_ext_restart_section", - "add_restart_sections", "add_wfn_restart_section", "parse_cp2k_output", "parse_cp2k_output_advanced", diff --git a/aiida_cp2k/utils/input_generator.py b/aiida_cp2k/utils/input_generator.py index 36f780da..975e08da 100644 --- a/aiida_cp2k/utils/input_generator.py +++ b/aiida_cp2k/utils/input_generator.py @@ -183,28 +183,6 @@ def _render_section(output, params, indent=0): output.append(f"{' ' * indent}{key} {val}") -@calcfunction -def add_restart_sections(input_dict): - """Add restart section to the input dictionary.""" - - params = input_dict.get_dict() - restart_wfn_dict = { - "FORCE_EVAL": { - "DFT": { - "RESTART_FILE_NAME": "./parent_calc/aiida-RESTART.wfn", - "SCF": { - "SCF_GUESS": "RESTART", - }, - }, - }, - } - merge_dict(params, restart_wfn_dict) - - # overwrite the complete EXT_RESTART section if present - params["EXT_RESTART"] = {"RESTART_FILE_NAME": "./parent_calc/aiida-1.restart"} - return Dict(params) - - @calcfunction def add_wfn_restart_section(input_dict, is_kpoints): """Add wavefunction restart section to the input dictionary.""" diff --git a/aiida_cp2k/workchains/base.py b/aiida_cp2k/workchains/base.py index 7aea850e..fa052659 100644 --- a/aiida_cp2k/workchains/base.py +++ b/aiida_cp2k/workchains/base.py @@ -3,7 +3,6 @@ from aiida.common import AttributeDict from aiida.engine import ( BaseRestartWorkChain, - ExitCode, ProcessHandlerReport, process_handler, while_, @@ -11,16 +10,11 @@ from aiida.orm import Bool, Dict from aiida.plugins import CalculationFactory -from ..utils import ( - add_ext_restart_section, - add_restart_sections, - add_wfn_restart_section, -) +from ..utils import add_ext_restart_section, add_wfn_restart_section Cp2kCalculation = CalculationFactory('cp2k') # pylint: disable=invalid-name -# + class Cp2kBaseWorkChain(BaseRestartWorkChain): """Workchain to run a CP2K calculation with automated error handling and restarts.""" @@ -69,52 +63,6 @@ def overwrite_input_structure(self): if "output_structure" in self.ctx.children[self.ctx.iteration-1].outputs: self.ctx.inputs.structure = self.ctx.children[self.ctx.iteration-1].outputs.output_structure - @process_handler(priority=400, enabled=False) - def resubmit_unconverged_geometry(self, calc): - """ - Deprecated! - - Please use `restart_incomplete_calculation` handler instead. - This hanlder will be removed in the version 2.0 of the plugin. - """ - - self.report("Checking the geometry convergence.") - - content_string = calc.outputs.retrieved.get_object_content(calc.get_attribute('output_filename')) - - calc_finished = "PROGRAM ENDED AT" - time_exceeded = "exceeded requested execution time" - one_step_done = "Max. gradient =" - self.ctx.inputs.parent_calc_folder = calc.outputs.remote_folder - params = self.ctx.inputs.parameters - - # If the problem is recoverable then do restart - if (calc_finished not in content_string or time_exceeded in content_string) and one_step_done in content_string: # pylint: disable=line-too-long - params = add_restart_sections(params) - - # Might be able to solve the problem - self.ctx.inputs.parameters = params # params (new or old ones) that for sure - # include the necessary restart key-value pairs - self.report( - "The CP2K calculation wasn't completed. The restart of the calculation might be able to " - "fix the problem.") - return ProcessHandlerReport(False) - - # If the problem is not recoverable - if (calc_finished not in content_string or - time_exceeded in content_string) and one_step_done not in content_string: - - self.report("It seems that the restart of CP2K calculation wouldn't be able to fix the problem as the " - "geometry optimization couldn't complete a single step. Sending a signal to stop the Base " - "work chain.") - - # Signaling to the base work chain that the problem could not be recovered. - return ProcessHandlerReport(True, ExitCode(1)) - - self.report("The geometry seem to be converged.") - # If everything is alright - return None - @process_handler(priority=401, exit_codes=[ Cp2kCalculation.exit_codes.ERROR_OUT_OF_WALLTIME, Cp2kCalculation.exit_codes.ERROR_OUTPUT_INCOMPLETE, From 0c67e25692d1bb93e9fa9f288b38ca5d3974f954 Mon Sep 17 00:00:00 2001 From: Aliaksandr Yakutovich Date: Wed, 23 Nov 2022 14:34:10 +0100 Subject: [PATCH 05/31] Update badges (#177) --- README.md | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index e51b400a..01d6debe 100644 --- a/README.md +++ b/README.md @@ -1,7 +1,8 @@ -[![Build Status](https://travis-ci.org/aiidateam/aiida-cp2k.svg?branch=develop)](https://travis-ci.org/aiidateam/aiida-cp2k) -[![Coverage Status](https://coveralls.io/repos/github/aiidateam/aiida-cp2k/badge.svg?branch=develop)](https://coveralls.io/github/aiidateam/aiida-cp2k?branch=develop) [![PyPI version](https://badge.fury.io/py/aiida-cp2k.svg)](https://badge.fury.io/py/aiida-cp2k) -[![Documentation Status](https://readthedocs.org/projects/aiida-cp2k/badge/?version=latest)](https://aiida-cp2k.readthedocs.io/en/latest/?badge=latest) +[![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-cp2k.svg)](https://pypi.python.org/pypi/aiida-cp2k/) +[![Test CI](https://github.com/aiidateam/aiida-cp2k/actions/workflows/ci.yml/badge.svg)](https://github.com/aiidateam/aiida-cp2k/actions) +[![Coverage Status](https://coveralls.io/repos/github/aiidateam/aiida-cp2k/badge.svg?branch=main)](https://coveralls.io/github/aiidateam/aiida-cp2k?branch=main) +[![Documentation](https://readthedocs.org/projects/aiida-cp2k/badge/?version=latest)](https://aiida-cp2k.readthedocs.io/en/latest/?badge=latest) # AiiDA CP2K From 274aff489f50fe67a2f5ea69a070012d4e8de16a Mon Sep 17 00:00:00 2001 From: Aliaksandr Yakutovich Date: Sun, 27 Nov 2022 21:54:00 +0000 Subject: [PATCH 06/31] Bump version v1.5.0 -> v2.0.0b0. --- aiida_cp2k/__init__.py | 2 +- pyproject.toml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/aiida_cp2k/__init__.py b/aiida_cp2k/__init__.py index e100a3b7..83ca93cd 100644 --- a/aiida_cp2k/__init__.py +++ b/aiida_cp2k/__init__.py @@ -6,6 +6,6 @@ ############################################################################### """The official AiiDA plugin for CP2K.""" -__version__ = "1.5.0" +__version__ = "2.0.0b0" # EOF diff --git a/pyproject.toml b/pyproject.toml index 3b6ed7f1..828cc3a0 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -74,7 +74,7 @@ filterwarnings = [ ] [tool.bumpver] -current_version = "v1.5.0" +current_version = "v2.0.0b0" version_pattern = "vMAJOR.MINOR.PATCH[PYTAGNUM]" commit_message = "Bump version {old_version} -> {new_version}." commit = true From 08de6743e4c22bb8891f2af6ae6a036665da86d8 Mon Sep 17 00:00:00 2001 From: AndresOrtegaGuerrero <34098967+AndresOrtegaGuerrero@users.noreply.github.com> Date: Mon, 28 Nov 2022 10:07:00 +0100 Subject: [PATCH 07/31] Add new exit code: max optimization steps reached (#178) Also, provide a test that fails with such an error. --- aiida_cp2k/calculations/__init__.py | 5 + aiida_cp2k/parsers/__init__.py | 3 + .../single_calculations/example_max_error.py | 137 ++++++++++++++++++ 3 files changed, 145 insertions(+) create mode 100644 examples/single_calculations/example_max_error.py diff --git a/aiida_cp2k/calculations/__init__.py b/aiida_cp2k/calculations/__init__.py index be9d9a54..8c413578 100644 --- a/aiida_cp2k/calculations/__init__.py +++ b/aiida_cp2k/calculations/__init__.py @@ -179,6 +179,11 @@ def define(cls, spec): "ERROR_GEOMETRY_CONVERGENCE_NOT_REACHED", message="The ionic minimization cycle did not converge for the given thresholds.", ) + spec.exit_code( + 501, + "ERROR_MAXIMUM_NUMBER_OPTIMIZATION_STEPS_REACHED", + message="The maximum number of optimization steps reached.", + ) # Output parameters. spec.output( diff --git a/aiida_cp2k/parsers/__init__.py b/aiida_cp2k/parsers/__init__.py index d37ab24c..476b3589 100644 --- a/aiida_cp2k/parsers/__init__.py +++ b/aiida_cp2k/parsers/__init__.py @@ -101,6 +101,9 @@ def _check_stdout_for_errors(self, output_string): if "PROGRAM STOPPED IN" not in output_string: return self.exit_codes.ERROR_OUTPUT_INCOMPLETE + if "MAXIMUM NUMBER OF OPTIMIZATION STEPS REACHED" in output_string: + return self.exit_codes.ERROR_MAXIMUM_NUMBER_OPTIMIZATION_STEPS_REACHED + return None def _read_stdout(self): diff --git a/examples/single_calculations/example_max_error.py b/examples/single_calculations/example_max_error.py new file mode 100644 index 00000000..0fed5a98 --- /dev/null +++ b/examples/single_calculations/example_max_error.py @@ -0,0 +1,137 @@ +# pylint: disable=invalid-name +############################################################################### +# Copyright (c), The AiiDA-CP2K authors. # +# SPDX-License-Identifier: MIT # +# AiiDA-CP2K is hosted on GitHub at https://github.com/aiidateam/aiida-cp2k # +# For further information on the license, see the LICENSE.txt file. # +############################################################################### +"""Run simple DFT calculation.""" + +import os +import sys + +import ase.io +import click +from aiida.common import NotExistent +from aiida.engine import run_get_node +from aiida.orm import Dict, SinglefileData, load_code +from aiida.plugins import CalculationFactory, DataFactory + +StructureData = DataFactory("core.structure") # pylint: disable=invalid-name +Cp2kCalculation = CalculationFactory("cp2k") + + +def example_dft(cp2k_code): + """Run simple DFT calculation.""" + + print("Testing CP2K GEO_OPT ERROR MAX on H2O (DFT)...") + + thisdir = os.path.dirname(os.path.realpath(__file__)) + + # Structure. + structure = StructureData( + ase=ase.io.read(os.path.join(thisdir, "..", "files", "h2o.xyz")) + ) + + # Basis set. + basis_file = SinglefileData( + file=os.path.join(thisdir, "..", "files", "BASIS_MOLOPT") + ) + + # Pseudopotentials. + pseudo_file = SinglefileData( + file=os.path.join(thisdir, "..", "files", "GTH_POTENTIALS") + ) + + # Parameters. + parameters = Dict( + { + "GLOBAL": { + "RUN_TYPE": "GEO_OPT", + }, + "MOTION": { + "GEO_OPT": { + "OPTIMIZER": "BFGS", + "MAX_ITER": "2", + "MAX_DR": 0.0001, + "RMS_DR": 0.00005, + "MAX_FORCE": 0.000015, + "RMS_FORCE": 0.00001, + }, + }, + "FORCE_EVAL": { + "METHOD": "Quickstep", + "DFT": { + "BASIS_SET_FILE_NAME": "BASIS_MOLOPT", + "POTENTIAL_FILE_NAME": "GTH_POTENTIALS", + "QS": {"EPS_DEFAULT": 1.0e-8, "EXTRAPOLATION": "use_prev_p"}, + "MGRID": { + "NGRIDS": 4, + "CUTOFF": 200, + "REL_CUTOFF": 30, + }, + "XC": { + "XC_FUNCTIONAL": { + "_": "LDA", + }, + }, + "POISSON": { + "PERIODIC": "none", + "PSOLVER": "MT", + }, + }, + "SUBSYS": { + "KIND": [ + { + "_": "O", + "BASIS_SET": "DZVP-MOLOPT-SR-GTH", + "POTENTIAL": "GTH-LDA-q6", + }, + { + "_": "H", + "BASIS_SET": "DZVP-MOLOPT-SR-GTH", + "POTENTIAL": "GTH-LDA-q1", + }, + ], + }, + }, + } + ) + + # Construct process builder. + builder = cp2k_code.get_builder() + builder.structure = structure + builder.parameters = parameters + builder.code = cp2k_code + builder.file = { + "basis": basis_file, + "pseudo": pseudo_file, + } + builder.metadata.options.resources = { + "num_machines": 1, + "num_mpiprocs_per_machine": 1, + } + builder.metadata.options.max_wallclock_seconds = 1 * 3 * 60 + + print("Submitted calculation...") + calc = run_get_node(builder) + assert ( + calc[1].exit_status + == Cp2kCalculation.exit_codes.ERROR_MAXIMUM_NUMBER_OPTIMIZATION_STEPS_REACHED.status + ) + + +@click.command("cli") +@click.argument("codelabel") +def cli(codelabel): + """Click interface.""" + try: + code = load_code(codelabel) + except NotExistent: + print(f"The code '{codelabel}' does not exist.") + sys.exit(1) + example_dft(code) + + +if __name__ == "__main__": + cli() # pylint: disable=no-value-for-parameter From d7ba2b01120d26e0bf39226b463bcb0e0aadf22b Mon Sep 17 00:00:00 2001 From: AndresOrtegaGuerrero <34098967+AndresOrtegaGuerrero@users.noreply.github.com> Date: Tue, 6 Dec 2022 14:22:29 +0100 Subject: [PATCH 08/31] Adding a extra condition to restart_incomplete_calcution (#179) Also, add tests to restart an ENERGY calculation and to test an unrecoverable problem. Co-authored-by: Aliaksandr Yakutovich --- aiida_cp2k/workchains/base.py | 3 +- .../workchains/example_base_energy_restart.py | 144 ++++++++++++++++++ .../workchains/example_base_failed_restart.py | 26 ++-- ...tart.py => example_base_geoopt_restart.py} | 2 +- 4 files changed, 162 insertions(+), 13 deletions(-) create mode 100644 examples/workchains/example_base_energy_restart.py rename examples/workchains/{example_base_restart.py => example_base_geoopt_restart.py} (98%) diff --git a/aiida_cp2k/workchains/base.py b/aiida_cp2k/workchains/base.py index fa052659..3040618d 100644 --- a/aiida_cp2k/workchains/base.py +++ b/aiida_cp2k/workchains/base.py @@ -73,8 +73,9 @@ def restart_incomplete_calculation(self, calc): # CP2K was updating geometry - continue with that. restart_geometry_transformation = "Max. gradient =" in content_string + end_inner_scf_loop = "Total energy: " in content_string # The message is written in the log file when the CP2K input parameter `LOG_PRINT_KEY` is set to True. - if not (restart_geometry_transformation or "Writing RESTART" in content_string): + if not (restart_geometry_transformation or end_inner_scf_loop or "Writing RESTART" in content_string): self.report("It seems that the restart of CP2K calculation wouldn't be able to fix the problem as the " "previous calculation didn't produce any output to restart from. " "Sending a signal to stop the Base work chain.") diff --git a/examples/workchains/example_base_energy_restart.py b/examples/workchains/example_base_energy_restart.py new file mode 100644 index 00000000..df4269a3 --- /dev/null +++ b/examples/workchains/example_base_energy_restart.py @@ -0,0 +1,144 @@ +# pylint: disable=invalid-name +############################################################################### +# Copyright (c), The AiiDA-CP2K authors. # +# SPDX-License-Identifier: MIT # +# AiiDA-CP2K is hosted on GitHub at https://github.com/aiidateam/aiida-cp2k # +# For further information on the license, see the LICENSE.txt file. # +############################################################################### +"""An example testing the restart calculation handler for ENERGY run in CP2K.""" + +import os +import sys + +import ase.io +import click +from aiida.common import NotExistent +from aiida.engine import run_get_node +from aiida.orm import Dict, SinglefileData, load_code +from aiida.plugins import DataFactory, WorkflowFactory + +Cp2kBaseWorkChain = WorkflowFactory("cp2k.base") +StructureData = DataFactory("core.structure") # pylint: disable=invalid-name + + +def example_base(cp2k_code): + """Run simple DFT calculation through a workchain.""" + + thisdir = os.path.dirname(os.path.realpath(__file__)) + + print("Testing CP2K ENERGY on H2O (DFT) through a workchain...") + + # Basis set. + basis_file = SinglefileData( + file=os.path.join(thisdir, "..", "files", "BASIS_MOLOPT") + ) + + # Pseudopotentials. + pseudo_file = SinglefileData( + file=os.path.join(thisdir, "..", "files", "GTH_POTENTIALS") + ) + + # Structure. + structure = StructureData( + ase=ase.io.read(os.path.join(thisdir, "..", "files", "h2o.xyz")) + ) + + # Parameters. + parameters = Dict( + { + "GLOBAL": { + "RUN_TYPE": "ENERGY", + "WALLTIME": "00:00:30", # Not enough time to converge an SCF loop + }, + "FORCE_EVAL": { + "METHOD": "Quickstep", + "DFT": { + "BASIS_SET_FILE_NAME": "BASIS_MOLOPT", + "POTENTIAL_FILE_NAME": "GTH_POTENTIALS", + "QS": { + "EPS_DEFAULT": 1.0e-16, + "WF_INTERPOLATION": "ps", + "EXTRAPOLATION_ORDER": 3, + }, + "MGRID": { + "NGRIDS": 4, + "CUTOFF": 450, + "REL_CUTOFF": 70, + }, + "XC": { + "XC_FUNCTIONAL": { + "_": "LDA", + }, + }, + "POISSON": { + "PERIODIC": "none", + "PSOLVER": "MT", + }, + "SCF": {"PRINT": {"RESTART": {"_": "ON"}}}, + }, + "SUBSYS": { + "KIND": [ + { + "_": "O", + "BASIS_SET": "DZVP-MOLOPT-SR-GTH", + "POTENTIAL": "GTH-LDA-q6", + }, + { + "_": "H", + "BASIS_SET": "DZVP-MOLOPT-SR-GTH", + "POTENTIAL": "GTH-LDA-q1", + }, + ], + }, + }, + } + ) + + # Construct process builder. + builder = Cp2kBaseWorkChain.get_builder() + + # Switch on resubmit_unconverged_geometry disabled by default. + builder.handler_overrides = Dict( + {"restart_incomplete_calculation": {"enabled": True}} + ) + + # Input structure. + builder.cp2k.structure = structure + builder.cp2k.parameters = parameters + builder.cp2k.code = cp2k_code + builder.cp2k.file = { + "basis": basis_file, + "pseudo": pseudo_file, + } + builder.cp2k.metadata.options = { + "resources": { + "num_machines": 1, + "num_mpiprocs_per_machine": 1, + }, + "max_wallclock_seconds": 1 * 1 * 60, + } + + print("Submitted calculation...") + _, process_node = run_get_node(builder) + + if process_node.exit_status == 0: + print("Work chain is finished correctly.") + else: + print("ERROR! Work chain failed.") + sys.exit(3) + + +@click.command("cli") +@click.argument("codelabel") +def cli(codelabel): + """Click interface.""" + try: + code = load_code(codelabel) + except NotExistent: + print(f"The code '{codelabel}' does not exist") + sys.exit(1) + example_base(code) + + +if __name__ == "__main__": + cli() # pylint: disable=no-value-for-parameter diff --git a/examples/workchains/example_base_failed_restart.py b/examples/workchains/example_base_failed_restart.py index d3153744..11ec8689 100644 --- a/examples/workchains/example_base_failed_restart.py +++ b/examples/workchains/example_base_failed_restart.py @@ -5,7 +5,7 @@ # AiiDA-CP2K is hosted on GitHub at https://github.com/aiidateam/aiida-cp2k # # For further information on the license, see the LICENSE.txt file. # ############################################################################### -"""Run simple DFT calculation through a workchain.""" +"""An example that fails due to lack of restart data.""" import os import sys @@ -47,8 +47,7 @@ def example_base(cp2k_code): parameters = Dict( { "GLOBAL": { - "RUN_TYPE": "GEO_OPT", - "WALLTIME": "00:00:05", # Can't even do one geo opt step. + "RUN_TYPE": "ENERGY", }, "FORCE_EVAL": { "METHOD": "Quickstep", @@ -56,14 +55,14 @@ def example_base(cp2k_code): "BASIS_SET_FILE_NAME": "BASIS_MOLOPT", "POTENTIAL_FILE_NAME": "GTH_POTENTIALS", "QS": { - "EPS_DEFAULT": 1.0e-12, + "EPS_DEFAULT": 1.0e-16, "WF_INTERPOLATION": "ps", "EXTRAPOLATION_ORDER": 3, }, "MGRID": { "NGRIDS": 4, - "CUTOFF": 280, - "REL_CUTOFF": 30, + "CUTOFF": 450, + "REL_CUTOFF": 70, }, "XC": { "XC_FUNCTIONAL": { @@ -110,12 +109,17 @@ def example_base(cp2k_code): "basis": basis_file, "pseudo": pseudo_file, } - builder.cp2k.metadata.options.resources = { - "num_machines": 1, - "num_mpiprocs_per_machine": 1, + builder.cp2k.metadata.options = { + "resources": { + "num_machines": 1, + "num_mpiprocs_per_machine": 1, + }, + "max_wallclock_seconds": 1 * 1 * 60, # 30 min + "mpirun_extra_params": [ + "timeout", + "1", + ], # Kill the calculation after 1 second to test the restart failure. } - builder.cp2k.metadata.options.max_wallclock_seconds = 1 * 3 * 60 - print("Submitted calculation...") _, process_node = run_get_node(builder) diff --git a/examples/workchains/example_base_restart.py b/examples/workchains/example_base_geoopt_restart.py similarity index 98% rename from examples/workchains/example_base_restart.py rename to examples/workchains/example_base_geoopt_restart.py index cd19cbec..f0316d2d 100644 --- a/examples/workchains/example_base_restart.py +++ b/examples/workchains/example_base_geoopt_restart.py @@ -5,7 +5,7 @@ # AiiDA-CP2K is hosted on GitHub at https://github.com/aiidateam/aiida-cp2k # # For further information on the license, see the LICENSE.txt file. # ############################################################################### -"""Run simple DFT calculation through a workchain.""" +"""An example testing the restart calculation handler for geo_opt run in CP2K.""" import os import sys From 8f981eba4d96a52e8492ec62def44cafed54f6d8 Mon Sep 17 00:00:00 2001 From: Aliaksandr Yakutovich Date: Wed, 4 Jan 2023 15:29:55 +0100 Subject: [PATCH 09/31] Update tests to use new aiida's fixtures, fix docs build (#181) Use `aiida_profile_clean` instead of the `aiida_profile` fixture. --- conftest.py | 8 +++----- docs/source/conf.py | 1 + 2 files changed, 4 insertions(+), 5 deletions(-) diff --git a/conftest.py b/conftest.py index 0781f6c2..18f3964a 100644 --- a/conftest.py +++ b/conftest.py @@ -11,11 +11,9 @@ def cp2k_code(aiida_local_code_factory): # pylint: disable=unused-argument return aiida_local_code_factory("cp2k", "cp2k") -@pytest.fixture(scope="function") -def clear_database(aiida_profile): - """Clear the database after a test with this fixture""" - yield - aiida_profile.reset_db() +@pytest.fixture(scope="function", autouse=True) +def clear_database(aiida_profile_clean): + """Automatically clear database in between tests.""" # from https://stackoverflow.com/a/25188424 diff --git a/docs/source/conf.py b/docs/source/conf.py index 6dbda0e4..dca5cfa0 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -360,4 +360,5 @@ def setup(app): ("py:class", "utils.AttributesFrozendict"), ("py:class", "State"), ("py:class", "Stepper"), + ("py:class", "CalcJobNode"), ] From 380741873af59d3c3d199c36d7e16f19859b3fc1 Mon Sep 17 00:00:00 2001 From: Aliaksandr Yakutovich Date: Tue, 7 Mar 2023 00:07:00 +0100 Subject: [PATCH 10/31] Bump version v2.0.0b0 -> v2.0.0. --- aiida_cp2k/__init__.py | 2 +- pyproject.toml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/aiida_cp2k/__init__.py b/aiida_cp2k/__init__.py index 83ca93cd..efc9d6bd 100644 --- a/aiida_cp2k/__init__.py +++ b/aiida_cp2k/__init__.py @@ -6,6 +6,6 @@ ############################################################################### """The official AiiDA plugin for CP2K.""" -__version__ = "2.0.0b0" +__version__ = "2.0.0" # EOF diff --git a/pyproject.toml b/pyproject.toml index 828cc3a0..316ebce5 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -74,7 +74,7 @@ filterwarnings = [ ] [tool.bumpver] -current_version = "v2.0.0b0" +current_version = "v2.0.0" version_pattern = "vMAJOR.MINOR.PATCH[PYTAGNUM]" commit_message = "Bump version {old_version} -> {new_version}." commit = true From eb5aca7a78ce636fa6e84ad1565061f4cbec8608 Mon Sep 17 00:00:00 2001 From: Aliaksandr Yakutovich Date: Wed, 14 Jun 2023 18:17:26 +0200 Subject: [PATCH 11/31] Fix pre-commit config (#185) --- .flake8 | 8 +++----- .pre-commit-config.yaml | 12 ++++++------ examples/gaussian_datatypes/gdt_data.py | 4 +++- 3 files changed, 12 insertions(+), 12 deletions(-) diff --git a/.flake8 b/.flake8 index c04df776..a5023577 100644 --- a/.flake8 +++ b/.flake8 @@ -1,10 +1,8 @@ [flake8] -# Recommend matching the black line length (default 88), -# rather than using the flake8 default of 79: max-line-length = 88 extend-ignore = - E501 # Line length handled by black. - W503 # Line break before binary operator, preferred formatting for black. - E203 # Whitespace before ':', preferred formatting for black. + E501 + W503 + E203 exclude = docs/source/conf.py diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index d9d66788..81749565 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -1,7 +1,7 @@ --- repos: - repo: https://github.com/pre-commit/pre-commit-hooks - rev: v4.2.0 + rev: v4.4.0 hooks: - id: check-json @@ -16,32 +16,32 @@ repos: exclude: *exclude_pre_commit_hooks - repo: https://github.com/psf/black - rev: 22.3.0 + rev: 23.3.0 hooks: - id: black language_version: python3 # Should be a command that runs python3.6+ exclude: aiida_cp2k/workchains/base.py - repo: https://github.com/PyCQA/flake8 - rev: 4.0.1 + rev: 6.0.0 hooks: - id: flake8 args: [--count, --show-source, --statistics] - repo: https://github.com/pycqa/isort - rev: 5.10.1 + rev: 5.12.0 hooks: - id: isort args: [--profile, black, --filter-files] - repo: https://github.com/asottile/pyupgrade - rev: v2.32.1 + rev: v3.3.1 hooks: - id: pyupgrade args: [--py37-plus] - repo: https://github.com/pre-commit/mirrors-mypy - rev: v0.961 + rev: v1.1.1 hooks: - id: mypy additional_dependencies: diff --git a/examples/gaussian_datatypes/gdt_data.py b/examples/gaussian_datatypes/gdt_data.py index 74f0466e..3ae4619a 100644 --- a/examples/gaussian_datatypes/gdt_data.py +++ b/examples/gaussian_datatypes/gdt_data.py @@ -74,7 +74,9 @@ def load_data(prefix="MY-"): p.element: p for p in Pseudo.from_cp2k(fhandle_pseudo, duplicate_handling="error") } - except UniquenessError: # if the user already ran the script, fetch the data from the db instead + except ( + UniquenessError + ): # if the user already ran the script, fetch the data from the db instead bsets = { "H": BasisSet.get("H", f"{prefix}AUTO-DZVP-MOLOPT-GTH"), "O": BasisSet.get("O", f"{prefix}AUTO-DZVP-MOLOPT-SR-GTH"), From b9c4f630bc1b42059ec01da9ece73ec873441752 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 20 Jun 2023 16:02:01 +0200 Subject: [PATCH 12/31] [pre-commit.ci] pre-commit autoupdate (#186) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit updates: - [github.com/asottile/pyupgrade: v3.3.1 → v3.7.0](https://github.com/asottile/pyupgrade/compare/v3.3.1...v3.7.0) - [github.com/pre-commit/mirrors-mypy: v1.1.1 → v1.3.0](https://github.com/pre-commit/mirrors-mypy/compare/v1.1.1...v1.3.0) Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- .pre-commit-config.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 81749565..909ff83e 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -35,13 +35,13 @@ repos: args: [--profile, black, --filter-files] - repo: https://github.com/asottile/pyupgrade - rev: v3.3.1 + rev: v3.7.0 hooks: - id: pyupgrade args: [--py37-plus] - repo: https://github.com/pre-commit/mirrors-mypy - rev: v1.1.1 + rev: v1.3.0 hooks: - id: mypy additional_dependencies: From c7561386aa5831d17b957cb56501db89b3bac2ad Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 27 Jun 2023 14:50:26 +0200 Subject: [PATCH 13/31] [pre-commit.ci] pre-commit autoupdate (#187) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit updates: - [github.com/pre-commit/mirrors-mypy: v1.3.0 → v1.4.1](https://github.com/pre-commit/mirrors-mypy/compare/v1.3.0...v1.4.1) Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- .pre-commit-config.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 909ff83e..e0fc45dc 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -41,7 +41,7 @@ repos: args: [--py37-plus] - repo: https://github.com/pre-commit/mirrors-mypy - rev: v1.3.0 + rev: v1.4.1 hooks: - id: mypy additional_dependencies: From 28af1ae3e4995fda5ca30be059cb8d8cdb3c9a70 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 10 Jul 2023 16:12:07 +0200 Subject: [PATCH 14/31] [pre-commit.ci] pre-commit autoupdate (#188) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit updates: - [github.com/asottile/pyupgrade: v3.7.0 → v3.8.0](https://github.com/asottile/pyupgrade/compare/v3.7.0...v3.8.0) Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- .pre-commit-config.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index e0fc45dc..aecc11a9 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -35,7 +35,7 @@ repos: args: [--profile, black, --filter-files] - repo: https://github.com/asottile/pyupgrade - rev: v3.7.0 + rev: v3.8.0 hooks: - id: pyupgrade args: [--py37-plus] From 550a54f76abf3320fec0d79dec14a49dd8861c04 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 11 Jul 2023 17:53:31 +0200 Subject: [PATCH 15/31] [pre-commit.ci] pre-commit autoupdate (#189) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit updates: - [github.com/psf/black: 23.3.0 → 23.7.0](https://github.com/psf/black/compare/23.3.0...23.7.0) - [github.com/asottile/pyupgrade: v3.8.0 → v3.9.0](https://github.com/asottile/pyupgrade/compare/v3.8.0...v3.9.0) Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- .pre-commit-config.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index aecc11a9..40f4d438 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -16,7 +16,7 @@ repos: exclude: *exclude_pre_commit_hooks - repo: https://github.com/psf/black - rev: 23.3.0 + rev: 23.7.0 hooks: - id: black language_version: python3 # Should be a command that runs python3.6+ @@ -35,7 +35,7 @@ repos: args: [--profile, black, --filter-files] - repo: https://github.com/asottile/pyupgrade - rev: v3.8.0 + rev: v3.9.0 hooks: - id: pyupgrade args: [--py37-plus] From 6da2ed59e2fcc5468058b0316f9e9597a8b75bbf Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Thu, 3 Aug 2023 10:00:18 +0200 Subject: [PATCH 16/31] [pre-commit.ci] pre-commit autoupdate (#190) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit updates: - [github.com/PyCQA/flake8: 6.0.0 → 6.1.0](https://github.com/PyCQA/flake8/compare/6.0.0...6.1.0) - [github.com/asottile/pyupgrade: v3.9.0 → v3.10.1](https://github.com/asottile/pyupgrade/compare/v3.9.0...v3.10.1) Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- .pre-commit-config.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 40f4d438..b04b83d8 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -23,7 +23,7 @@ repos: exclude: aiida_cp2k/workchains/base.py - repo: https://github.com/PyCQA/flake8 - rev: 6.0.0 + rev: 6.1.0 hooks: - id: flake8 args: [--count, --show-source, --statistics] @@ -35,7 +35,7 @@ repos: args: [--profile, black, --filter-files] - repo: https://github.com/asottile/pyupgrade - rev: v3.9.0 + rev: v3.10.1 hooks: - id: pyupgrade args: [--py37-plus] From e3fd10d2d095c9e95afabc08735e1e1fa47044ae Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 15 Aug 2023 11:33:25 +0200 Subject: [PATCH 17/31] [pre-commit.ci] pre-commit autoupdate (#191) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit updates: - [github.com/pre-commit/mirrors-mypy: v1.4.1 → v1.5.0](https://github.com/pre-commit/mirrors-mypy/compare/v1.4.1...v1.5.0) Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- .pre-commit-config.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index b04b83d8..3c2c20b7 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -41,7 +41,7 @@ repos: args: [--py37-plus] - repo: https://github.com/pre-commit/mirrors-mypy - rev: v1.4.1 + rev: v1.5.0 hooks: - id: mypy additional_dependencies: From 4349048143ef52efbb94a35e1ae0abcc632b81fe Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 22 Aug 2023 12:50:31 +0200 Subject: [PATCH 18/31] [pre-commit.ci] pre-commit autoupdate (#192) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit updates: - [github.com/pre-commit/mirrors-mypy: v1.5.0 → v1.5.1](https://github.com/pre-commit/mirrors-mypy/compare/v1.5.0...v1.5.1) Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- .pre-commit-config.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 3c2c20b7..d08d6934 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -41,7 +41,7 @@ repos: args: [--py37-plus] - repo: https://github.com/pre-commit/mirrors-mypy - rev: v1.5.0 + rev: v1.5.1 hooks: - id: mypy additional_dependencies: From 8fd09f24daa20fae263dfd6de760154534ddb08c Mon Sep 17 00:00:00 2001 From: Aliaksandr Yakutovich Date: Thu, 24 Aug 2023 09:46:39 +0200 Subject: [PATCH 19/31] Make states eigenvalues parser more robust, add more tests (#184) --- aiida_cp2k/utils/parser.py | 42 +- test/outputs/OT_v9.1.out | 8916 ++++++++++++++++++++++++++++++++++++ test/test_parser.py | 289 +- 3 files changed, 9175 insertions(+), 72 deletions(-) create mode 100644 test/outputs/OT_v9.1.out diff --git a/aiida_cp2k/utils/parser.py b/aiida_cp2k/utils/parser.py index f31f8eae..7dbc1b58 100644 --- a/aiida_cp2k/utils/parser.py +++ b/aiida_cp2k/utils/parser.py @@ -84,7 +84,7 @@ def parse_cp2k_output_advanced( result_dict["spin_square_expectation"] = [] result_dict["spin_square_expectation"].append(float(s2_expect)) - # read the number of electrons in the first scf (NOTE: it may change but it is not updated!) + # Read the number of electrons in the first scf (NOTE: it may change but it is not updated!) if re.search("Number of electrons: ", line): if "init_nel_spin1" not in result_dict.keys(): result_dict["init_nel_spin1"] = int(line.split()[3]) @@ -100,17 +100,6 @@ def parse_cp2k_output_advanced( if re.search("Smear method", line): result_dict["smear_method"] = line.split()[-1] - if re.search(r"subspace spin", line): - if int(line.split()[-1]) == 1: - line_is = "eigen_spin1_au" - if "eigen_spin1_au" not in result_dict.keys(): - result_dict["eigen_spin1_au"] = [] - elif int(line.split()[-1]) == 2: - line_is = "eigen_spin2_au" - if "eigen_spin2_au" not in result_dict.keys(): - result_dict["eigen_spin2_au"] = [] - continue - # Parse warnings if re.search(r"Using a non-square number of", line): result_dict["warnings"].append("Using a non-square number of MPI ranks") @@ -121,18 +110,25 @@ def parse_cp2k_output_advanced( if re.search(r"Specific L-BFGS convergence criteria", line): result_dict["warnings"].append("LBFGS converged with specific criteria") + # Parse eigenvalues. + if "subspace spin" in line and "owest" not in line: + if int(line.split()[-1]) == 1: + line_is = "eigen_spin1_au" + result_dict["eigen_spin1_au"] = [] + elif int(line.split()[-1]) == 2: + line_is = "eigen_spin2_au" + result_dict["eigen_spin2_au"] = [] + continue + # If a tag has been detected, now read the following line knowing what they are - if line_is is not None: - # Read eigenvalues as 4-columns row, then convert to float - if line_is in ["eigen_spin1_au", "eigen_spin2_au"]: - if re.search(r"-------------", line) or re.search( - r"Reached convergence", line - ): - continue - if line.split() and len(line.split()) <= 4: - result_dict[line_is] += [float(x) for x in line.split()] - else: - line_is = None + if line_is in ["eigen_spin1_au", "eigen_spin2_au"]: + if "------" in line: + continue + splitted_line = line.split() + try: + result_dict[line_is] += [float(x) for x in splitted_line] + except ValueError: + line_is = None #################################################################### # THIS SECTION PARSES THE PROPERTIES AT GOE_OPT/CELL_OPT/MD STEP # diff --git a/test/outputs/OT_v9.1.out b/test/outputs/OT_v9.1.out new file mode 100644 index 00000000..390d627a --- /dev/null +++ b/test/outputs/OT_v9.1.out @@ -0,0 +1,8916 @@ + DBCSR| CPU Multiplication driver SMM + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 30000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Use multiplication densification F + DBCSR| Multiplication size stacks 3 + DBCSR| Use memory pool for CPU allocation F + DBCSR| Number of 3D layers SINGLE + DBCSR| Use MPI memory allocation F + DBCSR| Use RMA algorithm F + DBCSR| Use Communication thread T + DBCSR| Communication thread load 87 + DBCSR| MPI: My node id 0 + DBCSR| MPI: Number of nodes 324 + DBCSR| OMP: Current number of threads 1 + DBCSR| OMP: Max number of threads 1 + DBCSR| ACC: Number of devices/node 1 + DBCSR| ACC: Number of priority stack-buffers 40 + DBCSR| ACC: Number of posterior stack-buffers 80 + DBCSR| ACC: Number of priority streams 4 + DBCSR| ACC: Number of posterior streams 4 + DBCSR| ACC: Avoid driver after busy F + DBCSR| ACC: Process inhomogeneous stacks T + DBCSR| ACC: Min. flop for processing 0 + DBCSR| ACC: Min. flop for sorting 4000 + DBCSR| ACC: Number of binning bins 4096 + DBCSR| ACC: Size of binning bins 16 + DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 + + + **** **** ****** ** PROGRAM STARTED AT 2023-06-13 18:34:33.294 + ***** ** *** *** ** PROGRAM STARTED ON nid02991 + ** **** ****** PROGRAM STARTED BY fxiang + ***** ** ** ** ** PROGRAM PROCESS ID 4183 + **** ** ******* ** PROGRAM STARTED IN /scratch/snx3000/fxiang/aiida/6f/60/f + 01c-fc6f-4afa-8f9a-35fa4bc1a675 + + CP2K| version string: CP2K version 9.1 + CP2K| source code revision number: git:d8d7100 + CP2K| cp2kflags: omp libint fftw3 libxc elpa elpa_nvidia_gpu parallel mpi3 scal + CP2K| apack pw_cuda smm_dnn smm dbcsr_acc max_contr=4 plumed2 spglib sirius libvori libbqb grid_cuda + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Mon 21 Feb 14:02:30 CET 2022 + CP2K| Program compiled on daint102 + CP2K| Program compiled for CP2K-9.1-CrayGNU-cuda + CP2K| Data directory path /apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/s + CP2K| Input file name aiida.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name BASIS_MOLOPT + GLOBAL| Potential file name POTENTIAL + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name aiida.coords.xyz + GLOBAL| Method name CP2K + GLOBAL| Project name aiida + GLOBAL| Run type ENERGY + GLOBAL| FFT library FFTW3 + GLOBAL| Diagonalization library ELPA + GLOBAL| Minimum number of eigenvectors for ELPA usage 16 + GLOBAL| Orthonormality check for eigenvectors DISABLED + GLOBAL| Matrix multiplication library ScaLAPACK + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths T + GLOBAL| Grid backend AUTO + GLOBAL| Global print level MEDIUM + GLOBAL| MPI I/O enabled T + GLOBAL| Total number of message passing processes 324 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default + GLOBAL| CPU model name Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz + GLOBAL| CPUID 1002 + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 65740148 65740148 65740148 65740148 + MEMORY| MemFree 57339012 57339012 57548432 57458442 + MEMORY| Buffers 8180 6232 8180 6652 + MEMORY| Cached 2564816 2425692 2572156 2493624 + MEMORY| Slab 270432 256228 270432 258581 + MEMORY| SReclaimable 55468 50004 55468 51154 + MEMORY| MemLikelyFree 59967476 59967476 60043812 60009874 + + + *** Fundamental physical constants (SI units) *** + + *** Literature: B. J. Mohr and B. N. Taylor, + *** CODATA recommended values of the fundamental physical + *** constants: 2006, Web Version 5.1 + *** http://physics.nist.gov/constants + + Speed of light in vacuum [m/s] 2.99792458000000E+08 + Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 + Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 + Planck constant (h) [J*s] 6.62606896000000E-34 + Planck constant (h-bar) [J*s] 1.05457162825177E-34 + Elementary charge [C] 1.60217648700000E-19 + Electron mass [kg] 9.10938215000000E-31 + Electron g factor [ ] -2.00231930436220E+00 + Proton mass [kg] 1.67262163700000E-27 + Fine-structure constant 7.29735253760000E-03 + Rydberg constant [1/m] 1.09737315685270E+07 + Avogadro constant [1/mol] 6.02214179000000E+23 + Boltzmann constant [J/K] 1.38065040000000E-23 + Atomic mass unit [kg] 1.66053878200000E-27 + Bohr radius [m] 5.29177208590000E-11 + + *** Conversion factors *** + + [u] -> [a.u.] 1.82288848426455E+03 + [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 + [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 + [a.u.] -> [s] 2.41888432650478E-17 + [a.u.] -> [fs] 2.41888432650478E-02 + [a.u.] -> [J] 4.35974393937059E-18 + [a.u.] -> [N] 8.23872205491840E-08 + [a.u.] -> [K] 3.15774647902944E+05 + [a.u.] -> [kJ/mol] 2.62549961709828E+03 + [a.u.] -> [kcal/mol] 6.27509468713739E+02 + [a.u.] -> [Pa] 2.94210107994716E+13 + [a.u.] -> [bar] 2.94210107994716E+08 + [a.u.] -> [atm] 2.90362800883016E+08 + [a.u.] -> [eV] 2.72113838565563E+01 + [a.u.] -> [Hz] 6.57968392072181E+15 + [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 + [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 + + + CELL_TOP| Volume [angstrom^3]: 69533.840649 + CELL_TOP| Vector a [angstrom 35.376 0.000 0.000 |a| = 35.375987 + CELL_TOP| Vector b [angstrom 0.000 40.849 0.000 |b| = 40.848671 + CELL_TOP| Vector c [angstrom 0.000 0.000 48.118 |c| = 48.118239 + CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 + CELL_TOP| Angle (a,c), beta [degree]: 90.000000 + CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 + CELL_TOP| Numerically orthorhombic: YES + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + CELL| Volume [angstrom^3]: 69533.840649 + CELL| Vector a [angstrom]: 35.376 0.000 0.000 |a| = 35.375987 + CELL| Vector b [angstrom]: 0.000 40.849 0.000 |b| = 40.848671 + CELL| Vector c [angstrom]: 0.000 0.000 48.118 |c| = 48.118239 + CELL| Angle (b,c), alpha [degree]: 90.000000 + CELL| Angle (a,c), beta [degree]: 90.000000 + CELL| Angle (a,b), gamma [degree]: 90.000000 + CELL| Numerically orthorhombic: YES + + CELL_REF| Volume [angstrom^3]: 69533.840649 + CELL_REF| Vector a [angstrom 35.376 0.000 0.000 |a| = 35.375987 + CELL_REF| Vector b [angstrom 0.000 40.849 0.000 |b| = 40.848671 + CELL_REF| Vector c [angstrom 0.000 0.000 48.118 |c| = 48.118239 + CELL_REF| Angle (b,c), alpha [degree]: 90.000000 + CELL_REF| Angle (a,c), beta [degree]: 90.000000 + CELL_REF| Angle (a,b), gamma [degree]: 90.000000 + CELL_REF| Numerically orthorhombic: YES + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000-2021) ** + ** J. Chem. Phys. 152, 194103 (2020) ** + ** ** + ******************************************************************************* + + DFT| Spin restricted Kohn-Sham (RKS) calculation RKS + DFT| Multiplicity 1 + DFT| Number of spin states 1 + DFT| Charge 0 + DFT| Self-interaction correction (SIC) NO + DFT| Cutoffs: density 1.000000E-10 + DFT| gradient 1.000000E-10 + DFT| tau 1.000000E-10 + DFT| cutoff_smoothing_range 0.000000E+00 + DFT| XC density smoothing NONE + DFT| XC derivatives PW + FUNCTIONAL| ROUTINE=NEW + FUNCTIONAL| PBE: + FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, + FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized} + + QS| Method: GPW + QS| Density plane wave grid type NON-SPHERICAL FULLSPACE + QS| Number of grid levels: 5 + QS| Density cutoff [a.u.]: 300.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 300.0 + QS| 2) grid level 100.0 + QS| 3) grid level 33.3 + QS| 4) grid level 11.1 + QS| 5) grid level 3.7 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 20.0 + QS| Interaction thresholds: eps_pgf_orb: 1.0E-07 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-16 + QS| eps_rho_gspace: 1.0E-14 + QS| eps_rho_rspace: 1.0E-14 + QS| eps_gvg_rspace: 1.0E-07 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 1.0E-09 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: C Number of atoms: 104 + + Orbital Basis Set TZV2P-MOLOPT-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 8 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 24 + Number of spherical basis functions: 22 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 6.132625 -0.263661 + 2.625196 -0.231112 + 1.045457 0.042712 + 0.478316 0.306085 + 0.178617 0.065483 + 0.075145 0.000568 + 0.030287 0.000417 + + 1 2 3s 6.132625 0.131937 + 2.625196 0.414269 + 1.045457 -0.593590 + 0.478316 0.644922 + 0.178617 0.069203 + 0.075145 -0.145101 + 0.030287 0.008247 + + 1 3 4s 6.132625 -1.009391 + 2.625196 -0.608763 + 1.045457 -0.320627 + 0.478316 1.417678 + 0.178617 -0.917862 + 0.075145 0.286664 + 0.030287 -0.031483 + + 1 4 3px 6.132625 0.562677 + 2.625196 0.633910 + 1.045457 0.379157 + 0.478316 0.235193 + 0.178617 0.052379 + 0.075145 0.003677 + 0.030287 0.000105 + 1 4 3py 6.132625 0.562677 + 2.625196 0.633910 + 1.045457 0.379157 + 0.478316 0.235193 + 0.178617 0.052379 + 0.075145 0.003677 + 0.030287 0.000105 + 1 4 3pz 6.132625 0.562677 + 2.625196 0.633910 + 1.045457 0.379157 + 0.478316 0.235193 + 0.178617 0.052379 + 0.075145 0.003677 + 0.030287 0.000105 + + 1 5 4px 6.132625 -0.472364 + 2.625196 -0.221326 + 1.045457 -0.481781 + 0.478316 0.135466 + 0.178617 0.072281 + 0.075145 0.024920 + 0.030287 0.002706 + 1 5 4py 6.132625 -0.472364 + 2.625196 -0.221326 + 1.045457 -0.481781 + 0.478316 0.135466 + 0.178617 0.072281 + 0.075145 0.024920 + 0.030287 0.002706 + 1 5 4pz 6.132625 -0.472364 + 2.625196 -0.221326 + 1.045457 -0.481781 + 0.478316 0.135466 + 0.178617 0.072281 + 0.075145 0.024920 + 0.030287 0.002706 + + 1 6 5px 6.132625 -0.321125 + 2.625196 -0.513960 + 1.045457 -0.659092 + 0.478316 1.236398 + 0.178617 -0.279443 + 0.075145 0.042466 + 0.030287 -0.008547 + 1 6 5py 6.132625 -0.321125 + 2.625196 -0.513960 + 1.045457 -0.659092 + 0.478316 1.236398 + 0.178617 -0.279443 + 0.075145 0.042466 + 0.030287 -0.008547 + 1 6 5pz 6.132625 -0.321125 + 2.625196 -0.513960 + 1.045457 -0.659092 + 0.478316 1.236398 + 0.178617 -0.279443 + 0.075145 0.042466 + 0.030287 -0.008547 + + 1 7 4dx2 6.132625 0.874783 + 2.625196 0.375772 + 1.045457 0.653959 + 0.478316 0.191007 + 0.178617 0.018656 + 0.075145 0.003649 + 0.030287 -0.000011 + 1 7 4dxy 6.132625 1.515169 + 2.625196 0.650856 + 1.045457 1.132690 + 0.478316 0.330834 + 0.178617 0.032314 + 0.075145 0.006321 + 0.030287 -0.000019 + 1 7 4dxz 6.132625 1.515169 + 2.625196 0.650856 + 1.045457 1.132690 + 0.478316 0.330834 + 0.178617 0.032314 + 0.075145 0.006321 + 0.030287 -0.000019 + 1 7 4dy2 6.132625 0.874783 + 2.625196 0.375772 + 1.045457 0.653959 + 0.478316 0.191007 + 0.178617 0.018656 + 0.075145 0.003649 + 0.030287 -0.000011 + 1 7 4dyz 6.132625 1.515169 + 2.625196 0.650856 + 1.045457 1.132690 + 0.478316 0.330834 + 0.178617 0.032314 + 0.075145 0.006321 + 0.030287 -0.000019 + 1 7 4dz2 6.132625 0.874783 + 2.625196 0.375772 + 1.045457 0.653959 + 0.478316 0.191007 + 0.178617 0.018656 + 0.075145 0.003649 + 0.030287 -0.000011 + + 1 8 5dx2 6.132625 3.037532 + 2.625196 0.636556 + 1.045457 2.577237 + 0.478316 -0.930692 + 0.178617 0.140536 + 0.075145 -0.022558 + 0.030287 0.000345 + 1 8 5dxy 6.132625 5.261160 + 2.625196 1.102547 + 1.045457 4.463906 + 0.478316 -1.612005 + 0.178617 0.243416 + 0.075145 -0.039072 + 0.030287 0.000598 + 1 8 5dxz 6.132625 5.261160 + 2.625196 1.102547 + 1.045457 4.463906 + 0.478316 -1.612005 + 0.178617 0.243416 + 0.075145 -0.039072 + 0.030287 0.000598 + 1 8 5dy2 6.132625 3.037532 + 2.625196 0.636556 + 1.045457 2.577237 + 0.478316 -0.930692 + 0.178617 0.140536 + 0.075145 -0.022558 + 0.030287 0.000345 + 1 8 5dyz 6.132625 5.261160 + 2.625196 1.102547 + 1.045457 4.463906 + 0.478316 -1.612005 + 0.178617 0.243416 + 0.075145 -0.039072 + 0.030287 0.000598 + 1 8 5dz2 6.132625 3.037532 + 2.625196 0.636556 + 1.045457 2.577237 + 0.478316 -0.930692 + 0.178617 0.140536 + 0.075145 -0.022558 + 0.030287 0.000345 + + Atomic covalent radius [Angstrom]: 0.770 + + Atomic van der Waals radius [Angstrom]: 1.700 + + GTH Potential information for GTH-PBE-q4 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 4.364419 + Electronic configuration (s p d ...): 2 2 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.338471 -8.803674 1.339211 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.302576 9.622487 + 1 0.291507 + + 2. Atomic kind: N Number of atoms: 4 + + Orbital Basis Set TZV2P-MOLOPT-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 8 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 24 + Number of spherical basis functions: 22 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 9.042730 -0.237404 + 3.882225 -0.265910 + 1.512880 0.102064 + 0.586631 0.295369 + 0.222851 0.088647 + 0.084583 0.003860 + 0.039194 0.000722 + + 1 2 3s 9.042730 0.259152 + 3.882225 0.251432 + 1.512880 -0.043896 + 0.586631 -0.328079 + 0.222851 0.175857 + 0.084583 0.069169 + 0.039194 0.004207 + + 1 3 4s 9.042730 0.330627 + 3.882225 0.738242 + 1.512880 -0.570149 + 0.586631 0.474918 + 0.222851 0.192885 + 0.084583 -0.214824 + 0.039194 0.031577 + + 1 4 3px 9.042730 0.822162 + 3.882225 0.990771 + 1.512880 0.665657 + 0.586631 0.321705 + 0.222851 0.063706 + 0.084583 0.004155 + 0.039194 -0.000005 + 1 4 3py 9.042730 0.822162 + 3.882225 0.990771 + 1.512880 0.665657 + 0.586631 0.321705 + 0.222851 0.063706 + 0.084583 0.004155 + 0.039194 -0.000005 + 1 4 3pz 9.042730 0.822162 + 3.882225 0.990771 + 1.512880 0.665657 + 0.586631 0.321705 + 0.222851 0.063706 + 0.084583 0.004155 + 0.039194 -0.000005 + + 1 5 4px 9.042730 -0.251449 + 3.882225 -0.215479 + 1.512880 -0.200519 + 0.586631 -0.125283 + 0.222851 0.136219 + 0.084583 0.034362 + 0.039194 0.000879 + 1 5 4py 9.042730 -0.251449 + 3.882225 -0.215479 + 1.512880 -0.200519 + 0.586631 -0.125283 + 0.222851 0.136219 + 0.084583 0.034362 + 0.039194 0.000879 + 1 5 4pz 9.042730 -0.251449 + 3.882225 -0.215479 + 1.512880 -0.200519 + 0.586631 -0.125283 + 0.222851 0.136219 + 0.084583 0.034362 + 0.039194 0.000879 + + 1 6 5px 9.042730 -1.546561 + 3.882225 0.742834 + 1.512880 -1.783177 + 0.586631 0.969458 + 0.222851 0.077327 + 0.084583 -0.117711 + 0.039194 0.027593 + 1 6 5py 9.042730 -1.546561 + 3.882225 0.742834 + 1.512880 -1.783177 + 0.586631 0.969458 + 0.222851 0.077327 + 0.084583 -0.117711 + 0.039194 0.027593 + 1 6 5pz 9.042730 -1.546561 + 3.882225 0.742834 + 1.512880 -1.783177 + 0.586631 0.969458 + 0.222851 0.077327 + 0.084583 -0.117711 + 0.039194 0.027593 + + 1 7 4dx2 9.042730 1.099742 + 3.882225 0.532064 + 1.512880 0.873643 + 0.586631 0.456348 + 0.222851 0.017840 + 0.084583 -0.000857 + 0.039194 -0.000086 + 1 7 4dxy 9.042730 1.904809 + 3.882225 0.921562 + 1.512880 1.513195 + 0.586631 0.790419 + 0.222851 0.030900 + 0.084583 -0.001484 + 0.039194 -0.000150 + 1 7 4dxz 9.042730 1.904809 + 3.882225 0.921562 + 1.512880 1.513195 + 0.586631 0.790419 + 0.222851 0.030900 + 0.084583 -0.001484 + 0.039194 -0.000150 + 1 7 4dy2 9.042730 1.099742 + 3.882225 0.532064 + 1.512880 0.873643 + 0.586631 0.456348 + 0.222851 0.017840 + 0.084583 -0.000857 + 0.039194 -0.000086 + 1 7 4dyz 9.042730 1.904809 + 3.882225 0.921562 + 1.512880 1.513195 + 0.586631 0.790419 + 0.222851 0.030900 + 0.084583 -0.001484 + 0.039194 -0.000150 + 1 7 4dz2 9.042730 1.099742 + 3.882225 0.532064 + 1.512880 0.873643 + 0.586631 0.456348 + 0.222851 0.017840 + 0.084583 -0.000857 + 0.039194 -0.000086 + + 1 8 5dx2 9.042730 -3.664661 + 3.882225 0.588174 + 1.512880 -2.429046 + 0.586631 0.230912 + 0.222851 0.134474 + 0.084583 -0.028999 + 0.039194 0.001924 + 1 8 5dxy 9.042730 -6.347379 + 3.882225 1.018747 + 1.512880 -4.207231 + 0.586631 0.399951 + 0.222851 0.232915 + 0.084583 -0.050228 + 0.039194 0.003333 + 1 8 5dxz 9.042730 -6.347379 + 3.882225 1.018747 + 1.512880 -4.207231 + 0.586631 0.399951 + 0.222851 0.232915 + 0.084583 -0.050228 + 0.039194 0.003333 + 1 8 5dy2 9.042730 -3.664661 + 3.882225 0.588174 + 1.512880 -2.429046 + 0.586631 0.230912 + 0.222851 0.134474 + 0.084583 -0.028999 + 0.039194 0.001924 + 1 8 5dyz 9.042730 -6.347379 + 3.882225 1.018747 + 1.512880 -4.207231 + 0.586631 0.399951 + 0.222851 0.232915 + 0.084583 -0.050228 + 0.039194 0.003333 + 1 8 5dz2 9.042730 -3.664661 + 3.882225 0.588174 + 1.512880 -2.429046 + 0.586631 0.230912 + 0.222851 0.134474 + 0.084583 -0.028999 + 0.039194 0.001924 + + Atomic covalent radius [Angstrom]: 0.750 + + Atomic van der Waals radius [Angstrom]: 1.550 + + GTH Potential information for GTH-PBE-q5 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 6.208322 + Electronic configuration (s p d ...): 2 3 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.283791 -12.415226 1.868096 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.255405 13.630263 + 1 0.245495 + + 3. Atomic kind: Zn Number of atoms: 1 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH-q12 + + Number of orbital shell sets: 1 + Number of orbital shells: 7 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 30 + Number of spherical basis functions: 25 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 6.400813 0.070678 + 3.167793 -0.182901 + 1.341704 0.275787 + 0.545418 0.070077 + 0.222222 -0.163015 + 0.079830 -0.058340 + + 1 2 3s 6.400813 0.159300 + 3.167793 -0.240359 + 1.341704 -0.028572 + 0.545418 -0.590243 + 0.222222 0.705234 + 0.079830 -0.232595 + + 1 3 3px 6.400813 0.044197 + 3.167793 -0.065115 + 1.341704 0.233173 + 0.545418 -0.041743 + 0.222222 -0.119659 + 0.079830 -0.031199 + 1 3 3py 6.400813 0.044197 + 3.167793 -0.065115 + 1.341704 0.233173 + 0.545418 -0.041743 + 0.222222 -0.119659 + 0.079830 -0.031199 + 1 3 3pz 6.400813 0.044197 + 3.167793 -0.065115 + 1.341704 0.233173 + 0.545418 -0.041743 + 0.222222 -0.119659 + 0.079830 -0.031199 + + 1 4 4px 6.400813 0.240176 + 3.167793 -0.408028 + 1.341704 -0.147214 + 0.545418 -0.102288 + 0.222222 0.357755 + 0.079830 -0.080257 + 1 4 4py 6.400813 0.240176 + 3.167793 -0.408028 + 1.341704 -0.147214 + 0.545418 -0.102288 + 0.222222 0.357755 + 0.079830 -0.080257 + 1 4 4pz 6.400813 0.240176 + 3.167793 -0.408028 + 1.341704 -0.147214 + 0.545418 -0.102288 + 0.222222 0.357755 + 0.079830 -0.080257 + + 1 5 4dx2 6.400813 12.052935 + 3.167793 4.421864 + 1.341704 0.893324 + 0.545418 0.127232 + 0.222222 0.011466 + 0.079830 0.000178 + 1 5 4dxy 6.400813 20.876296 + 3.167793 7.658893 + 1.341704 1.547283 + 0.545418 0.220373 + 0.222222 0.019859 + 0.079830 0.000308 + 1 5 4dxz 6.400813 20.876296 + 3.167793 7.658893 + 1.341704 1.547283 + 0.545418 0.220373 + 0.222222 0.019859 + 0.079830 0.000308 + 1 5 4dy2 6.400813 12.052935 + 3.167793 4.421864 + 1.341704 0.893324 + 0.545418 0.127232 + 0.222222 0.011466 + 0.079830 0.000178 + 1 5 4dyz 6.400813 20.876296 + 3.167793 7.658893 + 1.341704 1.547283 + 0.545418 0.220373 + 0.222222 0.019859 + 0.079830 0.000308 + 1 5 4dz2 6.400813 12.052935 + 3.167793 4.421864 + 1.341704 0.893324 + 0.545418 0.127232 + 0.222222 0.011466 + 0.079830 0.000178 + + 1 6 5dx2 6.400813 -3.077244 + 3.167793 -1.397438 + 1.341704 -0.501565 + 0.545418 0.120936 + 0.222222 0.032489 + 0.079830 0.013923 + 1 6 5dxy 6.400813 -5.329943 + 3.167793 -2.420434 + 1.341704 -0.868735 + 0.545418 0.209468 + 0.222222 0.056272 + 0.079830 0.024116 + 1 6 5dxz 6.400813 -5.329943 + 3.167793 -2.420434 + 1.341704 -0.868735 + 0.545418 0.209468 + 0.222222 0.056272 + 0.079830 0.024116 + 1 6 5dy2 6.400813 -3.077244 + 3.167793 -1.397438 + 1.341704 -0.501565 + 0.545418 0.120936 + 0.222222 0.032489 + 0.079830 0.013923 + 1 6 5dyz 6.400813 -5.329943 + 3.167793 -2.420434 + 1.341704 -0.868735 + 0.545418 0.209468 + 0.222222 0.056272 + 0.079830 0.024116 + 1 6 5dz2 6.400813 -3.077244 + 3.167793 -1.397438 + 1.341704 -0.501565 + 0.545418 0.120936 + 0.222222 0.032489 + 0.079830 0.013923 + + 1 7 5fx3 6.400813 -0.041001 + 3.167793 0.016340 + 1.341704 0.068339 + 0.545418 0.147998 + 0.222222 0.008656 + 0.079830 0.003475 + 1 7 5fx2y 6.400813 -0.091680 + 3.167793 0.036538 + 1.341704 0.152810 + 0.545418 0.330933 + 0.222222 0.019354 + 0.079830 0.007771 + 1 7 5fx2z 6.400813 -0.091680 + 3.167793 0.036538 + 1.341704 0.152810 + 0.545418 0.330933 + 0.222222 0.019354 + 0.079830 0.007771 + 1 7 5fxy2 6.400813 -0.091680 + 3.167793 0.036538 + 1.341704 0.152810 + 0.545418 0.330933 + 0.222222 0.019354 + 0.079830 0.007771 + 1 7 5fxyz 6.400813 -0.158795 + 3.167793 0.063286 + 1.341704 0.264674 + 0.545418 0.573193 + 0.222222 0.033523 + 0.079830 0.013460 + 1 7 5fxz2 6.400813 -0.091680 + 3.167793 0.036538 + 1.341704 0.152810 + 0.545418 0.330933 + 0.222222 0.019354 + 0.079830 0.007771 + 1 7 5fy3 6.400813 -0.041001 + 3.167793 0.016340 + 1.341704 0.068339 + 0.545418 0.147998 + 0.222222 0.008656 + 0.079830 0.003475 + 1 7 5fy2z 6.400813 -0.091680 + 3.167793 0.036538 + 1.341704 0.152810 + 0.545418 0.330933 + 0.222222 0.019354 + 0.079830 0.007771 + 1 7 5fyz2 6.400813 -0.091680 + 3.167793 0.036538 + 1.341704 0.152810 + 0.545418 0.330933 + 0.222222 0.019354 + 0.079830 0.007771 + 1 7 5fz3 6.400813 -0.041001 + 3.167793 0.016340 + 1.341704 0.068339 + 0.545418 0.147998 + 0.222222 0.008656 + 0.079830 0.003475 + + Atomic covalent radius [Angstrom]: 1.250 + + Atomic van der Waals radius [Angstrom]: 1.390 + + GTH Potential information for GTH-PBE-q12 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 1.922338 + Electronic configuration (s p d ...): 2 0 10 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.510000 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.400316 11.530041 -8.791898 3.145086 + -8.791898 16.465775 -8.120578 + 3.145086 -8.120578 6.445509 + 1 0.543182 2.597195 -0.594263 + -0.594263 0.703141 + 2 0.250959 -14.466958 + + 4. Atomic kind: H Number of atoms: 224 + + Orbital Basis Set TZV2P-MOLOPT-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 9 + Number of spherical basis functions: 9 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 11.478000 0.129129 + 3.700759 0.177012 + 1.446884 0.141285 + 0.716815 0.245670 + 0.247919 0.094768 + 0.066918 0.004062 + 0.021708 -0.000053 + + 1 2 3s 11.478000 -0.079256 + 3.700759 -0.152992 + 1.446884 0.015066 + 0.716815 -0.331234 + 0.247919 0.210690 + 0.066918 0.058630 + 0.021708 -0.003429 + + 1 3 4s 11.478000 -0.246880 + 3.700759 0.023016 + 1.446884 -1.109374 + 0.716815 1.524652 + 0.247919 -0.227968 + 0.066918 -0.037343 + 0.021708 0.005696 + + 1 4 3px 11.478000 0.325290 + 3.700759 0.187466 + 1.446884 0.443300 + 0.716815 0.267738 + 0.247919 0.088285 + 0.066918 0.019092 + 0.021708 0.000629 + 1 4 3py 11.478000 0.325290 + 3.700759 0.187466 + 1.446884 0.443300 + 0.716815 0.267738 + 0.247919 0.088285 + 0.066918 0.019092 + 0.021708 0.000629 + 1 4 3pz 11.478000 0.325290 + 3.700759 0.187466 + 1.446884 0.443300 + 0.716815 0.267738 + 0.247919 0.088285 + 0.066918 0.019092 + 0.021708 0.000629 + + 1 5 4px 11.478000 -1.727188 + 3.700759 -0.598393 + 1.446884 -3.813128 + 0.716815 1.901151 + 0.247919 -0.262425 + 0.066918 0.006339 + 0.021708 0.007345 + 1 5 4py 11.478000 -1.727188 + 3.700759 -0.598393 + 1.446884 -3.813128 + 0.716815 1.901151 + 0.247919 -0.262425 + 0.066918 0.006339 + 0.021708 0.007345 + 1 5 4pz 11.478000 -1.727188 + 3.700759 -0.598393 + 1.446884 -3.813128 + 0.716815 1.901151 + 0.247919 -0.262425 + 0.066918 0.006339 + 0.021708 0.007345 + + Atomic covalent radius [Angstrom]: 0.320 + + Atomic van der Waals radius [Angstrom]: 1.090 + + GTH Potential information for GTH-PBE-q1 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 12.500000 + Electronic configuration (s p d ...): 1 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.200000 -4.178900 0.724463 + + 5. Atomic kind: Au Number of atoms: 768 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH-q11 + + Number of orbital shell sets: 1 + Number of orbital shells: 7 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 30 + Number of spherical basis functions: 25 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 2.950008 0.074626 + 1.563057 -0.007898 + 0.666664 -0.297688 + 0.251083 0.136809 + 0.081714 0.088198 + + 1 2 3s 2.950008 0.228793 + 1.563057 -0.295041 + 0.666664 0.955676 + 0.251083 -0.809517 + 0.081714 0.207484 + + 1 3 3px 2.950008 0.148824 + 1.563057 0.025430 + 0.666664 -0.123003 + 0.251083 0.033648 + 0.081714 0.059008 + 1 3 3py 2.950008 0.148824 + 1.563057 0.025430 + 0.666664 -0.123003 + 0.251083 0.033648 + 0.081714 0.059008 + 1 3 3pz 2.950008 0.148824 + 1.563057 0.025430 + 0.666664 -0.123003 + 0.251083 0.033648 + 0.081714 0.059008 + + 1 4 4px 2.950008 0.169603 + 1.563057 -0.791540 + 0.666664 0.759522 + 0.251083 -0.513201 + 0.081714 0.071875 + 1 4 4py 2.950008 0.169603 + 1.563057 -0.791540 + 0.666664 0.759522 + 0.251083 -0.513201 + 0.081714 0.071875 + 1 4 4pz 2.950008 0.169603 + 1.563057 -0.791540 + 0.666664 0.759522 + 0.251083 -0.513201 + 0.081714 0.071875 + + 1 5 4dx2 2.950008 -0.139595 + 1.563057 1.319655 + 0.666664 0.377081 + 0.251083 0.046872 + 0.081714 0.001393 + 1 5 4dxy 2.950008 -0.241786 + 1.563057 2.285709 + 0.666664 0.653124 + 0.251083 0.081185 + 0.081714 0.002412 + 1 5 4dxz 2.950008 -0.241786 + 1.563057 2.285709 + 0.666664 0.653124 + 0.251083 0.081185 + 0.081714 0.002412 + 1 5 4dy2 2.950008 -0.139595 + 1.563057 1.319655 + 0.666664 0.377081 + 0.251083 0.046872 + 0.081714 0.001393 + 1 5 4dyz 2.950008 -0.241786 + 1.563057 2.285709 + 0.666664 0.653124 + 0.251083 0.081185 + 0.081714 0.002412 + 1 5 4dz2 2.950008 -0.139595 + 1.563057 1.319655 + 0.666664 0.377081 + 0.251083 0.046872 + 0.081714 0.001393 + + 1 6 5dx2 2.950008 -0.047309 + 1.563057 -0.613535 + 0.666664 -0.083031 + 0.251083 -0.023136 + 0.081714 0.021870 + 1 6 5dxy 2.950008 -0.081942 + 1.563057 -1.062673 + 0.666664 -0.143813 + 0.251083 -0.040072 + 0.081714 0.037880 + 1 6 5dxz 2.950008 -0.081942 + 1.563057 -1.062673 + 0.666664 -0.143813 + 0.251083 -0.040072 + 0.081714 0.037880 + 1 6 5dy2 2.950008 -0.047309 + 1.563057 -0.613535 + 0.666664 -0.083031 + 0.251083 -0.023136 + 0.081714 0.021870 + 1 6 5dyz 2.950008 -0.081942 + 1.563057 -1.062673 + 0.666664 -0.143813 + 0.251083 -0.040072 + 0.081714 0.037880 + 1 6 5dz2 2.950008 -0.047309 + 1.563057 -0.613535 + 0.666664 -0.083031 + 0.251083 -0.023136 + 0.081714 0.021870 + + 1 7 5fx3 2.950008 -0.072925 + 1.563057 -0.623736 + 0.666664 -0.068759 + 0.251083 -0.019565 + 0.081714 0.005642 + 1 7 5fx2y 2.950008 -0.163065 + 1.563057 -1.394716 + 0.666664 -0.153751 + 0.251083 -0.043748 + 0.081714 0.012617 + 1 7 5fx2z 2.950008 -0.163065 + 1.563057 -1.394716 + 0.666664 -0.153751 + 0.251083 -0.043748 + 0.081714 0.012617 + 1 7 5fxy2 2.950008 -0.163065 + 1.563057 -1.394716 + 0.666664 -0.153751 + 0.251083 -0.043748 + 0.081714 0.012617 + 1 7 5fxyz 2.950008 -0.282436 + 1.563057 -2.415719 + 0.666664 -0.266304 + 0.251083 -0.075774 + 0.081714 0.021853 + 1 7 5fxz2 2.950008 -0.163065 + 1.563057 -1.394716 + 0.666664 -0.153751 + 0.251083 -0.043748 + 0.081714 0.012617 + 1 7 5fy3 2.950008 -0.072925 + 1.563057 -0.623736 + 0.666664 -0.068759 + 0.251083 -0.019565 + 0.081714 0.005642 + 1 7 5fy2z 2.950008 -0.163065 + 1.563057 -1.394716 + 0.666664 -0.153751 + 0.251083 -0.043748 + 0.081714 0.012617 + 1 7 5fyz2 2.950008 -0.163065 + 1.563057 -1.394716 + 0.666664 -0.153751 + 0.251083 -0.043748 + 0.081714 0.012617 + 1 7 5fz3 2.950008 -0.072925 + 1.563057 -0.623736 + 0.666664 -0.068759 + 0.251083 -0.019565 + 0.081714 0.005642 + + Atomic covalent radius [Angstrom]: 1.340 + + Atomic van der Waals radius [Angstrom]: 1.660 + + GTH Potential information for GTH-PBE-q11 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 1.436369 + Electronic configuration (s p d ...): 1 0 10 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.590000 10.517179 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.543847 5.786811 -2.250680 + -2.250680 2.905615 + 1 0.609173 4.284049 -4.071285 + -4.071285 4.817210 + 2 0.437309 -7.403281 3.010193 + 3.010193 -3.413238 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 5 + - Atoms: 1101 + - Shell sets: 1101 + - Shells: 7367 + - Primitive Cartesian functions: 6170 + - Cartesian basis functions: 27678 + - Spherical basis functions: 23617 + + Maximum angular momentum of- Orbital basis functions: 3 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 4 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom + + Atom Kind Element X Y Z Z(eff) Mass + 1 1 C 6 16.214321 15.848048 21.387197 4.0000 12.0107 + 2 1 C 6 14.794292 16.099789 21.392634 4.0000 12.0107 + 3 1 C 6 14.664175 17.537679 21.334061 4.0000 12.0107 + 4 2 N 7 15.892731 18.155178 21.316140 5.0000 14.0067 + 5 1 C 6 16.838522 17.154289 21.364167 4.0000 12.0107 + 6 1 C 6 20.629110 20.157224 21.388490 4.0000 12.0107 + 7 1 C 6 20.375940 18.739356 21.343599 4.0000 12.0107 + 8 1 C 6 18.938167 18.605336 21.341678 4.0000 12.0107 + 9 2 N 7 18.320326 19.836507 21.327961 5.0000 14.0067 + 10 1 C 6 19.319818 20.781166 21.357889 4.0000 12.0107 + 11 1 C 6 18.248729 17.344557 21.380901 4.0000 12.0107 + 12 1 C 6 16.324965 24.572169 21.472943 4.0000 12.0107 + 13 1 C 6 17.741150 24.323761 21.417841 4.0000 12.0107 + 14 1 C 6 17.875158 22.884037 21.387630 4.0000 12.0107 + 15 2 N 7 16.648246 22.264625 21.359192 5.0000 14.0067 + 16 1 C 6 15.703362 23.264801 21.398069 4.0000 12.0107 + 17 1 C 6 19.133639 22.193412 21.387871 4.0000 12.0107 + 18 1 C 6 11.914734 20.270164 21.314396 4.0000 12.0107 + 19 1 C 6 12.168153 21.687919 21.297775 4.0000 12.0107 + 20 1 C 6 13.605199 21.819555 21.332110 4.0000 12.0107 + 21 2 N 7 14.223521 20.588956 21.312274 5.0000 14.0067 + 22 1 C 6 13.222880 19.645215 21.300745 4.0000 12.0107 + 23 1 C 6 13.406647 18.233251 21.300771 4.0000 12.0107 + 24 1 C 6 14.293258 23.076623 21.382342 4.0000 12.0107 + 25 3 Zn 30 16.273382 20.204603 21.147298 12.0000 65.3800 + 26 1 C 6 20.303109 22.997409 21.439014 4.0000 12.0107 + 27 1 C 6 12.233873 17.433745 21.271101 4.0000 12.0107 + 28 1 C 6 19.053749 16.176615 21.465657 4.0000 12.0107 + 29 1 C 6 13.488067 24.246274 21.422442 4.0000 12.0107 + 30 1 C 6 20.159962 24.429686 21.423708 4.0000 12.0107 + 31 1 C 6 21.322949 25.186914 21.427993 4.0000 12.0107 + 32 1 C 6 22.571213 24.562707 21.462132 4.0000 12.0107 + 33 1 C 6 22.772651 23.209212 21.495273 4.0000 12.0107 + 34 1 C 6 21.609041 22.383056 21.482700 4.0000 12.0107 + 35 1 C 6 12.373336 16.001426 21.303666 4.0000 12.0107 + 36 1 C 6 11.207606 15.247367 21.251068 4.0000 12.0107 + 37 1 C 6 9.958296 15.876310 21.217108 4.0000 12.0107 + 38 1 C 6 9.759311 17.230091 21.281317 4.0000 12.0107 + 39 1 C 6 10.925972 18.051836 21.294193 4.0000 12.0107 + 40 1 C 6 20.485490 16.320163 21.446477 4.0000 12.0107 + 41 1 C 6 21.246392 15.159850 21.503616 4.0000 12.0107 + 42 1 C 6 20.625526 13.909631 21.565490 4.0000 12.0107 + 43 1 C 6 19.271420 13.706589 21.501780 4.0000 12.0107 + 44 1 C 6 18.443022 14.868409 21.463398 4.0000 12.0107 + 45 1 C 6 12.059883 24.105247 21.338544 4.0000 12.0107 + 46 1 C 6 11.300372 25.267386 21.353136 4.0000 12.0107 + 47 1 C 6 11.919307 26.511682 21.469958 4.0000 12.0107 + 48 1 C 6 13.271543 26.710460 21.552401 4.0000 12.0107 + 49 1 C 6 14.098171 25.549823 21.521360 4.0000 12.0107 + 50 1 C 6 8.396432 17.670855 21.398942 4.0000 12.0107 + 51 1 C 6 8.272972 19.081410 21.622784 4.0000 12.0107 + 52 1 C 6 9.387750 19.893338 21.654072 4.0000 12.0107 + 53 1 C 6 10.741422 19.454309 21.404672 4.0000 12.0107 + 54 1 C 6 13.601079 15.285828 21.464673 4.0000 12.0107 + 55 1 C 6 13.451460 13.885939 21.710658 4.0000 12.0107 + 56 1 C 6 12.236569 13.167839 21.654781 4.0000 12.0107 + 57 1 C 6 11.039821 13.846373 21.378525 4.0000 12.0107 + 58 1 C 6 18.924782 25.145096 21.350072 4.0000 12.0107 + 59 1 C 6 19.055397 26.557811 21.160146 4.0000 12.0107 + 60 1 C 6 20.275357 27.279398 21.167275 4.0000 12.0107 + 61 1 C 6 21.485638 26.591199 21.332170 4.0000 12.0107 + 62 1 C 6 24.140295 22.770025 21.519219 4.0000 12.0107 + 63 1 C 6 24.273712 21.352254 21.679851 4.0000 12.0107 + 64 1 C 6 23.161119 20.536050 21.714023 4.0000 12.0107 + 65 1 C 6 21.799106 20.976179 21.516789 4.0000 12.0107 + 66 1 C 6 23.567746 25.520901 21.396060 4.0000 12.0107 + 67 1 C 6 8.960306 14.919772 21.268627 4.0000 12.0107 + 68 1 C 6 17.037462 14.676825 21.353583 4.0000 12.0107 + 69 1 C 6 21.194422 17.552755 21.290424 4.0000 12.0107 + 70 1 C 6 15.504856 25.738148 21.607115 4.0000 12.0107 + 71 1 C 6 11.353207 22.871042 21.201895 4.0000 12.0107 + 72 1 C 6 9.553433 13.615724 21.346409 4.0000 12.0107 + 73 1 C 6 8.640211 12.570464 21.379917 4.0000 12.0107 + 74 1 C 6 7.240327 12.883897 21.355194 4.0000 12.0107 + 75 1 C 6 6.715338 14.179392 21.350934 4.0000 12.0107 + 76 1 C 6 7.606761 15.295686 21.324777 4.0000 12.0107 + 77 1 C 6 22.971924 26.824046 21.326229 4.0000 12.0107 + 78 1 C 6 23.883072 27.869219 21.240276 4.0000 12.0107 + 79 1 C 6 25.283383 27.555979 21.222523 4.0000 12.0107 + 80 1 C 6 25.811316 26.261918 21.286879 4.0000 12.0107 + 81 1 C 6 24.922043 25.147165 21.379378 4.0000 12.0107 + 82 1 C 6 25.183988 23.732363 21.442251 4.0000 12.0107 + 83 1 C 6 7.348757 16.709771 21.379620 4.0000 12.0107 + 84 1 C 6 22.595816 17.413154 21.034147 4.0000 12.0107 + 85 1 C 6 23.323896 16.189357 21.089800 4.0000 12.0107 + 86 1 C 6 22.649723 14.996316 21.368437 4.0000 12.0107 + 87 1 C 6 18.840912 12.340516 21.380958 4.0000 12.0107 + 88 1 C 6 17.428552 12.203570 21.180268 4.0000 12.0107 + 89 1 C 6 16.604051 13.314730 21.147810 4.0000 12.0107 + 90 1 C 6 13.707792 28.074673 21.645427 4.0000 12.0107 + 91 1 C 6 15.120643 28.203573 21.848277 4.0000 12.0107 + 92 1 C 6 15.938014 27.091618 21.866320 4.0000 12.0107 + 93 1 C 6 9.949397 23.010181 20.928081 4.0000 12.0107 + 94 1 C 6 9.217319 24.237195 20.996476 4.0000 12.0107 + 95 1 C 6 9.893938 25.434444 21.239281 4.0000 12.0107 + 96 1 C 6 10.959317 27.508980 21.445846 4.0000 12.0107 + 97 1 C 6 11.331980 28.862403 21.502789 4.0000 12.0107 + 98 1 C 6 12.743582 29.118732 21.599798 4.0000 12.0107 + 99 1 C 6 9.659901 26.922094 21.316109 4.0000 12.0107 + 100 1 C 6 22.887150 13.510331 21.393205 4.0000 12.0107 + 101 1 C 6 21.587438 12.914624 21.494479 4.0000 12.0107 + 102 1 C 6 21.219855 11.560754 21.417740 4.0000 12.0107 + 103 1 C 6 19.807872 11.298399 21.366575 4.0000 12.0107 + 104 1 C 6 23.934403 12.604171 21.286389 4.0000 12.0107 + 105 1 C 6 23.629017 11.203048 21.273017 4.0000 12.0107 + 106 1 C 6 22.337855 10.673676 21.320861 4.0000 12.0107 + 107 1 C 6 8.615832 27.838085 21.267035 4.0000 12.0107 + 108 1 C 6 8.928226 29.235811 21.334716 4.0000 12.0107 + 109 1 C 6 10.218826 29.756944 21.439450 4.0000 12.0107 + 110 4 H 1 7.292188 19.517822 21.815461 1.0000 1.0079 + 111 4 H 1 9.237854 20.925454 21.947899 1.0000 1.0079 + 112 4 H 1 14.318427 13.319425 22.027154 1.0000 1.0079 + 113 4 H 1 12.260311 12.097860 21.863248 1.0000 1.0079 + 114 4 H 1 18.168400 27.139407 20.942718 1.0000 1.0079 + 115 4 H 1 20.233710 28.359039 21.016421 1.0000 1.0079 + 116 4 H 1 25.261352 20.908115 21.810328 1.0000 1.0079 + 117 4 H 1 23.326175 19.492742 21.951031 1.0000 1.0079 + 118 4 H 1 8.943700 11.524029 21.417809 1.0000 1.0079 + 119 4 H 1 6.539884 12.048620 21.368958 1.0000 1.0079 + 120 4 H 1 5.634054 14.319643 21.366450 1.0000 1.0079 + 121 4 H 1 23.578327 28.914139 21.178848 1.0000 1.0079 + 122 4 H 1 25.982805 28.390593 21.165487 1.0000 1.0079 + 123 4 H 1 26.893023 26.123661 21.270319 1.0000 1.0079 + 124 4 H 1 26.217697 23.382462 21.453313 1.0000 1.0079 + 125 4 H 1 6.318295 17.060333 21.458318 1.0000 1.0079 + 126 4 H 1 23.177675 18.292220 20.785130 1.0000 1.0079 + 127 4 H 1 24.397893 16.226937 20.901007 1.0000 1.0079 + 128 4 H 1 16.993142 11.218257 21.005700 1.0000 1.0079 + 129 4 H 1 15.561172 13.143051 20.910871 1.0000 1.0079 + 130 4 H 1 15.557778 29.185843 22.032103 1.0000 1.0079 + 131 4 H 1 16.974099 27.246891 22.140372 1.0000 1.0079 + 132 4 H 1 9.358178 22.122977 20.738060 1.0000 1.0079 + 133 4 H 1 8.138989 24.191644 20.836252 1.0000 1.0079 + 134 4 H 1 13.093893 30.151251 21.652354 1.0000 1.0079 + 135 4 H 1 19.459863 10.268747 21.264314 1.0000 1.0079 + 136 4 H 1 24.976372 12.916662 21.206549 1.0000 1.0079 + 137 4 H 1 24.466578 10.508484 21.201484 1.0000 1.0079 + 138 4 H 1 22.197835 9.593588 21.269324 1.0000 1.0079 + 139 4 H 1 7.571942 27.535364 21.176427 1.0000 1.0079 + 140 4 H 1 8.094284 29.936648 21.287811 1.0000 1.0079 + 141 4 H 1 10.361171 30.837694 21.464226 1.0000 1.0079 + 142 5 Au 79 0.002590 -0.001216 18.163528 11.0000 196.9666 + 143 5 Au 79 1.470715 2.553535 18.165844 11.0000 196.9666 + 144 5 Au 79 -0.006135 5.103459 18.172129 11.0000 196.9666 + 145 5 Au 79 1.474384 7.655009 18.168683 11.0000 196.9666 + 146 5 Au 79 -0.008471 10.207045 18.166167 11.0000 196.9666 + 147 5 Au 79 1.471144 12.762891 18.171519 11.0000 196.9666 + 148 5 Au 79 -0.008486 15.314540 18.167927 11.0000 196.9666 + 149 5 Au 79 1.470339 17.872377 18.167852 11.0000 196.9666 + 150 5 Au 79 -0.007330 20.426595 18.173950 11.0000 196.9666 + 151 5 Au 79 1.472409 22.981240 18.169378 11.0000 196.9666 + 152 5 Au 79 0.002414 25.536286 18.167059 11.0000 196.9666 + 153 5 Au 79 1.472923 28.088288 18.163488 11.0000 196.9666 + 154 5 Au 79 0.006227 30.642424 18.167450 11.0000 196.9666 + 155 5 Au 79 1.472860 33.192578 18.165627 11.0000 196.9666 + 156 5 Au 79 0.008534 35.745038 18.165148 11.0000 196.9666 + 157 5 Au 79 1.469589 38.297977 18.160342 11.0000 196.9666 + 158 5 Au 79 2.948640 0.001527 18.160671 11.0000 196.9666 + 159 5 Au 79 4.422026 2.549564 18.160081 11.0000 196.9666 + 160 5 Au 79 2.936602 5.102604 18.161714 11.0000 196.9666 + 161 5 Au 79 4.419637 7.655080 18.165489 11.0000 196.9666 + 162 5 Au 79 2.933675 10.208802 18.170893 11.0000 196.9666 + 163 5 Au 79 4.409009 12.757435 18.167448 11.0000 196.9666 + 164 5 Au 79 2.929225 15.314389 18.180770 11.0000 196.9666 + 165 5 Au 79 4.408284 17.868025 18.187732 11.0000 196.9666 + 166 5 Au 79 2.933034 20.424499 18.176892 11.0000 196.9666 + 167 5 Au 79 4.405136 22.976675 18.183283 11.0000 196.9666 + 168 5 Au 79 2.943974 25.536025 18.172737 11.0000 196.9666 + 169 5 Au 79 4.417604 28.091506 18.177905 11.0000 196.9666 + 170 5 Au 79 2.953092 30.639225 18.166362 11.0000 196.9666 + 171 5 Au 79 4.421572 33.188299 18.164166 11.0000 196.9666 + 172 5 Au 79 2.951460 35.742876 18.166262 11.0000 196.9666 + 173 5 Au 79 4.417747 38.296797 18.162731 11.0000 196.9666 + 174 5 Au 79 5.902430 0.000606 18.160529 11.0000 196.9666 + 175 5 Au 79 7.368710 2.550992 18.161309 11.0000 196.9666 + 176 5 Au 79 5.886434 5.103432 18.159867 11.0000 196.9666 + 177 5 Au 79 7.368055 7.654748 18.167427 11.0000 196.9666 + 178 5 Au 79 5.882281 10.201326 18.172298 11.0000 196.9666 + 179 5 Au 79 7.349858 12.743425 18.159286 11.0000 196.9666 + 180 5 Au 79 5.864898 15.312806 18.148317 11.0000 196.9666 + 181 5 Au 79 7.338495 17.857133 18.171844 11.0000 196.9666 + 182 5 Au 79 5.872706 20.416917 18.192635 11.0000 196.9666 + 183 5 Au 79 7.324344 22.964726 18.125018 11.0000 196.9666 + 184 5 Au 79 5.880290 25.536819 18.170237 11.0000 196.9666 + 185 5 Au 79 7.353299 28.094229 18.133492 11.0000 196.9666 + 186 5 Au 79 5.905084 30.642102 18.174960 11.0000 196.9666 + 187 5 Au 79 7.367579 33.190619 18.174214 11.0000 196.9666 + 188 5 Au 79 5.899277 35.742290 18.163091 11.0000 196.9666 + 189 5 Au 79 7.364460 38.293994 18.164245 11.0000 196.9666 + 190 5 Au 79 8.848813 -0.001588 18.164742 11.0000 196.9666 + 191 5 Au 79 10.315064 2.553886 18.162448 11.0000 196.9666 + 192 5 Au 79 8.837627 5.105795 18.161076 11.0000 196.9666 + 193 5 Au 79 10.319051 7.658686 18.167782 11.0000 196.9666 + 194 5 Au 79 8.835603 10.200050 18.174308 11.0000 196.9666 + 195 5 Au 79 10.319807 12.746631 18.149308 11.0000 196.9666 + 196 5 Au 79 8.828314 15.300763 18.074110 11.0000 196.9666 + 197 5 Au 79 10.297621 17.867823 18.093878 11.0000 196.9666 + 198 5 Au 79 8.812809 20.409745 18.160197 11.0000 196.9666 + 199 5 Au 79 10.297403 22.982806 18.163593 11.0000 196.9666 + 200 5 Au 79 8.824265 25.550878 18.072872 11.0000 196.9666 + 201 5 Au 79 10.329480 28.094943 18.077041 11.0000 196.9666 + 202 5 Au 79 8.854598 30.645793 18.159473 11.0000 196.9666 + 203 5 Au 79 10.317404 33.192309 18.178081 11.0000 196.9666 + 204 5 Au 79 8.849062 35.743463 18.166464 11.0000 196.9666 + 205 5 Au 79 10.311362 38.295226 18.164769 11.0000 196.9666 + 206 5 Au 79 11.792972 -0.001580 18.162320 11.0000 196.9666 + 207 5 Au 79 13.263315 2.556587 18.158045 11.0000 196.9666 + 208 5 Au 79 11.787501 5.107071 18.161201 11.0000 196.9666 + 209 5 Au 79 13.269963 7.664901 18.167509 11.0000 196.9666 + 210 5 Au 79 11.787249 10.210118 18.188748 11.0000 196.9666 + 211 5 Au 79 13.267731 12.767086 18.197669 11.0000 196.9666 + 212 5 Au 79 11.789798 15.311429 18.107627 11.0000 196.9666 + 213 5 Au 79 13.270696 17.898261 18.109161 11.0000 196.9666 + 214 5 Au 79 11.782015 20.428979 18.126019 11.0000 196.9666 + 215 5 Au 79 13.285856 23.006598 18.096088 11.0000 196.9666 + 216 5 Au 79 11.821010 25.556707 18.096549 11.0000 196.9666 + 217 5 Au 79 13.284054 28.109680 18.171476 11.0000 196.9666 + 218 5 Au 79 11.806803 30.648297 18.171511 11.0000 196.9666 + 219 5 Au 79 13.268265 33.190182 18.177322 11.0000 196.9666 + 220 5 Au 79 11.799780 35.743174 18.164086 11.0000 196.9666 + 221 5 Au 79 13.260060 38.297964 18.159377 11.0000 196.9666 + 222 5 Au 79 14.739893 0.003308 18.154016 11.0000 196.9666 + 223 5 Au 79 16.216340 2.555193 18.155124 11.0000 196.9666 + 224 5 Au 79 14.731390 5.109335 18.157357 11.0000 196.9666 + 225 5 Au 79 16.217410 7.663954 18.169801 11.0000 196.9666 + 226 5 Au 79 14.729466 10.217337 18.182048 11.0000 196.9666 + 227 5 Au 79 16.205887 12.774061 18.133044 11.0000 196.9666 + 228 5 Au 79 14.726014 15.345223 18.149088 11.0000 196.9666 + 229 5 Au 79 16.221802 17.921709 18.155796 11.0000 196.9666 + 230 5 Au 79 14.756345 20.453359 18.185996 11.0000 196.9666 + 231 5 Au 79 16.221178 22.989848 18.142128 11.0000 196.9666 + 232 5 Au 79 14.759603 25.562568 18.170285 11.0000 196.9666 + 233 5 Au 79 16.228180 28.097410 18.214492 11.0000 196.9666 + 234 5 Au 79 14.754781 30.642437 18.193462 11.0000 196.9666 + 235 5 Au 79 16.217539 33.188164 18.166459 11.0000 196.9666 + 236 5 Au 79 14.744070 35.742666 18.161052 11.0000 196.9666 + 237 5 Au 79 16.209731 38.299024 18.156508 11.0000 196.9666 + 238 5 Au 79 17.695606 0.004749 18.153767 11.0000 196.9666 + 239 5 Au 79 19.164142 2.555831 18.157875 11.0000 196.9666 + 240 5 Au 79 17.681627 5.111288 18.159170 11.0000 196.9666 + 241 5 Au 79 19.165869 7.660921 18.176854 11.0000 196.9666 + 242 5 Au 79 17.679490 10.205082 18.134304 11.0000 196.9666 + 243 5 Au 79 19.160504 12.773364 18.089515 11.0000 196.9666 + 244 5 Au 79 17.668335 15.349192 18.112009 11.0000 196.9666 + 245 5 Au 79 19.164679 17.886112 18.123729 11.0000 196.9666 + 246 5 Au 79 17.685505 20.444069 18.198098 11.0000 196.9666 + 247 5 Au 79 19.176599 22.969820 18.121258 11.0000 196.9666 + 248 5 Au 79 17.693278 25.531432 18.125129 11.0000 196.9666 + 249 5 Au 79 19.165033 28.086646 18.120026 11.0000 196.9666 + 250 5 Au 79 17.703778 30.637229 18.185228 11.0000 196.9666 + 251 5 Au 79 19.162432 33.189562 18.164172 11.0000 196.9666 + 252 5 Au 79 17.693414 35.744418 18.156075 11.0000 196.9666 + 253 5 Au 79 19.158167 38.297844 18.160487 11.0000 196.9666 + 254 5 Au 79 20.643850 0.002797 18.162126 11.0000 196.9666 + 255 5 Au 79 22.111563 2.557312 18.163504 11.0000 196.9666 + 256 5 Au 79 20.631999 5.109193 18.164463 11.0000 196.9666 + 257 5 Au 79 22.112539 7.659897 18.168181 11.0000 196.9666 + 258 5 Au 79 20.622602 10.210737 18.133228 11.0000 196.9666 + 259 5 Au 79 22.103355 12.783588 18.085054 11.0000 196.9666 + 260 5 Au 79 20.609625 15.320859 18.108438 11.0000 196.9666 + 261 5 Au 79 22.132454 17.866537 18.143089 11.0000 196.9666 + 262 5 Au 79 20.660872 20.427619 18.153970 11.0000 196.9666 + 263 5 Au 79 22.146989 22.966208 18.143632 11.0000 196.9666 + 264 5 Au 79 20.657967 25.511990 18.066362 11.0000 196.9666 + 265 5 Au 79 22.124055 28.095984 18.101691 11.0000 196.9666 + 266 5 Au 79 20.651530 30.639179 18.169431 11.0000 196.9666 + 267 5 Au 79 22.111042 33.193880 18.164190 11.0000 196.9666 + 268 5 Au 79 20.643366 35.747987 18.158278 11.0000 196.9666 + 269 5 Au 79 22.105692 38.299129 18.163252 11.0000 196.9666 + 270 5 Au 79 23.588555 0.001625 18.163816 11.0000 196.9666 + 271 5 Au 79 25.059245 2.557328 18.162646 11.0000 196.9666 + 272 5 Au 79 23.583264 5.109699 18.167271 11.0000 196.9666 + 273 5 Au 79 25.062040 7.664911 18.172344 11.0000 196.9666 + 274 5 Au 79 23.574787 10.216033 18.149260 11.0000 196.9666 + 275 5 Au 79 25.074227 12.772169 18.142050 11.0000 196.9666 + 276 5 Au 79 23.597066 15.316482 18.104535 11.0000 196.9666 + 277 5 Au 79 25.106941 17.890472 18.144035 11.0000 196.9666 + 278 5 Au 79 23.616734 20.422091 18.195753 11.0000 196.9666 + 279 5 Au 79 25.098422 22.986327 18.199692 11.0000 196.9666 + 280 5 Au 79 23.597294 25.522581 18.089371 11.0000 196.9666 + 281 5 Au 79 25.079737 28.093824 18.142030 11.0000 196.9666 + 282 5 Au 79 23.598058 30.645050 18.170922 11.0000 196.9666 + 283 5 Au 79 25.062091 33.193955 18.170534 11.0000 196.9666 + 284 5 Au 79 23.594458 35.746246 18.159240 11.0000 196.9666 + 285 5 Au 79 25.055180 38.300164 18.161144 11.0000 196.9666 + 286 5 Au 79 26.534672 0.003480 18.162459 11.0000 196.9666 + 287 5 Au 79 28.007438 2.554056 18.162648 11.0000 196.9666 + 288 5 Au 79 26.525129 5.109889 18.164690 11.0000 196.9666 + 289 5 Au 79 28.007719 7.664315 18.169258 11.0000 196.9666 + 290 5 Au 79 26.524485 10.217797 18.172391 11.0000 196.9666 + 291 5 Au 79 28.010687 12.765756 18.183355 11.0000 196.9666 + 292 5 Au 79 26.541115 15.324415 18.178156 11.0000 196.9666 + 293 5 Au 79 28.031476 17.878288 18.189953 11.0000 196.9666 + 294 5 Au 79 26.551236 20.438042 18.201620 11.0000 196.9666 + 295 5 Au 79 28.028263 22.987159 18.194756 11.0000 196.9666 + 296 5 Au 79 26.558414 25.541021 18.149772 11.0000 196.9666 + 297 5 Au 79 28.028542 28.099181 18.164369 11.0000 196.9666 + 298 5 Au 79 26.546839 30.644474 18.170158 11.0000 196.9666 + 299 5 Au 79 28.010695 33.193638 18.170151 11.0000 196.9666 + 300 5 Au 79 26.539017 35.745302 18.165589 11.0000 196.9666 + 301 5 Au 79 28.004206 38.300676 18.163703 11.0000 196.9666 + 302 5 Au 79 29.487746 0.003233 18.160198 11.0000 196.9666 + 303 5 Au 79 30.953479 2.554173 18.162480 11.0000 196.9666 + 304 5 Au 79 29.471849 5.107456 18.166272 11.0000 196.9666 + 305 5 Au 79 30.953076 7.657281 18.167256 11.0000 196.9666 + 306 5 Au 79 29.473837 10.214538 18.169928 11.0000 196.9666 + 307 5 Au 79 30.954500 12.763681 18.169094 11.0000 196.9666 + 308 5 Au 79 29.479049 15.319113 18.176541 11.0000 196.9666 + 309 5 Au 79 30.960255 17.870914 18.169112 11.0000 196.9666 + 310 5 Au 79 29.487998 20.432820 18.177553 11.0000 196.9666 + 311 5 Au 79 30.962027 22.984828 18.168060 11.0000 196.9666 + 312 5 Au 79 29.492358 25.541989 18.182169 11.0000 196.9666 + 313 5 Au 79 30.959979 28.091361 18.170511 11.0000 196.9666 + 314 5 Au 79 29.498142 30.647349 18.174769 11.0000 196.9666 + 315 5 Au 79 30.954465 33.196524 18.169836 11.0000 196.9666 + 316 5 Au 79 29.486033 35.746746 18.164109 11.0000 196.9666 + 317 5 Au 79 30.950856 38.296244 18.164750 11.0000 196.9666 + 318 5 Au 79 32.433820 0.001532 18.161847 11.0000 196.9666 + 319 5 Au 79 33.901811 2.554540 18.169745 11.0000 196.9666 + 320 5 Au 79 32.420562 5.104357 18.169439 11.0000 196.9666 + 321 5 Au 79 33.901563 7.653475 18.170253 11.0000 196.9666 + 322 5 Au 79 32.420822 10.206766 18.166643 11.0000 196.9666 + 323 5 Au 79 33.900251 12.761175 18.167027 11.0000 196.9666 + 324 5 Au 79 32.425661 15.315543 18.168100 11.0000 196.9666 + 325 5 Au 79 33.900796 17.872499 18.170710 11.0000 196.9666 + 326 5 Au 79 32.429924 20.427979 18.169658 11.0000 196.9666 + 327 5 Au 79 33.907200 22.984539 18.173117 11.0000 196.9666 + 328 5 Au 79 32.435067 25.537153 18.170153 11.0000 196.9666 + 329 5 Au 79 33.902803 28.090901 18.166544 11.0000 196.9666 + 330 5 Au 79 32.439344 30.644623 18.169524 11.0000 196.9666 + 331 5 Au 79 33.900360 33.195779 18.169135 11.0000 196.9666 + 332 5 Au 79 32.435486 35.747520 18.167769 11.0000 196.9666 + 333 5 Au 79 33.896255 38.296160 18.164093 11.0000 196.9666 + 334 5 Au 79 -0.002053 1.712739 15.689043 11.0000 196.9666 + 335 5 Au 79 1.472906 4.266582 15.687750 11.0000 196.9666 + 336 5 Au 79 -0.016433 6.815426 15.690390 11.0000 196.9666 + 337 5 Au 79 1.479069 9.368995 15.688864 11.0000 196.9666 + 338 5 Au 79 -0.015420 11.921416 15.690350 11.0000 196.9666 + 339 5 Au 79 1.470907 14.475226 15.689770 11.0000 196.9666 + 340 5 Au 79 -0.009235 17.027206 15.689263 11.0000 196.9666 + 341 5 Au 79 1.473706 19.585653 15.690956 11.0000 196.9666 + 342 5 Au 79 -0.016271 22.135741 15.692141 11.0000 196.9666 + 343 5 Au 79 1.467663 24.692834 15.689766 11.0000 196.9666 + 344 5 Au 79 0.013225 27.242400 15.686876 11.0000 196.9666 + 345 5 Au 79 1.458887 29.799432 15.688668 11.0000 196.9666 + 346 5 Au 79 0.005867 32.348475 15.689080 11.0000 196.9666 + 347 5 Au 79 1.462523 34.902285 15.687017 11.0000 196.9666 + 348 5 Au 79 0.014853 37.454031 15.688084 11.0000 196.9666 + 349 5 Au 79 1.461026 40.008572 15.686471 11.0000 196.9666 + 350 5 Au 79 2.948548 1.714294 15.686376 11.0000 196.9666 + 351 5 Au 79 4.427880 4.265142 15.686416 11.0000 196.9666 + 352 5 Au 79 2.931803 6.815159 15.688674 11.0000 196.9666 + 353 5 Au 79 4.422618 9.368890 15.689365 11.0000 196.9666 + 354 5 Au 79 2.930345 11.921628 15.687083 11.0000 196.9666 + 355 5 Au 79 4.413046 14.474329 15.687027 11.0000 196.9666 + 356 5 Au 79 2.932735 17.029840 15.692358 11.0000 196.9666 + 357 5 Au 79 4.414628 19.580667 15.695014 11.0000 196.9666 + 358 5 Au 79 2.930868 22.138208 15.692406 11.0000 196.9666 + 359 5 Au 79 4.413656 24.688707 15.690621 11.0000 196.9666 + 360 5 Au 79 2.956454 27.245515 15.690196 11.0000 196.9666 + 361 5 Au 79 4.400515 29.798109 15.690840 11.0000 196.9666 + 362 5 Au 79 2.956850 32.353034 15.687555 11.0000 196.9666 + 363 5 Au 79 4.413345 34.904624 15.688258 11.0000 196.9666 + 364 5 Au 79 2.961231 37.454912 15.687278 11.0000 196.9666 + 365 5 Au 79 4.402108 40.009185 15.687157 11.0000 196.9666 + 366 5 Au 79 5.899103 1.711718 15.684698 11.0000 196.9666 + 367 5 Au 79 7.383790 4.265104 15.687057 11.0000 196.9666 + 368 5 Au 79 5.881567 6.820781 15.687819 11.0000 196.9666 + 369 5 Au 79 7.375240 9.370718 15.688274 11.0000 196.9666 + 370 5 Au 79 5.875831 11.917316 15.689747 11.0000 196.9666 + 371 5 Au 79 7.361864 14.463770 15.680783 11.0000 196.9666 + 372 5 Au 79 5.874525 17.032046 15.689860 11.0000 196.9666 + 373 5 Au 79 7.361778 19.582330 15.695739 11.0000 196.9666 + 374 5 Au 79 5.868041 22.127590 15.679004 11.0000 196.9666 + 375 5 Au 79 7.359981 24.681961 15.671837 11.0000 196.9666 + 376 5 Au 79 5.892036 27.244983 15.683700 11.0000 196.9666 + 377 5 Au 79 7.351838 29.803435 15.686374 11.0000 196.9666 + 378 5 Au 79 5.905698 32.353800 15.689179 11.0000 196.9666 + 379 5 Au 79 7.364699 34.905123 15.689257 11.0000 196.9666 + 380 5 Au 79 5.908090 37.457160 15.687251 11.0000 196.9666 + 381 5 Au 79 7.351425 40.009701 15.688065 11.0000 196.9666 + 382 5 Au 79 8.841080 1.711345 15.687755 11.0000 196.9666 + 383 5 Au 79 10.325187 4.269277 15.686406 11.0000 196.9666 + 384 5 Au 79 8.823583 6.823819 15.688130 11.0000 196.9666 + 385 5 Au 79 10.328999 9.373810 15.690862 11.0000 196.9666 + 386 5 Au 79 8.821491 11.919340 15.693706 11.0000 196.9666 + 387 5 Au 79 10.327489 14.469117 15.670283 11.0000 196.9666 + 388 5 Au 79 8.809219 17.033244 15.672098 11.0000 196.9666 + 389 5 Au 79 10.321148 19.587886 15.678272 11.0000 196.9666 + 390 5 Au 79 8.819437 22.132353 15.690387 11.0000 196.9666 + 391 5 Au 79 10.321535 24.685175 15.683980 11.0000 196.9666 + 392 5 Au 79 8.843695 27.250876 15.659594 11.0000 196.9666 + 393 5 Au 79 10.309492 29.815515 15.678051 11.0000 196.9666 + 394 5 Au 79 8.847794 32.357275 15.690474 11.0000 196.9666 + 395 5 Au 79 10.311343 34.908103 15.689588 11.0000 196.9666 + 396 5 Au 79 8.849889 37.457925 15.686607 11.0000 196.9666 + 397 5 Au 79 10.306066 40.006108 15.686378 11.0000 196.9666 + 398 5 Au 79 11.789678 1.712534 15.687294 11.0000 196.9666 + 399 5 Au 79 13.266122 4.267984 15.684798 11.0000 196.9666 + 400 5 Au 79 11.774033 6.819888 15.688759 11.0000 196.9666 + 401 5 Au 79 13.267526 9.374045 15.691404 11.0000 196.9666 + 402 5 Au 79 11.780051 11.919569 15.694886 11.0000 196.9666 + 403 5 Au 79 13.275971 14.470103 15.688303 11.0000 196.9666 + 404 5 Au 79 11.784761 17.030763 15.672842 11.0000 196.9666 + 405 5 Au 79 13.277454 19.602556 15.687929 11.0000 196.9666 + 406 5 Au 79 11.760910 22.147329 15.700494 11.0000 196.9666 + 407 5 Au 79 13.278095 24.704345 15.669880 11.0000 196.9666 + 408 5 Au 79 11.821340 27.255190 15.667551 11.0000 196.9666 + 409 5 Au 79 13.256913 29.811481 15.691733 11.0000 196.9666 + 410 5 Au 79 11.800298 32.356566 15.692059 11.0000 196.9666 + 411 5 Au 79 13.254902 34.903389 15.687481 11.0000 196.9666 + 412 5 Au 79 11.805315 37.456307 15.688087 11.0000 196.9666 + 413 5 Au 79 13.251518 40.008692 15.684569 11.0000 196.9666 + 414 5 Au 79 14.742669 1.714732 15.684140 11.0000 196.9666 + 415 5 Au 79 16.222877 4.267367 15.685318 11.0000 196.9666 + 416 5 Au 79 14.722098 6.817990 15.690371 11.0000 196.9666 + 417 5 Au 79 16.206775 9.367625 15.684768 11.0000 196.9666 + 418 5 Au 79 14.721560 11.922936 15.697048 11.0000 196.9666 + 419 5 Au 79 16.216433 14.479867 15.683694 11.0000 196.9666 + 420 5 Au 79 14.738021 17.038876 15.685303 11.0000 196.9666 + 421 5 Au 79 16.223611 19.596633 15.690303 11.0000 196.9666 + 422 5 Au 79 14.734601 22.136088 15.675910 11.0000 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472 5 Au 79 23.618515 27.242614 15.673130 11.0000 196.9666 + 473 5 Au 79 25.052170 29.804668 15.688375 11.0000 196.9666 + 474 5 Au 79 23.598163 32.353477 15.688642 11.0000 196.9666 + 475 5 Au 79 25.052810 34.905567 15.686468 11.0000 196.9666 + 476 5 Au 79 23.602445 37.458307 15.687348 11.0000 196.9666 + 477 5 Au 79 25.048909 40.010755 15.686600 11.0000 196.9666 + 478 5 Au 79 26.538715 1.713885 15.686260 11.0000 196.9666 + 479 5 Au 79 28.016019 4.266502 15.687287 11.0000 196.9666 + 480 5 Au 79 26.522025 6.816615 15.689923 11.0000 196.9666 + 481 5 Au 79 28.019297 9.368110 15.688658 11.0000 196.9666 + 482 5 Au 79 26.538987 11.922807 15.686308 11.0000 196.9666 + 483 5 Au 79 28.028913 14.476649 15.690698 11.0000 196.9666 + 484 5 Au 79 26.546377 17.031738 15.686748 11.0000 196.9666 + 485 5 Au 79 28.020291 19.587339 15.695436 11.0000 196.9666 + 486 5 Au 79 26.543037 22.141182 15.704354 11.0000 196.9666 + 487 5 Au 79 28.029328 24.691812 15.690748 11.0000 196.9666 + 488 5 Au 79 26.558596 27.248748 15.687817 11.0000 196.9666 + 489 5 Au 79 27.993834 29.803235 15.689086 11.0000 196.9666 + 490 5 Au 79 26.547334 32.358182 15.688722 11.0000 196.9666 + 491 5 Au 79 28.004279 34.904172 15.688488 11.0000 196.9666 + 492 5 Au 79 26.550292 37.455752 15.688209 11.0000 196.9666 + 493 5 Au 79 27.989074 40.008802 15.686789 11.0000 196.9666 + 494 5 Au 79 29.486949 1.713517 15.685689 11.0000 196.9666 + 495 5 Au 79 30.970824 4.264741 15.689011 11.0000 196.9666 + 496 5 Au 79 29.469961 6.818058 15.689336 11.0000 196.9666 + 497 5 Au 79 30.964483 9.370747 15.689501 11.0000 196.9666 + 498 5 Au 79 29.476528 11.923662 15.690969 11.0000 196.9666 + 499 5 Au 79 30.970727 14.478434 15.691752 11.0000 196.9666 + 500 5 Au 79 29.481084 17.033648 15.692271 11.0000 196.9666 + 501 5 Au 79 30.967794 19.582740 15.692865 11.0000 196.9666 + 502 5 Au 79 29.483136 22.138324 15.690140 11.0000 196.9666 + 503 5 Au 79 30.970085 24.689360 15.690210 11.0000 196.9666 + 504 5 Au 79 29.497676 27.246197 15.687295 11.0000 196.9666 + 505 5 Au 79 30.941872 29.796833 15.689978 11.0000 196.9666 + 506 5 Au 79 29.494578 32.352385 15.690130 11.0000 196.9666 + 507 5 Au 79 30.953417 34.902488 15.688548 11.0000 196.9666 + 508 5 Au 79 29.495273 37.457003 15.687347 11.0000 196.9666 + 509 5 Au 79 30.938162 40.009435 15.688047 11.0000 196.9666 + 510 5 Au 79 32.428100 1.712715 15.689862 11.0000 196.9666 + 511 5 Au 79 33.909673 4.268775 15.689598 11.0000 196.9666 + 512 5 Au 79 32.409955 6.820455 15.689922 11.0000 196.9666 + 513 5 Au 79 33.914480 9.366842 15.689146 11.0000 196.9666 + 514 5 Au 79 32.413956 11.921865 15.689469 11.0000 196.9666 + 515 5 Au 79 33.911440 14.477700 15.687861 11.0000 196.9666 + 516 5 Au 79 32.416768 17.030834 15.689551 11.0000 196.9666 + 517 5 Au 79 33.912448 19.579307 15.687437 11.0000 196.9666 + 518 5 Au 79 32.417750 22.135269 15.690323 11.0000 196.9666 + 519 5 Au 79 33.906671 24.690649 15.687486 11.0000 196.9666 + 520 5 Au 79 32.435398 27.242774 15.688401 11.0000 196.9666 + 521 5 Au 79 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196.9666 + 538 5 Au 79 0.000000 34.040559 13.272221 11.0000 196.9666 + 539 5 Au 79 1.473999 31.487517 13.272221 11.0000 196.9666 + 540 5 Au 79 0.000000 39.146643 13.272221 11.0000 196.9666 + 541 5 Au 79 1.473999 36.593601 13.272221 11.0000 196.9666 + 542 5 Au 79 2.947999 3.404056 13.272221 11.0000 196.9666 + 543 5 Au 79 4.421998 0.851014 13.272221 11.0000 196.9666 + 544 5 Au 79 2.947999 8.510140 13.272221 11.0000 196.9666 + 545 5 Au 79 4.421998 5.957098 13.272221 11.0000 196.9666 + 546 5 Au 79 2.947999 13.616224 13.272221 11.0000 196.9666 + 547 5 Au 79 4.421998 11.063182 13.272221 11.0000 196.9666 + 548 5 Au 79 2.947999 18.722307 13.272221 11.0000 196.9666 + 549 5 Au 79 4.421998 16.169265 13.272221 11.0000 196.9666 + 550 5 Au 79 2.947999 23.828391 13.272221 11.0000 196.9666 + 551 5 Au 79 4.421998 21.275349 13.272221 11.0000 196.9666 + 552 5 Au 79 2.947999 28.934475 13.272221 11.0000 196.9666 + 553 5 Au 79 4.421998 26.381433 13.272221 11.0000 196.9666 + 554 5 Au 79 2.947999 34.040559 13.272221 11.0000 196.9666 + 555 5 Au 79 4.421998 31.487517 13.272221 11.0000 196.9666 + 556 5 Au 79 2.947999 39.146643 13.272221 11.0000 196.9666 + 557 5 Au 79 4.421998 36.593601 13.272221 11.0000 196.9666 + 558 5 Au 79 5.895998 3.404056 13.272221 11.0000 196.9666 + 559 5 Au 79 7.369997 0.851014 13.272221 11.0000 196.9666 + 560 5 Au 79 5.895998 8.510140 13.272221 11.0000 196.9666 + 561 5 Au 79 7.369997 5.957098 13.272221 11.0000 196.9666 + 562 5 Au 79 5.895998 13.616224 13.272221 11.0000 196.9666 + 563 5 Au 79 7.369997 11.063182 13.272221 11.0000 196.9666 + 564 5 Au 79 5.895998 18.722307 13.272221 11.0000 196.9666 + 565 5 Au 79 7.369997 16.169265 13.272221 11.0000 196.9666 + 566 5 Au 79 5.895998 23.828391 13.272221 11.0000 196.9666 + 567 5 Au 79 7.369997 21.275349 13.272221 11.0000 196.9666 + 568 5 Au 79 5.895998 28.934475 13.272221 11.0000 196.9666 + 569 5 Au 79 7.369997 26.381433 13.272221 11.0000 196.9666 + 570 5 Au 79 5.895998 34.040559 13.272221 11.0000 196.9666 + 571 5 Au 79 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196.9666 + 588 5 Au 79 8.843997 39.146643 13.272221 11.0000 196.9666 + 589 5 Au 79 10.317996 36.593601 13.272221 11.0000 196.9666 + 590 5 Au 79 11.791996 3.404056 13.272221 11.0000 196.9666 + 591 5 Au 79 13.265995 0.851014 13.272221 11.0000 196.9666 + 592 5 Au 79 11.791996 8.510140 13.272221 11.0000 196.9666 + 593 5 Au 79 13.265995 5.957098 13.272221 11.0000 196.9666 + 594 5 Au 79 11.791996 13.616224 13.272221 11.0000 196.9666 + 595 5 Au 79 13.265995 11.063182 13.272221 11.0000 196.9666 + 596 5 Au 79 11.791996 18.722307 13.272221 11.0000 196.9666 + 597 5 Au 79 13.265995 16.169265 13.272221 11.0000 196.9666 + 598 5 Au 79 11.791996 23.828391 13.272221 11.0000 196.9666 + 599 5 Au 79 13.265995 21.275349 13.272221 11.0000 196.9666 + 600 5 Au 79 11.791996 28.934475 13.272221 11.0000 196.9666 + 601 5 Au 79 13.265995 26.381433 13.272221 11.0000 196.9666 + 602 5 Au 79 11.791996 34.040559 13.272221 11.0000 196.9666 + 603 5 Au 79 13.265995 31.487517 13.272221 11.0000 196.9666 + 604 5 Au 79 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13.272221 11.0000 196.9666 + 621 5 Au 79 16.213994 36.593601 13.272221 11.0000 196.9666 + 622 5 Au 79 17.687993 3.404056 13.272221 11.0000 196.9666 + 623 5 Au 79 19.161993 0.851014 13.272221 11.0000 196.9666 + 624 5 Au 79 17.687993 8.510140 13.272221 11.0000 196.9666 + 625 5 Au 79 19.161993 5.957098 13.272221 11.0000 196.9666 + 626 5 Au 79 17.687993 13.616224 13.272221 11.0000 196.9666 + 627 5 Au 79 19.161993 11.063182 13.272221 11.0000 196.9666 + 628 5 Au 79 17.687993 18.722307 13.272221 11.0000 196.9666 + 629 5 Au 79 19.161993 16.169265 13.272221 11.0000 196.9666 + 630 5 Au 79 17.687993 23.828391 13.272221 11.0000 196.9666 + 631 5 Au 79 19.161993 21.275349 13.272221 11.0000 196.9666 + 632 5 Au 79 17.687993 28.934475 13.272221 11.0000 196.9666 + 633 5 Au 79 19.161993 26.381433 13.272221 11.0000 196.9666 + 634 5 Au 79 17.687993 34.040559 13.272221 11.0000 196.9666 + 635 5 Au 79 19.161993 31.487517 13.272221 11.0000 196.9666 + 636 5 Au 79 17.687993 39.146643 13.272221 11.0000 196.9666 + 637 5 Au 79 19.161993 36.593601 13.272221 11.0000 196.9666 + 638 5 Au 79 20.635992 3.404056 13.272221 11.0000 196.9666 + 639 5 Au 79 22.109992 0.851014 13.272221 11.0000 196.9666 + 640 5 Au 79 20.635992 8.510140 13.272221 11.0000 196.9666 + 641 5 Au 79 22.109992 5.957098 13.272221 11.0000 196.9666 + 642 5 Au 79 20.635992 13.616224 13.272221 11.0000 196.9666 + 643 5 Au 79 22.109992 11.063182 13.272221 11.0000 196.9666 + 644 5 Au 79 20.635992 18.722307 13.272221 11.0000 196.9666 + 645 5 Au 79 22.109992 16.169265 13.272221 11.0000 196.9666 + 646 5 Au 79 20.635992 23.828391 13.272221 11.0000 196.9666 + 647 5 Au 79 22.109992 21.275349 13.272221 11.0000 196.9666 + 648 5 Au 79 20.635992 28.934475 13.272221 11.0000 196.9666 + 649 5 Au 79 22.109992 26.381433 13.272221 11.0000 196.9666 + 650 5 Au 79 20.635992 34.040559 13.272221 11.0000 196.9666 + 651 5 Au 79 22.109992 31.487517 13.272221 11.0000 196.9666 + 652 5 Au 79 20.635992 39.146643 13.272221 11.0000 196.9666 + 653 5 Au 79 22.109992 36.593601 13.272221 11.0000 196.9666 + 654 5 Au 79 23.583991 3.404056 13.272221 11.0000 196.9666 + 655 5 Au 79 25.057990 0.851014 13.272221 11.0000 196.9666 + 656 5 Au 79 23.583991 8.510140 13.272221 11.0000 196.9666 + 657 5 Au 79 25.057990 5.957098 13.272221 11.0000 196.9666 + 658 5 Au 79 23.583991 13.616224 13.272221 11.0000 196.9666 + 659 5 Au 79 25.057990 11.063182 13.272221 11.0000 196.9666 + 660 5 Au 79 23.583991 18.722307 13.272221 11.0000 196.9666 + 661 5 Au 79 25.057990 16.169265 13.272221 11.0000 196.9666 + 662 5 Au 79 23.583991 23.828391 13.272221 11.0000 196.9666 + 663 5 Au 79 25.057990 21.275349 13.272221 11.0000 196.9666 + 664 5 Au 79 23.583991 28.934475 13.272221 11.0000 196.9666 + 665 5 Au 79 25.057990 26.381433 13.272221 11.0000 196.9666 + 666 5 Au 79 23.583991 34.040559 13.272221 11.0000 196.9666 + 667 5 Au 79 25.057990 31.487517 13.272221 11.0000 196.9666 + 668 5 Au 79 23.583991 39.146643 13.272221 11.0000 196.9666 + 669 5 Au 79 25.057990 36.593601 13.272221 11.0000 196.9666 + 670 5 Au 79 26.531990 3.404056 13.272221 11.0000 196.9666 + 671 5 Au 79 28.005989 0.851014 13.272221 11.0000 196.9666 + 672 5 Au 79 26.531990 8.510140 13.272221 11.0000 196.9666 + 673 5 Au 79 28.005989 5.957098 13.272221 11.0000 196.9666 + 674 5 Au 79 26.531990 13.616224 13.272221 11.0000 196.9666 + 675 5 Au 79 28.005989 11.063182 13.272221 11.0000 196.9666 + 676 5 Au 79 26.531990 18.722307 13.272221 11.0000 196.9666 + 677 5 Au 79 28.005989 16.169265 13.272221 11.0000 196.9666 + 678 5 Au 79 26.531990 23.828391 13.272221 11.0000 196.9666 + 679 5 Au 79 28.005989 21.275349 13.272221 11.0000 196.9666 + 680 5 Au 79 26.531990 28.934475 13.272221 11.0000 196.9666 + 681 5 Au 79 28.005989 26.381433 13.272221 11.0000 196.9666 + 682 5 Au 79 26.531990 34.040559 13.272221 11.0000 196.9666 + 683 5 Au 79 28.005989 31.487517 13.272221 11.0000 196.9666 + 684 5 Au 79 26.531990 39.146643 13.272221 11.0000 196.9666 + 685 5 Au 79 28.005989 36.593601 13.272221 11.0000 196.9666 + 686 5 Au 79 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79 1.473999 2.553042 10.865190 11.0000 196.9666 + 720 5 Au 79 0.000000 5.106084 10.865190 11.0000 196.9666 + 721 5 Au 79 1.473999 7.659126 10.865190 11.0000 196.9666 + 722 5 Au 79 0.000000 10.212168 10.865190 11.0000 196.9666 + 723 5 Au 79 1.473999 12.765210 10.865190 11.0000 196.9666 + 724 5 Au 79 0.000000 15.318252 10.865190 11.0000 196.9666 + 725 5 Au 79 1.473999 17.871293 10.865190 11.0000 196.9666 + 726 5 Au 79 0.000000 20.424335 10.865190 11.0000 196.9666 + 727 5 Au 79 1.473999 22.977377 10.865190 11.0000 196.9666 + 728 5 Au 79 0.000000 25.530419 10.865190 11.0000 196.9666 + 729 5 Au 79 1.473999 28.083461 10.865190 11.0000 196.9666 + 730 5 Au 79 0.000000 30.636503 10.865190 11.0000 196.9666 + 731 5 Au 79 1.473999 33.189545 10.865190 11.0000 196.9666 + 732 5 Au 79 0.000000 35.742587 10.865190 11.0000 196.9666 + 733 5 Au 79 1.473999 38.295629 10.865190 11.0000 196.9666 + 734 5 Au 79 2.947999 0.000000 10.865190 11.0000 196.9666 + 735 5 Au 79 4.421998 2.553042 10.865190 11.0000 196.9666 + 736 5 Au 79 2.947999 5.106084 10.865190 11.0000 196.9666 + 737 5 Au 79 4.421998 7.659126 10.865190 11.0000 196.9666 + 738 5 Au 79 2.947999 10.212168 10.865190 11.0000 196.9666 + 739 5 Au 79 4.421998 12.765210 10.865190 11.0000 196.9666 + 740 5 Au 79 2.947999 15.318252 10.865190 11.0000 196.9666 + 741 5 Au 79 4.421998 17.871293 10.865190 11.0000 196.9666 + 742 5 Au 79 2.947999 20.424335 10.865190 11.0000 196.9666 + 743 5 Au 79 4.421998 22.977377 10.865190 11.0000 196.9666 + 744 5 Au 79 2.947999 25.530419 10.865190 11.0000 196.9666 + 745 5 Au 79 4.421998 28.083461 10.865190 11.0000 196.9666 + 746 5 Au 79 2.947999 30.636503 10.865190 11.0000 196.9666 + 747 5 Au 79 4.421998 33.189545 10.865190 11.0000 196.9666 + 748 5 Au 79 2.947999 35.742587 10.865190 11.0000 196.9666 + 749 5 Au 79 4.421998 38.295629 10.865190 11.0000 196.9666 + 750 5 Au 79 5.895998 0.000000 10.865190 11.0000 196.9666 + 751 5 Au 79 7.369997 2.553042 10.865190 11.0000 196.9666 + 752 5 Au 79 5.895998 5.106084 10.865190 11.0000 196.9666 + 753 5 Au 79 7.369997 7.659126 10.865190 11.0000 196.9666 + 754 5 Au 79 5.895998 10.212168 10.865190 11.0000 196.9666 + 755 5 Au 79 7.369997 12.765210 10.865190 11.0000 196.9666 + 756 5 Au 79 5.895998 15.318252 10.865190 11.0000 196.9666 + 757 5 Au 79 7.369997 17.871293 10.865190 11.0000 196.9666 + 758 5 Au 79 5.895998 20.424335 10.865190 11.0000 196.9666 + 759 5 Au 79 7.369997 22.977377 10.865190 11.0000 196.9666 + 760 5 Au 79 5.895998 25.530419 10.865190 11.0000 196.9666 + 761 5 Au 79 7.369997 28.083461 10.865190 11.0000 196.9666 + 762 5 Au 79 5.895998 30.636503 10.865190 11.0000 196.9666 + 763 5 Au 79 7.369997 33.189545 10.865190 11.0000 196.9666 + 764 5 Au 79 5.895998 35.742587 10.865190 11.0000 196.9666 + 765 5 Au 79 7.369997 38.295629 10.865190 11.0000 196.9666 + 766 5 Au 79 8.843997 0.000000 10.865190 11.0000 196.9666 + 767 5 Au 79 10.317996 2.553042 10.865190 11.0000 196.9666 + 768 5 Au 79 8.843997 5.106084 10.865190 11.0000 196.9666 + 769 5 Au 79 10.317996 7.659126 10.865190 11.0000 196.9666 + 770 5 Au 79 8.843997 10.212168 10.865190 11.0000 196.9666 + 771 5 Au 79 10.317996 12.765210 10.865190 11.0000 196.9666 + 772 5 Au 79 8.843997 15.318252 10.865190 11.0000 196.9666 + 773 5 Au 79 10.317996 17.871293 10.865190 11.0000 196.9666 + 774 5 Au 79 8.843997 20.424335 10.865190 11.0000 196.9666 + 775 5 Au 79 10.317996 22.977377 10.865190 11.0000 196.9666 + 776 5 Au 79 8.843997 25.530419 10.865190 11.0000 196.9666 + 777 5 Au 79 10.317996 28.083461 10.865190 11.0000 196.9666 + 778 5 Au 79 8.843997 30.636503 10.865190 11.0000 196.9666 + 779 5 Au 79 10.317996 33.189545 10.865190 11.0000 196.9666 + 780 5 Au 79 8.843997 35.742587 10.865190 11.0000 196.9666 + 781 5 Au 79 10.317996 38.295629 10.865190 11.0000 196.9666 + 782 5 Au 79 11.791996 0.000000 10.865190 11.0000 196.9666 + 783 5 Au 79 13.265995 2.553042 10.865190 11.0000 196.9666 + 784 5 Au 79 11.791996 5.106084 10.865190 11.0000 196.9666 + 785 5 Au 79 13.265995 7.659126 10.865190 11.0000 196.9666 + 786 5 Au 79 11.791996 10.212168 10.865190 11.0000 196.9666 + 787 5 Au 79 13.265995 12.765210 10.865190 11.0000 196.9666 + 788 5 Au 79 11.791996 15.318252 10.865190 11.0000 196.9666 + 789 5 Au 79 13.265995 17.871293 10.865190 11.0000 196.9666 + 790 5 Au 79 11.791996 20.424335 10.865190 11.0000 196.9666 + 791 5 Au 79 13.265995 22.977377 10.865190 11.0000 196.9666 + 792 5 Au 79 11.791996 25.530419 10.865190 11.0000 196.9666 + 793 5 Au 79 13.265995 28.083461 10.865190 11.0000 196.9666 + 794 5 Au 79 11.791996 30.636503 10.865190 11.0000 196.9666 + 795 5 Au 79 13.265995 33.189545 10.865190 11.0000 196.9666 + 796 5 Au 79 11.791996 35.742587 10.865190 11.0000 196.9666 + 797 5 Au 79 13.265995 38.295629 10.865190 11.0000 196.9666 + 798 5 Au 79 14.739994 0.000000 10.865190 11.0000 196.9666 + 799 5 Au 79 16.213994 2.553042 10.865190 11.0000 196.9666 + 800 5 Au 79 14.739994 5.106084 10.865190 11.0000 196.9666 + 801 5 Au 79 16.213994 7.659126 10.865190 11.0000 196.9666 + 802 5 Au 79 14.739994 10.212168 10.865190 11.0000 196.9666 + 803 5 Au 79 16.213994 12.765210 10.865190 11.0000 196.9666 + 804 5 Au 79 14.739994 15.318252 10.865190 11.0000 196.9666 + 805 5 Au 79 16.213994 17.871293 10.865190 11.0000 196.9666 + 806 5 Au 79 14.739994 20.424335 10.865190 11.0000 196.9666 + 807 5 Au 79 16.213994 22.977377 10.865190 11.0000 196.9666 + 808 5 Au 79 14.739994 25.530419 10.865190 11.0000 196.9666 + 809 5 Au 79 16.213994 28.083461 10.865190 11.0000 196.9666 + 810 5 Au 79 14.739994 30.636503 10.865190 11.0000 196.9666 + 811 5 Au 79 16.213994 33.189545 10.865190 11.0000 196.9666 + 812 5 Au 79 14.739994 35.742587 10.865190 11.0000 196.9666 + 813 5 Au 79 16.213994 38.295629 10.865190 11.0000 196.9666 + 814 5 Au 79 17.687993 0.000000 10.865190 11.0000 196.9666 + 815 5 Au 79 19.161993 2.553042 10.865190 11.0000 196.9666 + 816 5 Au 79 17.687993 5.106084 10.865190 11.0000 196.9666 + 817 5 Au 79 19.161993 7.659126 10.865190 11.0000 196.9666 + 818 5 Au 79 17.687993 10.212168 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835 5 Au 79 22.109992 12.765210 10.865190 11.0000 196.9666 + 836 5 Au 79 20.635992 15.318252 10.865190 11.0000 196.9666 + 837 5 Au 79 22.109992 17.871293 10.865190 11.0000 196.9666 + 838 5 Au 79 20.635992 20.424335 10.865190 11.0000 196.9666 + 839 5 Au 79 22.109992 22.977377 10.865190 11.0000 196.9666 + 840 5 Au 79 20.635992 25.530419 10.865190 11.0000 196.9666 + 841 5 Au 79 22.109992 28.083461 10.865190 11.0000 196.9666 + 842 5 Au 79 20.635992 30.636503 10.865190 11.0000 196.9666 + 843 5 Au 79 22.109992 33.189545 10.865190 11.0000 196.9666 + 844 5 Au 79 20.635992 35.742587 10.865190 11.0000 196.9666 + 845 5 Au 79 22.109992 38.295629 10.865190 11.0000 196.9666 + 846 5 Au 79 23.583991 0.000000 10.865190 11.0000 196.9666 + 847 5 Au 79 25.057990 2.553042 10.865190 11.0000 196.9666 + 848 5 Au 79 23.583991 5.106084 10.865190 11.0000 196.9666 + 849 5 Au 79 25.057990 7.659126 10.865190 11.0000 196.9666 + 850 5 Au 79 23.583991 10.212168 10.865190 11.0000 196.9666 + 851 5 Au 79 25.057990 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196.9666 + 868 5 Au 79 26.531990 15.318252 10.865190 11.0000 196.9666 + 869 5 Au 79 28.005989 17.871293 10.865190 11.0000 196.9666 + 870 5 Au 79 26.531990 20.424335 10.865190 11.0000 196.9666 + 871 5 Au 79 28.005989 22.977377 10.865190 11.0000 196.9666 + 872 5 Au 79 26.531990 25.530419 10.865190 11.0000 196.9666 + 873 5 Au 79 28.005989 28.083461 10.865190 11.0000 196.9666 + 874 5 Au 79 26.531990 30.636503 10.865190 11.0000 196.9666 + 875 5 Au 79 28.005989 33.189545 10.865190 11.0000 196.9666 + 876 5 Au 79 26.531990 35.742587 10.865190 11.0000 196.9666 + 877 5 Au 79 28.005989 38.295629 10.865190 11.0000 196.9666 + 878 5 Au 79 29.479989 0.000000 10.865190 11.0000 196.9666 + 879 5 Au 79 30.953988 2.553042 10.865190 11.0000 196.9666 + 880 5 Au 79 29.479989 5.106084 10.865190 11.0000 196.9666 + 881 5 Au 79 30.953988 7.659126 10.865190 11.0000 196.9666 + 882 5 Au 79 29.479989 10.212168 10.865190 11.0000 196.9666 + 883 5 Au 79 30.953988 12.765210 10.865190 11.0000 196.9666 + 884 5 Au 79 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1 14.739994 1.702028 10.000000 1.0000 1.0079 + 991 4 H 1 16.213994 4.255070 10.000000 1.0000 1.0079 + 992 4 H 1 14.739994 6.808112 10.000000 1.0000 1.0079 + 993 4 H 1 16.213994 9.361154 10.000000 1.0000 1.0079 + 994 4 H 1 14.739994 11.914196 10.000000 1.0000 1.0079 + 995 4 H 1 16.213994 14.467238 10.000000 1.0000 1.0079 + 996 4 H 1 14.739994 17.020279 10.000000 1.0000 1.0079 + 997 4 H 1 16.213994 19.573321 10.000000 1.0000 1.0079 + 998 4 H 1 14.739994 22.126363 10.000000 1.0000 1.0079 + 999 4 H 1 16.213994 24.679405 10.000000 1.0000 1.0079 + 1000 4 H 1 14.739994 27.232447 10.000000 1.0000 1.0079 + 1001 4 H 1 16.213994 29.785489 10.000000 1.0000 1.0079 + 1002 4 H 1 14.739994 32.338531 10.000000 1.0000 1.0079 + 1003 4 H 1 16.213994 34.891573 10.000000 1.0000 1.0079 + 1004 4 H 1 14.739994 37.444615 10.000000 1.0000 1.0079 + 1005 4 H 1 16.213994 39.997657 10.000000 1.0000 1.0079 + 1006 4 H 1 17.687993 1.702028 10.000000 1.0000 1.0079 + 1007 4 H 1 19.161993 4.255070 10.000000 1.0000 1.0079 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10.000000 1.0000 1.0079 + 1026 4 H 1 20.635992 11.914196 10.000000 1.0000 1.0079 + 1027 4 H 1 22.109992 14.467238 10.000000 1.0000 1.0079 + 1028 4 H 1 20.635992 17.020279 10.000000 1.0000 1.0079 + 1029 4 H 1 22.109992 19.573321 10.000000 1.0000 1.0079 + 1030 4 H 1 20.635992 22.126363 10.000000 1.0000 1.0079 + 1031 4 H 1 22.109992 24.679405 10.000000 1.0000 1.0079 + 1032 4 H 1 20.635992 27.232447 10.000000 1.0000 1.0079 + 1033 4 H 1 22.109992 29.785489 10.000000 1.0000 1.0079 + 1034 4 H 1 20.635992 32.338531 10.000000 1.0000 1.0079 + 1035 4 H 1 22.109992 34.891573 10.000000 1.0000 1.0079 + 1036 4 H 1 20.635992 37.444615 10.000000 1.0000 1.0079 + 1037 4 H 1 22.109992 39.997657 10.000000 1.0000 1.0079 + 1038 4 H 1 23.583991 1.702028 10.000000 1.0000 1.0079 + 1039 4 H 1 25.057990 4.255070 10.000000 1.0000 1.0079 + 1040 4 H 1 23.583991 6.808112 10.000000 1.0000 1.0079 + 1041 4 H 1 25.057990 9.361154 10.000000 1.0000 1.0079 + 1042 4 H 1 23.583991 11.914196 10.000000 1.0000 1.0079 + 1043 4 H 1 25.057990 14.467238 10.000000 1.0000 1.0079 + 1044 4 H 1 23.583991 17.020279 10.000000 1.0000 1.0079 + 1045 4 H 1 25.057990 19.573321 10.000000 1.0000 1.0079 + 1046 4 H 1 23.583991 22.126363 10.000000 1.0000 1.0079 + 1047 4 H 1 25.057990 24.679405 10.000000 1.0000 1.0079 + 1048 4 H 1 23.583991 27.232447 10.000000 1.0000 1.0079 + 1049 4 H 1 25.057990 29.785489 10.000000 1.0000 1.0079 + 1050 4 H 1 23.583991 32.338531 10.000000 1.0000 1.0079 + 1051 4 H 1 25.057990 34.891573 10.000000 1.0000 1.0079 + 1052 4 H 1 23.583991 37.444615 10.000000 1.0000 1.0079 + 1053 4 H 1 25.057990 39.997657 10.000000 1.0000 1.0079 + 1054 4 H 1 26.531990 1.702028 10.000000 1.0000 1.0079 + 1055 4 H 1 28.005989 4.255070 10.000000 1.0000 1.0079 + 1056 4 H 1 26.531990 6.808112 10.000000 1.0000 1.0079 + 1057 4 H 1 28.005989 9.361154 10.000000 1.0000 1.0079 + 1058 4 H 1 26.531990 11.914196 10.000000 1.0000 1.0079 + 1059 4 H 1 28.005989 14.467238 10.000000 1.0000 1.0079 + 1060 4 H 1 26.531990 17.020279 10.000000 1.0000 1.0079 + 1061 4 H 1 28.005989 19.573321 10.000000 1.0000 1.0079 + 1062 4 H 1 26.531990 22.126363 10.000000 1.0000 1.0079 + 1063 4 H 1 28.005989 24.679405 10.000000 1.0000 1.0079 + 1064 4 H 1 26.531990 27.232447 10.000000 1.0000 1.0079 + 1065 4 H 1 28.005989 29.785489 10.000000 1.0000 1.0079 + 1066 4 H 1 26.531990 32.338531 10.000000 1.0000 1.0079 + 1067 4 H 1 28.005989 34.891573 10.000000 1.0000 1.0079 + 1068 4 H 1 26.531990 37.444615 10.000000 1.0000 1.0079 + 1069 4 H 1 28.005989 39.997657 10.000000 1.0000 1.0079 + 1070 4 H 1 29.479989 1.702028 10.000000 1.0000 1.0079 + 1071 4 H 1 30.953988 4.255070 10.000000 1.0000 1.0079 + 1072 4 H 1 29.479989 6.808112 10.000000 1.0000 1.0079 + 1073 4 H 1 30.953988 9.361154 10.000000 1.0000 1.0079 + 1074 4 H 1 29.479989 11.914196 10.000000 1.0000 1.0079 + 1075 4 H 1 30.953988 14.467238 10.000000 1.0000 1.0079 + 1076 4 H 1 29.479989 17.020279 10.000000 1.0000 1.0079 + 1077 4 H 1 30.953988 19.573321 10.000000 1.0000 1.0079 + 1078 4 H 1 29.479989 22.126363 10.000000 1.0000 1.0079 + 1079 4 H 1 30.953988 24.679405 10.000000 1.0000 1.0079 + 1080 4 H 1 29.479989 27.232447 10.000000 1.0000 1.0079 + 1081 4 H 1 30.953988 29.785489 10.000000 1.0000 1.0079 + 1082 4 H 1 29.479989 32.338531 10.000000 1.0000 1.0079 + 1083 4 H 1 30.953988 34.891573 10.000000 1.0000 1.0079 + 1084 4 H 1 29.479989 37.444615 10.000000 1.0000 1.0079 + 1085 4 H 1 30.953988 39.997657 10.000000 1.0000 1.0079 + 1086 4 H 1 32.427988 1.702028 10.000000 1.0000 1.0079 + 1087 4 H 1 33.901987 4.255070 10.000000 1.0000 1.0079 + 1088 4 H 1 32.427988 6.808112 10.000000 1.0000 1.0079 + 1089 4 H 1 33.901987 9.361154 10.000000 1.0000 1.0079 + 1090 4 H 1 32.427988 11.914196 10.000000 1.0000 1.0079 + 1091 4 H 1 33.901987 14.467238 10.000000 1.0000 1.0079 + 1092 4 H 1 32.427988 17.020279 10.000000 1.0000 1.0079 + 1093 4 H 1 33.901987 19.573321 10.000000 1.0000 1.0079 + 1094 4 H 1 32.427988 22.126363 10.000000 1.0000 1.0079 + 1095 4 H 1 33.901987 24.679405 10.000000 1.0000 1.0079 + 1096 4 H 1 32.427988 27.232447 10.000000 1.0000 1.0079 + 1097 4 H 1 33.901987 29.785489 10.000000 1.0000 1.0079 + 1098 4 H 1 32.427988 32.338531 10.000000 1.0000 1.0079 + 1099 4 H 1 33.901987 34.891573 10.000000 1.0000 1.0079 + 1100 4 H 1 32.427988 37.444615 10.000000 1.0000 1.0079 + 1101 4 H 1 33.901987 39.997657 10.000000 1.0000 1.0079 + + + + + SCF PARAMETERS Density guess: RESTART + -------------------------------------------------------- + max_scf: 40 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 1.00E-07 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + -------------------------------------------------------- + Outer loop SCF in use + No variables optimised in outer loop + eps_scf 1.00E-07 + max_scf 50 + No outer loop optimization + step_size 5.00E-01 + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 324 processors + PW_GRID| Real space group dimensions 324 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 300.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -262 262 Points: 525 + PW_GRID| Bounds 2 -308 307 Points: 616 + PW_GRID| Bounds 3 -360 359 Points: 720 + PW_GRID| Volume element (a.u.^3) 0.2015E-02 Volume (a.u.^3) 469237.6215 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 718666.7 718725 718200 + PW_GRID| G-Rays 1368.9 1369 1368 + PW_GRID| Real Space Points 718666.7 887040 443520 + + PW_GRID| Information for grid number 2 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 324 processors + PW_GRID| Real space group dimensions 18 18 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 100.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -154 153 Points: 308 + PW_GRID| Bounds 2 -175 174 Points: 350 + PW_GRID| Bounds 3 -210 209 Points: 420 + PW_GRID| Volume element (a.u.^3) 0.1036E-01 Volume (a.u.^3) 469237.6215 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 139740.7 141372 138292 + PW_GRID| G-Rays 453.7 459 449 + PW_GRID| Real Space Points 139740.7 151200 135660 + + PW_GRID| Information for grid number 3 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 324 processors + PW_GRID| Real space group dimensions 18 18 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 33.3 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -87 87 Points: 175 + PW_GRID| Bounds 2 -105 104 Points: 210 + PW_GRID| Bounds 3 -120 119 Points: 240 + PW_GRID| Volume element (a.u.^3) 0.5320E-01 Volume (a.u.^3) 469237.6215 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 27222.2 27650 26600 + PW_GRID| G-Rays 155.6 158 152 + PW_GRID| Real Space Points 27222.2 28800 23760 + + PW_GRID| Information for grid number 4 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 324 processors + PW_GRID| Real space group dimensions 18 18 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 11.1 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -52 52 Points: 105 + PW_GRID| Bounds 2 -60 59 Points: 120 + PW_GRID| Bounds 3 -70 69 Points: 140 + PW_GRID| Volume element (a.u.^3) 0.2660 Volume (a.u.^3) 469237.6215 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 5444.4 5670 5145 + PW_GRID| G-Rays 51.9 54 49 + PW_GRID| Real Space Points 5444.4 5880 4200 + + PW_GRID| Information for grid number 5 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 324 processors + PW_GRID| Real space group dimensions 18 18 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 3.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -30 29 Points: 60 + PW_GRID| Bounds 2 -35 34 Points: 70 + PW_GRID| Bounds 3 -40 39 Points: 80 + PW_GRID| Volume element (a.u.^3) 1.397 Volume (a.u.^3) 469237.6215 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 1037.0 1200 960 + PW_GRID| G-Rays 17.3 20 16 + PW_GRID| Real Space Points 1037.0 1280 720 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -262 262 Points: 525 + RS_GRID| Bounds 2 -308 307 Points: 616 + RS_GRID| Bounds 3 -360 359 Points: 720 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 42 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 42 + RS_GRID| Real space distribution over 9 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 42 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 171.5 172 171 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 186.7 187 186 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 164.0 164 164 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -154 153 Points: 308 + RS_GRID| Bounds 2 -175 174 Points: 350 + RS_GRID| Bounds 3 -210 209 Points: 420 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 25 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 25 + RS_GRID| Real space distribution over 9 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 25 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 101.3 102 101 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 108.3 109 108 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 96.7 97 96 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -87 87 Points: 175 + RS_GRID| Bounds 2 -105 104 Points: 210 + RS_GRID| Bounds 3 -120 119 Points: 240 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -52 52 Points: 105 + RS_GRID| Bounds 2 -60 59 Points: 120 + RS_GRID| Bounds 3 -70 69 Points: 140 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 5 + RS_GRID| Bounds 1 -30 29 Points: 60 + RS_GRID| Bounds 2 -35 34 Points: 70 + RS_GRID| Bounds 3 -40 39 Points: 80 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Number of electrons: 9120 + Number of occupied orbitals: 4560 + Number of molecular orbitals: 4560 + + Number of orbital functions: 23617 + Number of independent orbital functions: 23617 + + Extrapolation method: initial_guess + + *** WARNING in qs_initial_guess.F:309 :: User requested to restart the *** + *** wavefunction from the file named: ./parent_calc/aiida-RESTART.wfn. *** + *** This file does not exist. Please check the existence of the file or *** + *** change properly the value of the keyword WFN_RESTART_FILE_NAME. *** + *** Calculation continues using ATOMIC GUESS. *** + + + Atomic guess: The first density matrix is obtained in terms of atomic orbitals + and electronic configurations assigned to each atomic kind + + Guess for atomic kind: C + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 4.00 + Total number of electrons 6.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 2.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.106529 -5.270272483724 + 2 0.700070E-01 -5.275253796046 + 3 0.257977E-03 -5.278907327451 + 4 0.489006E-04 -5.278907347137 + 5 0.128506E-06 -5.278907348859 + + Energy components [Hartree] Total Energy :: -5.278907348859 + Band Energy :: -1.297504853113 + Kinetic Energy :: 3.437573111170 + Potential Energy :: -8.716480460029 + Virial (-V/T) :: 2.535649476576 + Core Energy :: -8.301868323195 + XC Energy :: -1.382083082551 + Coulomb Energy :: 4.405044056886 + Total Pseudopotential Energy :: -11.773288188249 + Local Pseudopotential Energy :: -12.379139771299 + Nonlocal Pseudopotential Energy :: 0.605851583050 + Confinement :: 0.338467538844 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.478379 -13.017346 + + 1 1 2.000 -0.170374 -4.636105 + + + Total Electron Density at R=0: 0.000341 + + Guess for atomic kind: N + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 5.00 + Total number of electrons 7.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 3.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.286634 -9.511206244233 + 2 0.226136 -9.521008071593 + 3 0.334941E-02 -9.546227953912 + 4 0.319255E-03 -9.546232857587 + 5 0.231075E-05 -9.546232901719 + 6 0.107038E-05 -9.546232901721 + 7 0.383378E-08 -9.546232901721 + + Energy components [Hartree] Total Energy :: -9.546232901721 + Band Energy :: -2.058537546163 + Kinetic Energy :: 6.757650655056 + Potential Energy :: -16.303883556777 + Virial (-V/T) :: 2.412655579433 + Core Energy :: -15.539824007854 + XC Energy :: -2.162245692268 + Coulomb Energy :: 8.155836798400 + Total Pseudopotential Energy :: -22.334860094812 + Local Pseudopotential Energy :: -23.272667011765 + Nonlocal Pseudopotential Energy :: 0.937806916952 + Confinement :: 0.373854319030 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.664192 -18.073575 + + 1 1 3.000 -0.243385 -6.622835 + + + Total Electron Density at R=0: 0.000041 + + Guess for atomic kind: Zn + + Electronic structure + Total number of core electrons 18.00 + Total number of valence electrons 12.00 + Total number of electrons 30.00 + Multiplicity not specified + S [ 2.00 2.00 2.00] 2.00 + P [ 6.00 6.00] + D 10.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 13.7275 -30.289279873707 + 2 1.62573 -59.415025792876 + 3 0.550947 -60.124876236920 + 4 0.306346 -60.145956083590 + 5 0.253786 -60.148352517188 + 6 0.227042 -60.149386567743 + 7 0.186905E-01 -60.153358327574 + 8 0.992511E-03 -60.153383650094 + 9 0.138567E-03 -60.153383717664 + 10 0.208056E-04 -60.153383718973 + 11 0.278120E-05 -60.153383719003 + 12 0.242004E-07 -60.153383719004 + + Energy components [Hartree] Total Energy :: -60.153383719004 + Band Energy :: -3.832694036072 + Kinetic Energy :: 84.396829757587 + Potential Energy :: -144.550213476590 + Virial (-V/T) :: 1.712744588769 + Core Energy :: -110.535288578130 + XC Energy :: -8.666206296984 + Coulomb Energy :: 59.048111156110 + Total Pseudopotential Energy :: -195.030087766232 + Local Pseudopotential Energy :: -135.966032603671 + Nonlocal Pseudopotential Energy :: -59.064055162562 + Confinement :: 0.979694305158 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.191113 -5.200458 + + 1 2 10.000 -0.345047 -9.389199 + + + Total Electron Density at R=0: 0.000033 + + Guess for atomic kind: H + + Electronic structure + Total number of core electrons 0.00 + Total number of valence electrons 1.00 + Total number of electrons 1.00 + Multiplicity not specified + S 1.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.363633E-02 -0.424359639014 + 2 0.457201E-03 -0.424374328003 + 3 0.158035E-04 -0.424374562686 + 4 0.544881E-08 -0.424374562963 + + Energy components [Hartree] Total Energy :: -0.424374562963 + Band Energy :: -0.197817388557 + Kinetic Energy :: 0.463739149097 + Potential Energy :: -0.888113712060 + Virial (-V/T) :: 1.915114809241 + Core Energy :: -0.479953896523 + XC Energy :: -0.245504363650 + Coulomb Energy :: 0.301083697210 + Total Pseudopotential Energy :: -0.962570132454 + Local Pseudopotential Energy :: -0.962570132454 + Nonlocal Pseudopotential Energy :: 0.000000000000 + Confinement :: 0.188770868335 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 1.000 -0.197817 -5.382885 + + + Total Electron Density at R=0: 0.235042 + + Guess for atomic kind: Au + + Electronic structure + Total number of core electrons 68.00 + Total number of valence electrons 11.00 + Total number of electrons 79.00 + Multiplicity not specified + S [ 2.00 2.00 2.00 2.00 2.00] 1.00 + P [ 6.00 6.00 6.00 6.00] + D [ 10.00 10.00]10.00 + F [ 14.00] + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 3.06255 -32.277758549053 + 2 0.861171 -32.778076724500 + 3 0.116740 -32.926391871379 + 4 0.102783E-01 -32.927942360251 + 5 0.438593E-02 -32.927952691607 + 6 0.274140E-02 -32.927954090130 + 7 0.400899E-04 -32.927954985822 + 8 0.314090E-06 -32.927954986014 + + Energy components [Hartree] Total Energy :: -32.927954986014 + Band Energy :: -2.476171409954 + Kinetic Energy :: 24.537952510547 + Potential Energy :: -57.465907496560 + Virial (-V/T) :: 2.341919419392 + Core Energy :: -59.873540179719 + XC Energy :: -5.078741520439 + Coulomb Energy :: 32.024326714145 + Total Pseudopotential Energy :: -84.515778514099 + Local Pseudopotential Energy :: -67.260358249140 + Nonlocal Pseudopotential Energy :: -17.255420264958 + Confinement :: 1.042858238323 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 1.000 -0.189225 -5.149066 + + 1 2 10.000 -0.228695 -6.223099 + + + Total Electron Density at R=0: 0.000018 + Re-scaling the density matrix to get the right number of electrons + # Electrons Trace(P) Scaling factor + 9120 9120.000 1.000 + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + Initializing the GPU devices +MPI rank 72 uses GPU #0 +MPI rank 48 uses GPU #0 +MPI rank 12 uses GPU #0 +MPI rank 25 uses GPU #0 +MPI rank 36 uses GPU #0 +MPI rank 73 uses GPU #0 +MPI rank 61 uses GPU #0 + +Found 1 GPUs +MPI rank 0 uses GPU #0 +MPI rank 49 uses GPU #0 +MPI rank 13 uses GPU #0 +MPI rank 27 uses GPU #0 +MPI rank 37 uses GPU #0 +MPI rank 74 uses GPU #0 +MPI rank 62 uses GPU #0 +MPI rank 2 uses GPU #0 +MPI rank 50 uses GPU #0 +MPI rank 14 uses GPU #0 +MPI rank 28 uses GPU #0 +MPI rank 38 uses GPU #0 +MPI rank 64 uses GPU #0 +MPI rank 6 uses GPU #0 +MPI rank 51 uses GPU #0 +MPI rank 29 uses GPU #0 +MPI rank 39 uses GPU #0 +MPI rank 75 uses GPU #0 +MPI rank 65 uses GPU #0 +MPI rank 10 uses GPU #0 +MPI rank 53 uses GPU #0 +MPI rank 15 uses GPU #0 +MPI rank 30 uses GPU #0 +MPI rank 40 uses GPU #0 +MPI rank 66 uses GPU #0 +MPI rank 1 uses GPU #0 +MPI rank 54 uses GPU #0 +MPI rank 16 uses GPU #0 +MPI rank 41 uses GPU #0 +MPI rank 67 uses GPU #0 +MPI rank 3 uses GPU #0 +MPI rank 55 uses GPU #0 +MPI rank 17 uses GPU #0 +MPI rank 4 uses GPU #0 +MPI rank 56 uses GPU #0 +MPI rank 18 uses GPU #0 +MPI rank 5 uses GPU #0 +MPI rank 57 uses GPU #0 +MPI rank 19 uses GPU #0 +MPI rank 7 uses GPU #0 +MPI rank 58 uses GPU #0 +MPI rank 20 uses GPU #0 +MPI rank 8 uses GPU #0 +MPI rank 59 uses GPU #0 +MPI rank 21 uses GPU #0 +MPI rank 31 uses GPU #0 +MPI rank 42 uses GPU #0 +MPI rank 68 uses GPU #0 +MPI rank 9 uses GPU #0 +MPI rank 52 uses GPU #0 +MPI rank 22 uses GPU #0 +MPI rank 32 uses GPU #0 +MPI rank 43 uses GPU #0 +MPI rank 69 uses GPU #0 +MPI rank 11 uses GPU #0 +MPI rank 23 uses GPU #0 +MPI rank 33 uses GPU #0 +MPI rank 44 uses GPU #0 +MPI rank 70 uses GPU #0 +MPI rank 34 uses GPU #0 +MPI rank 45 uses GPU #0 +MPI rank 71 uses GPU #0 +MPI rank 35 uses GPU #0 +MPI rank 46 uses GPU #0 +MPI rank 60 uses GPU #0 +MPI rank 24 uses GPU #0 +MPI rank 47 uses GPU #0 +MPI rank 63 uses GPU #0 +MPI rank 26 uses GPU #0 + 1 OT CG 0.80E-01 28.3 0.00621034 -26016.3318005304 -2.60E+04 + Skipping GPU init, should have already been initialized + 2 OT LS 0.50E-01 4.7 -26083.0814871592 + Skipping GPU init, should have already been initialized + 3 OT CG 0.50E-01 8.6 0.00352247 -26122.5406261462 -1.06E+02 + Skipping GPU init, should have already been initialized + 4 OT LS 0.72E-01 4.7 -26166.3072832858 + Skipping GPU init, should have already been initialized + 5 OT CG 0.72E-01 8.5 0.00229094 -26171.4919540686 -4.90E+01 + Skipping GPU init, should have already been initialized + 6 OT LS 0.12E+00 4.7 -26201.3287863060 + Skipping GPU init, should have already been initialized + 7 OT CG 0.12E+00 8.5 0.00205629 -26208.2621629729 -3.68E+01 + Skipping GPU init, should have already been initialized + 8 OT LS 0.14E+00 4.7 -26240.1675208710 + Skipping GPU init, should have already been initialized + 9 OT CG 0.14E+00 8.6 0.00178526 -26240.4686144907 -3.22E+01 + Skipping GPU init, should have already been initialized + 10 OT LS 0.11E+00 4.6 -26258.3085170900 + Skipping GPU init, should have already been initialized + 11 OT CG 0.11E+00 8.5 0.00140349 -26259.2487972597 -1.88E+01 + Skipping GPU init, should have already been initialized + 12 OT LS 0.20E+00 4.7 -26276.0628107887 + Skipping GPU init, should have already been initialized + 13 OT CG 0.20E+00 8.4 0.00133536 -26280.7102310756 -2.15E+01 + Skipping GPU init, should have already been initialized + 14 OT LS 0.22E+00 4.7 -26302.4616711844 + Skipping GPU init, should have already been initialized + 15 OT CG 0.22E+00 8.5 0.00114989 -26302.9218449313 -2.22E+01 + Skipping GPU init, should have already been initialized + 16 OT LS 0.11E+00 4.8 -26303.3692027116 + Skipping GPU init, should have already been initialized + 17 OT CG 0.11E+00 8.5 0.00081651 -26310.9721985159 -8.05E+00 + Skipping GPU init, should have already been initialized + 18 OT LS 0.21E+00 4.8 -26316.7207912448 + Skipping GPU init, should have already been initialized + 19 OT CG 0.21E+00 8.5 0.00066069 -26318.5617188510 -7.59E+00 + Skipping GPU init, should have already been initialized + 20 OT LS 0.31E+00 4.7 -26325.3763989494 + Skipping GPU init, should have already been initialized + 21 OT CG 0.31E+00 8.6 0.00062888 -26326.2598283366 -7.70E+00 + Skipping GPU init, should have already been initialized + 22 OT LS 0.25E+00 4.7 -26331.4055083437 + Skipping GPU init, should have already been initialized + 23 OT CG 0.25E+00 8.6 0.00053348 -26331.7260972321 -5.47E+00 + Skipping GPU init, should have already been initialized + 24 OT LS 0.22E+00 4.7 -26334.9582403054 + Skipping GPU init, should have already been initialized + 25 OT CG 0.22E+00 8.5 0.00044566 -26335.0177708293 -3.29E+00 + Skipping GPU init, should have already been initialized + 26 OT LS 0.29E+00 4.6 -26337.9445123902 + Skipping GPU init, should have already been initialized + 27 OT CG 0.29E+00 8.4 0.00037480 -26338.1492145651 -3.13E+00 + Skipping GPU init, should have already been initialized + 28 OT LS 0.37E+00 4.7 -26340.8454240873 + Skipping GPU init, should have already been initialized + 29 OT CG 0.37E+00 8.6 0.00030002 -26340.9967597197 -2.85E+00 + Skipping GPU init, should have already been initialized + 30 OT LS 0.41E+00 4.6 -26342.9777802132 + Skipping GPU init, should have already been initialized + 31 OT CG 0.41E+00 8.5 0.00029750 -26342.9971529992 -2.00E+00 + Skipping GPU init, should have already been initialized + 32 OT LS 0.30E+00 4.7 -26344.2109026495 + Skipping GPU init, should have already been initialized + 33 OT CG 0.30E+00 8.5 0.00024658 -26344.4208028003 -1.42E+00 + Skipping GPU init, should have already been initialized + 34 OT LS 0.34E+00 4.7 -26345.5273237645 + Skipping GPU init, should have already been initialized + 35 OT CG 0.34E+00 8.4 0.00022248 -26345.5503330980 -1.13E+00 + Skipping GPU init, should have already been initialized + 36 OT LS 0.40E+00 4.7 -26346.6029897151 + Skipping GPU init, should have already been initialized + 37 OT CG 0.40E+00 8.5 0.00019144 -26346.6235687296 -1.07E+00 + Skipping GPU init, should have already been initialized + 38 OT LS 0.38E+00 4.7 -26347.3678296204 + Skipping GPU init, should have already been initialized + 39 OT CG 0.38E+00 8.5 0.00017651 -26347.3703305433 -7.47E-01 + Skipping GPU init, should have already been initialized + 40 OT LS 0.41E+00 4.9 -26348.0550500743 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000000002 -0.0000000002 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000003 + Total charge density g-space grids: -0.0000000003 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14743.86789346800288 + Hartree energy: 9522.88669188282074 + Exchange-correlation energy: -4301.60583299567043 + + Total energy: -26348.05505007434840 + + outer SCF iter = 1 RMS gradient = 0.18E-03 energy = -26348.0550500743 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + Skipping GPU init, should have already been initialized + 1 OT CG 0.80E-01 25.0 0.00048046 -26348.0596236463 -6.89E-01 + 2 OT LS 0.36E-01 2.7 -26347.8502557014 + Skipping GPU init, should have already been initialized + 3 OT CG 0.36E-01 8.6 0.00064420 -26348.4994227080 -4.40E-01 + Skipping GPU init, should have already been initialized + 4 OT LS 0.53E-01 4.7 -26349.5530255721 + Skipping GPU init, should have already been initialized + 5 OT CG 0.53E-01 8.7 0.00065166 -26349.6864409413 -1.19E+00 + Skipping GPU init, should have already been initialized + 6 OT LS 0.29E-01 4.8 -26349.8990868819 + Skipping GPU init, should have already been initialized + 7 OT CG 0.29E-01 8.6 0.00037901 -26350.3520531798 -6.66E-01 + Skipping GPU init, should have already been initialized + 8 OT LS 0.42E-01 4.7 -26350.6428900077 + Skipping GPU init, should have already been initialized + 9 OT CG 0.42E-01 8.5 0.00031359 -26350.6736201404 -3.22E-01 + Skipping GPU init, should have already been initialized + 10 OT LS 0.45E-01 4.7 -26350.9115114792 + Skipping GPU init, should have already been initialized + 11 OT CG 0.45E-01 8.5 0.00032410 -26350.9126448786 -2.39E-01 + Skipping GPU init, should have already been initialized + 12 OT LS 0.48E-01 4.8 -26351.1841416917 + Skipping GPU init, should have already been initialized + 13 OT CG 0.48E-01 8.6 0.00027354 -26351.1853165635 -2.73E-01 + Skipping GPU init, should have already been initialized + 14 OT LS 0.53E-01 4.7 -26351.3982914090 + Skipping GPU init, should have already been initialized + 15 OT CG 0.53E-01 8.6 0.00022942 -26351.4005402141 -2.15E-01 + Skipping GPU init, should have already been initialized + 16 OT LS 0.48E-01 4.9 -26351.5348295799 + Skipping GPU init, should have already been initialized + 17 OT CG 0.48E-01 8.5 0.00021815 -26351.5363799406 -1.36E-01 + Skipping GPU init, should have already been initialized + 18 OT LS 0.39E-01 4.7 -26351.6306784532 + Skipping GPU init, should have already been initialized + 19 OT CG 0.39E-01 8.6 0.00018245 -26351.6358569427 -9.95E-02 + Skipping GPU init, should have already been initialized + 20 OT LS 0.58E-01 4.8 -26351.7285153659 + Skipping GPU init, should have already been initialized + 21 OT CG 0.58E-01 8.5 0.00014801 -26351.7398252113 -1.04E-01 + Skipping GPU init, should have already been initialized + 22 OT LS 0.66E-01 4.7 -26351.8163145257 + Skipping GPU init, should have already been initialized + 23 OT CG 0.66E-01 8.6 0.00013645 -26351.8174707822 -7.76E-02 + Skipping GPU init, should have already been initialized + 24 OT LS 0.55E-01 4.7 -26351.8700204065 + Skipping GPU init, should have already been initialized + 25 OT CG 0.55E-01 8.6 0.00013105 -26351.8722590370 -5.48E-02 + Skipping GPU init, should have already been initialized + 26 OT LS 0.53E-01 4.7 -26351.9213517285 + Skipping GPU init, should have already been initialized + 27 OT CG 0.53E-01 8.5 0.00011677 -26351.9213911995 -4.91E-02 + Skipping GPU init, should have already been initialized + 28 OT LS 0.56E-01 4.7 -26351.9621227206 + Skipping GPU init, should have already been initialized + 29 OT CG 0.56E-01 8.7 0.00010425 -26351.9622098072 -4.08E-02 + Skipping GPU init, should have already been initialized + 30 OT LS 0.60E-01 4.8 -26351.9973696466 + Skipping GPU init, should have already been initialized + 31 OT CG 0.60E-01 8.5 0.00009819 -26351.9975967310 -3.54E-02 + Skipping GPU init, should have already been initialized + 32 OT LS 0.56E-01 4.8 -26352.0267724244 + Skipping GPU init, should have already been initialized + 33 OT CG 0.56E-01 8.5 0.00008262 -26352.0269037253 -2.93E-02 + Skipping GPU init, should have already been initialized + 34 OT LS 0.60E-01 4.8 -26352.0487712882 + Skipping GPU init, should have already been initialized + 35 OT CG 0.60E-01 8.6 0.00008292 -26352.0488299889 -2.19E-02 + Skipping GPU init, should have already been initialized + 36 OT LS 0.55E-01 4.8 -26352.0690630256 + Skipping GPU init, should have already been initialized + 37 OT CG 0.55E-01 8.7 0.00007259 -26352.0691972139 -2.04E-02 + Skipping GPU init, should have already been initialized + 38 OT LS 0.58E-01 4.8 -26352.0857117429 + Skipping GPU init, should have already been initialized + 39 OT CG 0.58E-01 8.6 0.00006845 -26352.0857666204 -1.66E-02 + Skipping GPU init, should have already been initialized + 40 OT LS 0.62E-01 4.7 -26352.1013901353 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000000000 -0.0000000000 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000002 + Total charge density g-space grids: -0.0000000002 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14752.35318025830202 + Hartree energy: 9512.65809952148447 + Exchange-correlation energy: -4303.90886748558933 + + Total energy: -26352.10139013530716 + + outer SCF iter = 2 RMS gradient = 0.68E-04 energy = -26352.1013901353 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 23.7 0.00006520 -26352.1014486780 -1.57E-02 + 2 OT LS 0.37E-01 2.7 -26352.0989614755 + 3 OT CG 0.37E-01 6.3 0.00005834 -26352.1100179613 -8.57E-03 + 4 OT LS 0.73E-01 2.6 -26352.1201972759 + 5 OT CG 0.73E-01 6.5 0.00007652 -26352.1233003197 -1.33E-02 + 6 OT LS 0.42E-01 2.6 -26352.1295683691 + 7 OT CG 0.42E-01 6.5 0.00006612 -26352.1365128556 -1.32E-02 + 8 OT LS 0.35E-01 2.6 -26352.1444373254 + 9 OT CG 0.35E-01 6.7 0.00005711 -26352.1447639686 -8.25E-03 + 10 OT LS 0.43E-01 2.7 -26352.1520173387 + Skipping GPU init, should have already been initialized + 11 OT CG 0.43E-01 8.7 0.00004856 -26352.1522552125 -7.49E-03 + Skipping GPU init, should have already been initialized + 12 OT LS 0.46E-01 4.7 -26352.1581161728 + Skipping GPU init, should have already been initialized + 13 OT CG 0.46E-01 8.5 0.00004311 -26352.1581552123 -5.90E-03 + Skipping GPU init, should have already been initialized + 14 OT LS 0.55E-01 4.7 -26352.1635245707 + Skipping GPU init, should have already been initialized + 15 OT CG 0.55E-01 8.6 0.00004220 -26352.1636573546 -5.50E-03 + Skipping GPU init, should have already been initialized + 16 OT LS 0.51E-01 4.8 -26352.1685174536 + Skipping GPU init, should have already been initialized + 17 OT CG 0.51E-01 8.5 0.00004504 -26352.1685478714 -4.89E-03 + Skipping GPU init, should have already been initialized + 18 OT LS 0.39E-01 4.7 -26352.1723314764 + Skipping GPU init, should have already been initialized + 19 OT CG 0.39E-01 8.6 0.00003891 -26352.1727648935 -4.22E-03 + Skipping GPU init, should have already been initialized + 20 OT LS 0.53E-01 4.7 -26352.1767503968 + Skipping GPU init, should have already been initialized + 21 OT CG 0.53E-01 8.5 0.00003538 -26352.1770526687 -4.29E-03 + Skipping GPU init, should have already been initialized + 22 OT LS 0.54E-01 4.8 -26352.1806863563 + Skipping GPU init, should have already been initialized + 23 OT CG 0.54E-01 8.5 0.00003476 -26352.1806887822 -3.64E-03 + Skipping GPU init, should have already been initialized + 24 OT LS 0.53E-01 4.7 -26352.1841208214 + Skipping GPU init, should have already been initialized + 25 OT CG 0.53E-01 8.6 0.00003087 -26352.1841227797 -3.43E-03 + Skipping GPU init, should have already been initialized + 26 OT LS 0.51E-01 4.7 -26352.1867294543 + Skipping GPU init, should have already been initialized + 27 OT CG 0.51E-01 8.6 0.00003209 -26352.1867330487 -2.61E-03 + Skipping GPU init, should have already been initialized + 28 OT LS 0.39E-01 4.8 -26352.1887244801 + Skipping GPU init, should have already been initialized + 29 OT CG 0.39E-01 8.6 0.00002954 -26352.1889117539 -2.18E-03 + Skipping GPU init, should have already been initialized + 30 OT LS 0.44E-01 4.7 -26352.1909619972 + Skipping GPU init, should have already been initialized + 31 OT CG 0.44E-01 8.5 0.00002736 -26352.1909863448 -2.07E-03 + Skipping GPU init, should have already been initialized + 32 OT LS 0.45E-01 4.7 -26352.1927959219 + Skipping GPU init, should have already been initialized + 33 OT CG 0.45E-01 8.6 0.00002287 -26352.1927965807 -1.81E-03 + Skipping GPU init, should have already been initialized + 34 OT LS 0.56E-01 4.7 -26352.1943186800 + Skipping GPU init, should have already been initialized + 35 OT CG 0.56E-01 8.6 0.00001973 -26352.1943825882 -1.59E-03 + Skipping GPU init, should have already been initialized + 36 OT LS 0.65E-01 4.7 -26352.1957215801 + Skipping GPU init, should have already been initialized + 37 OT CG 0.65E-01 8.6 0.00002298 -26352.1957463546 -1.36E-03 + Skipping GPU init, should have already been initialized + 38 OT LS 0.36E-01 4.8 -26352.1961398118 + Skipping GPU init, should have already been initialized + 39 OT CG 0.36E-01 8.5 0.00001959 -26352.1967799197 -1.03E-03 + Skipping GPU init, should have already been initialized + 40 OT LS 0.46E-01 4.8 -26352.1976928857 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000000000 -0.0000000000 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000002 + Total charge density g-space grids: -0.0000000002 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14750.59732812756920 + Hartree energy: 9514.03915068502647 + Exchange-correlation energy: -4303.63036926881614 + + Total energy: -26352.19769288572570 + + outer SCF iter = 3 RMS gradient = 0.20E-04 energy = -26352.1976928857 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 21.4 0.00001879 -26352.1977367739 -9.57E-04 + 2 OT LS 0.28E-01 2.6 -26352.1964866140 + 3 OT CG 0.28E-01 6.4 0.00001458 -26352.1982757939 -5.39E-04 + 4 OT LS 0.47E-01 2.6 -26352.1987285336 + 5 OT CG 0.47E-01 6.4 0.00001656 -26352.1988120624 -5.36E-04 + 6 OT LS 0.46E-01 2.6 -26352.1994840141 + 7 OT CG 0.46E-01 6.4 0.00001452 -26352.1994845436 -6.72E-04 + 8 OT LS 0.61E-01 2.7 -26352.2001332035 + 9 OT CG 0.61E-01 6.4 0.00001697 -26352.2001777668 -6.93E-04 + 10 OT LS 0.45E-01 2.6 -26352.2007778098 + 11 OT CG 0.45E-01 6.4 0.00001730 -26352.2008705231 -6.93E-04 + 12 OT LS 0.50E-01 2.6 -26352.2016710666 + 13 OT CG 0.50E-01 6.4 0.00001732 -26352.2016809971 -8.10E-04 + 14 OT LS 0.45E-01 2.6 -26352.2023899708 + 15 OT CG 0.45E-01 6.4 0.00001752 -26352.2024015081 -7.21E-04 + 16 OT LS 0.43E-01 2.6 -26352.2031152794 + 17 OT CG 0.43E-01 6.4 0.00001493 -26352.2031160569 -7.15E-04 + 18 OT LS 0.60E-01 2.6 -26352.2037802488 + 19 OT CG 0.60E-01 6.4 0.00001464 -26352.2038369798 -7.21E-04 + 20 OT LS 0.53E-01 2.7 -26352.2044392525 + Skipping GPU init, should have already been initialized + 21 OT CG 0.53E-01 8.6 0.00001348 -26352.2044498371 -6.13E-04 + Skipping GPU init, should have already been initialized + 22 OT LS 0.59E-01 4.6 -26352.2050240225 + Skipping GPU init, should have already been initialized + 23 OT CG 0.59E-01 8.5 0.00001349 -26352.2050305691 -5.81E-04 + Skipping GPU init, should have already been initialized + 24 OT LS 0.41E-01 4.7 -26352.2053547449 + Skipping GPU init, should have already been initialized + 25 OT CG 0.41E-01 8.6 0.00001491 -26352.2054342208 -4.04E-04 + Skipping GPU init, should have already been initialized + 26 OT LS 0.42E-01 4.7 -26352.2059316049 + Skipping GPU init, should have already been initialized + 27 OT CG 0.42E-01 8.7 0.00001281 -26352.2059316604 -4.97E-04 + Skipping GPU init, should have already been initialized + 28 OT LS 0.60E-01 4.7 -26352.2064123644 + Skipping GPU init, should have already been initialized + 29 OT CG 0.60E-01 8.5 0.00001268 -26352.2064628638 -5.31E-04 + Skipping GPU init, should have already been initialized + 30 OT LS 0.59E-01 4.9 -26352.2069724445 + Skipping GPU init, should have already been initialized + 31 OT CG 0.59E-01 8.5 0.00001289 -26352.2069726666 -5.10E-04 + Skipping GPU init, should have already been initialized + 32 OT LS 0.66E-01 4.7 -26352.2075593459 + Skipping GPU init, should have already been initialized + 33 OT CG 0.66E-01 8.5 0.00001398 -26352.2075672178 -5.95E-04 + Skipping GPU init, should have already been initialized + 34 OT LS 0.44E-01 4.7 -26352.2079078021 + Skipping GPU init, should have already been initialized + 35 OT CG 0.44E-01 8.6 0.00001541 -26352.2080318075 -4.65E-04 + Skipping GPU init, should have already been initialized + 36 OT LS 0.42E-01 4.7 -26352.2085729108 + Skipping GPU init, should have already been initialized + 37 OT CG 0.42E-01 8.6 0.00001276 -26352.2085735482 -5.42E-04 + Skipping GPU init, should have already been initialized + 38 OT LS 0.53E-01 4.7 -26352.2090214450 + Skipping GPU init, should have already been initialized + 39 OT CG 0.53E-01 8.6 0.00000987 -26352.2090408246 -4.67E-04 + Skipping GPU init, should have already been initialized + 40 OT LS 0.69E-01 4.7 -26352.2093836949 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000000000 -0.0000000000 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000002 + Total charge density g-space grids: -0.0000000002 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14751.18952520775019 + Hartree energy: 9513.53085164121876 + Exchange-correlation energy: -4303.72595811435804 + + Total energy: -26352.20938369489159 + + outer SCF iter = 4 RMS gradient = 0.99E-05 energy = -26352.2093836949 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 20.7 0.00001511 -26352.2094024001 -3.62E-04 + 2 OT LS 0.18E-01 2.6 -26352.2070211857 + 3 OT CG 0.18E-01 6.3 0.00000813 -26352.2096248168 -2.22E-04 + 4 OT LS 0.62E-01 2.7 -26352.2097346835 + 5 OT CG 0.62E-01 6.5 0.00001005 -26352.2098441118 -2.19E-04 + 6 OT LS 0.41E-01 2.6 -26352.2100139695 + 7 OT CG 0.41E-01 6.4 0.00000975 -26352.2100687244 -2.25E-04 + 8 OT LS 0.48E-01 2.6 -26352.2103097950 + 9 OT CG 0.48E-01 6.5 0.00000834 -26352.2103147733 -2.46E-04 + 10 OT LS 0.58E-01 2.6 -26352.2105243441 + 11 OT CG 0.58E-01 6.3 0.00000739 -26352.2105301083 -2.15E-04 + 12 OT LS 0.56E-01 2.6 -26352.2106946229 + 13 OT CG 0.56E-01 6.4 0.00000749 -26352.2106947537 -1.65E-04 + 14 OT LS 0.41E-01 2.6 -26352.2108033841 + 15 OT CG 0.41E-01 6.4 0.00000758 -26352.2108193328 -1.25E-04 + 16 OT LS 0.45E-01 2.6 -26352.2109578613 + 17 OT CG 0.45E-01 6.4 0.00000714 -26352.2109589050 -1.40E-04 + 18 OT LS 0.51E-01 2.6 -26352.2110970799 + 19 OT CG 0.51E-01 6.4 0.00000702 -26352.2110989523 -1.40E-04 + 20 OT LS 0.52E-01 2.6 -26352.2112356830 + 21 OT CG 0.52E-01 6.4 0.00000704 -26352.2112357010 -1.37E-04 + 22 OT LS 0.54E-01 2.6 -26352.2113802891 + 23 OT CG 0.54E-01 6.4 0.00000692 -26352.2113806439 -1.45E-04 + 24 OT LS 0.42E-01 2.6 -26352.2114802623 + 25 OT CG 0.42E-01 6.5 0.00000777 -26352.2114892089 -1.09E-04 + 26 OT LS 0.40E-01 2.7 -26352.2116200324 + 27 OT CG 0.40E-01 6.4 0.00000627 -26352.2116203069 -1.31E-04 + 28 OT LS 0.69E-01 2.7 -26352.2117409484 + 29 OT CG 0.69E-01 6.4 0.00000649 -26352.2117658452 -1.46E-04 + 30 OT LS 0.54E-01 2.7 -26352.2118787092 + 31 OT CG 0.54E-01 6.4 0.00000621 -26352.2118880330 -1.22E-04 + 32 OT LS 0.57E-01 2.6 -26352.2120063999 + 33 OT CG 0.57E-01 6.4 0.00000576 -26352.2120067933 -1.19E-04 + 34 OT LS 0.53E-01 2.6 -26352.2120999056 + 35 OT CG 0.53E-01 6.4 0.00000550 -26352.2121006431 -9.38E-05 + 36 OT LS 0.47E-01 2.6 -26352.2121768334 + 37 OT CG 0.47E-01 6.4 0.00000593 -26352.2121777666 -7.71E-05 + 38 OT LS 0.50E-01 2.6 -26352.2122729442 + Skipping GPU init, should have already been initialized + 39 OT CG 0.50E-01 8.5 0.00000534 -26352.2122733069 -9.55E-05 + Skipping GPU init, should have already been initialized + 40 OT LS 0.44E-01 4.8 -26352.2123389291 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000000000 -0.0000000000 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000002 + Total charge density g-space grids: -0.0000000002 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14750.77432260464047 + Hartree energy: 9513.87534411915112 + Exchange-correlation energy: -4303.65820322340915 + + Total energy: -26352.21233892912278 + + outer SCF iter = 5 RMS gradient = 0.53E-05 energy = -26352.2123389291 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 20.4 0.00000680 -26352.2123403782 -6.71E-05 + 2 OT LS 0.21E-01 2.6 -26352.2119903393 + 3 OT CG 0.21E-01 6.3 0.00000476 -26352.2123933359 -5.30E-05 + 4 OT LS 0.56E-01 2.6 -26352.2124355387 + 5 OT CG 0.56E-01 6.3 0.00000487 -26352.2124622510 -6.89E-05 + 6 OT LS 0.41E-01 2.7 -26352.2125083963 + 7 OT CG 0.41E-01 6.4 0.00000443 -26352.2125152209 -5.30E-05 + 8 OT LS 0.49E-01 2.6 -26352.2125657838 + 9 OT CG 0.49E-01 6.4 0.00000454 -26352.2125669591 -5.17E-05 + 10 OT LS 0.52E-01 2.6 -26352.2126247733 + 11 OT CG 0.52E-01 6.5 0.00000460 -26352.2126250320 -5.81E-05 + 12 OT LS 0.46E-01 2.6 -26352.2126764366 + 13 OT CG 0.46E-01 6.4 0.00000474 -26352.2126774127 -5.24E-05 + 14 OT LS 0.43E-01 2.6 -26352.2127290316 + 15 OT CG 0.43E-01 6.4 0.00000457 -26352.2127293117 -5.19E-05 + 16 OT LS 0.46E-01 2.6 -26352.2127810692 + 17 OT CG 0.46E-01 6.4 0.00000393 -26352.2127813308 -5.20E-05 + 18 OT LS 0.69E-01 2.6 -26352.2128324602 + 19 OT CG 0.69E-01 6.4 0.00000372 -26352.2128387543 -5.74E-05 + 20 OT LS 0.60E-01 2.6 -26352.2128821025 + 21 OT CG 0.60E-01 6.4 0.00000416 -26352.2128832368 -4.45E-05 + 22 OT LS 0.37E-01 2.6 -26352.2129041242 + 23 OT CG 0.37E-01 6.5 0.00000394 -26352.2129174527 -3.42E-05 + 24 OT LS 0.42E-01 2.6 -26352.2129520096 + 25 OT CG 0.42E-01 6.3 0.00000356 -26352.2129525893 -3.51E-05 + 26 OT LS 0.56E-01 2.7 -26352.2129885664 + 27 OT CG 0.56E-01 6.3 0.00000353 -26352.2129909798 -3.84E-05 + 28 OT LS 0.51E-01 2.6 -26352.2130249379 + 29 OT CG 0.51E-01 6.4 0.00000346 -26352.2130252877 -3.43E-05 + 30 OT LS 0.58E-01 2.8 -26352.2130622396 + 31 OT CG 0.58E-01 6.4 0.00000347 -26352.2130628503 -3.76E-05 + 32 OT LS 0.60E-01 2.7 -26352.2131020260 + 33 OT CG 0.60E-01 6.4 0.00000411 -26352.2131020624 -3.92E-05 + 34 OT LS 0.39E-01 2.6 -26352.2131279912 + 35 OT CG 0.39E-01 6.4 0.00000412 -26352.2131379276 -3.59E-05 + 36 OT LS 0.53E-01 2.6 -26352.2131831656 + 37 OT CG 0.53E-01 6.4 0.00000366 -26352.2131862575 -4.83E-05 + 38 OT LS 0.58E-01 2.6 -26352.2132279637 + 39 OT CG 0.58E-01 6.4 0.00000327 -26352.2132283503 -4.21E-05 + 40 OT LS 0.54E-01 2.6 -26352.2132595430 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000004098 -0.0000004098 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000004100 + Total charge density g-space grids: -0.0000004100 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14751.03757873778886 + Hartree energy: 9513.65461304419841 + Exchange-correlation energy: -4303.70164889547323 + + Total energy: -26352.21325954299027 + + outer SCF iter = 6 RMS gradient = 0.33E-05 energy = -26352.2132595430 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 18.2 0.00000476 -26352.2132597240 -3.14E-05 + 2 OT LS 0.22E-01 2.6 -26352.2131034951 + 3 OT CG 0.22E-01 6.2 0.00000297 -26352.2132867412 -2.70E-05 + 4 OT LS 0.67E-01 2.5 -26352.2133042877 + 5 OT CG 0.67E-01 6.3 0.00000326 -26352.2133183267 -3.16E-05 + 6 OT LS 0.50E-01 2.6 -26352.2133442126 + 7 OT CG 0.50E-01 6.4 0.00000371 -26352.2133472161 -2.89E-05 + 8 OT LS 0.35E-01 2.7 -26352.2133674040 + 9 OT CG 0.35E-01 6.5 0.00000305 -26352.2133728012 -2.56E-05 + 10 OT LS 0.53E-01 2.7 -26352.2133961463 + 11 OT CG 0.53E-01 6.4 0.00000262 -26352.2133994911 -2.67E-05 + 12 OT LS 0.57E-01 2.6 -26352.2134205944 + 13 OT CG 0.57E-01 6.4 0.00000267 -26352.2134206855 -2.12E-05 + 14 OT LS 0.45E-01 2.7 -26352.2134366884 + 15 OT CG 0.45E-01 6.4 0.00000268 -26352.2134379400 -1.73E-05 + 16 OT LS 0.46E-01 2.6 -26352.2134557756 + 17 OT CG 0.46E-01 6.4 0.00000272 -26352.2134557844 -1.78E-05 + 18 OT LS 0.44E-01 2.6 -26352.2134731711 + 19 OT CG 0.44E-01 6.4 0.00000259 -26352.2134732144 -1.74E-05 + 20 OT LS 0.55E-01 2.6 -26352.2134923182 + 21 OT CG 0.55E-01 6.4 0.00000264 -26352.2134931581 -1.99E-05 + 22 OT LS 0.57E-01 2.6 -26352.2135145232 + 23 OT CG 0.57E-01 6.3 0.00000261 -26352.2135145452 -2.14E-05 + 24 OT LS 0.51E-01 2.7 -26352.2135330335 + 25 OT CG 0.51E-01 6.4 0.00000311 -26352.2135332982 -1.88E-05 + 26 OT LS 0.37E-01 2.7 -26352.2135493355 + 27 OT CG 0.37E-01 6.4 0.00000268 -26352.2135523172 -1.90E-05 + 28 OT LS 0.64E-01 2.6 -26352.2135724801 + 29 OT CG 0.64E-01 6.3 0.00000279 -26352.2135770804 -2.48E-05 + 30 OT LS 0.56E-01 2.6 -26352.2135999954 + 31 OT CG 0.56E-01 6.4 0.00000274 -26352.2136005241 -2.34E-05 + 32 OT LS 0.59E-01 2.6 -26352.2136241780 + 33 OT CG 0.59E-01 6.4 0.00000271 -26352.2136242283 -2.37E-05 + 34 OT LS 0.51E-01 2.6 -26352.2136439284 + 35 OT CG 0.51E-01 6.4 0.00000267 -26352.2136443828 -2.02E-05 + 36 OT LS 0.50E-01 2.7 -26352.2136637009 + 37 OT CG 0.50E-01 6.4 0.00000284 -26352.2136637052 -1.93E-05 + 38 OT LS 0.60E-01 2.6 -26352.2136890846 + 39 OT CG 0.60E-01 6.4 0.00000283 -26352.2136897974 -2.61E-05 + 40 OT LS 0.47E-01 2.6 -26352.2137084008 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000001077 -0.0000001077 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000001078 + Total charge density g-space grids: -0.0000001078 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14750.84809880882131 + Hartree energy: 9513.81279680293119 + Exchange-correlation energy: -4303.67080158306544 + + Total energy: -26352.21370840082091 + + outer SCF iter = 7 RMS gradient = 0.28E-05 energy = -26352.2137084008 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 18.2 0.00000396 -26352.2137100177 -2.02E-05 + 2 OT LS 0.21E-01 2.6 -26352.2135901961 + 3 OT CG 0.21E-01 6.2 0.00000269 -26352.2137279079 -1.79E-05 + 4 OT LS 0.57E-01 2.6 -26352.2137413434 + 5 OT CG 0.57E-01 6.1 0.00000260 -26352.2137501373 -2.22E-05 + 6 OT LS 0.46E-01 2.6 -26352.2137659862 + 7 OT CG 0.46E-01 6.2 0.00000241 -26352.2137669616 -1.68E-05 + 8 OT LS 0.52E-01 2.6 -26352.2137829657 + 9 OT CG 0.52E-01 6.5 0.00000251 -26352.2137831823 -1.62E-05 + 10 OT LS 0.52E-01 2.7 -26352.2138007796 + 11 OT CG 0.52E-01 6.4 0.00000251 -26352.2138007799 -1.76E-05 + 12 OT LS 0.50E-01 2.6 -26352.2138177567 + 13 OT CG 0.50E-01 6.4 0.00000262 -26352.2138177755 -1.70E-05 + 14 OT LS 0.42E-01 2.6 -26352.2138327701 + 15 OT CG 0.42E-01 6.4 0.00000266 -26352.2138333380 -1.56E-05 + 16 OT LS 0.40E-01 2.6 -26352.2138485206 + 17 OT CG 0.40E-01 6.4 0.00000227 -26352.2138485663 -1.52E-05 + 18 OT LS 0.66E-01 2.6 -26352.2138641164 + 19 OT CG 0.66E-01 6.4 0.00000212 -26352.2138670229 -1.85E-05 + 20 OT LS 0.68E-01 2.6 -26352.2138833374 + 21 OT CG 0.68E-01 6.6 0.00000222 -26352.2138833432 -1.63E-05 + 22 OT LS 0.54E-01 2.6 -26352.2138966149 + 23 OT CG 0.54E-01 6.3 0.00000219 -26352.2138975713 -1.42E-05 + 24 OT LS 0.47E-01 2.7 -26352.2139095221 + 25 OT CG 0.47E-01 6.4 0.00000229 -26352.2139097511 -1.22E-05 + 26 OT LS 0.45E-01 2.6 -26352.2139225624 + 27 OT CG 0.45E-01 6.4 0.00000225 -26352.2139225841 -1.28E-05 + 28 OT LS 0.45E-01 2.6 -26352.2139349561 + 29 OT CG 0.45E-01 6.3 0.00000224 -26352.2139349561 -1.24E-05 + 30 OT LS 0.56E-01 2.6 -26352.2139494778 + 31 OT CG 0.56E-01 6.4 0.00000223 -26352.2139500127 -1.51E-05 + 32 OT LS 0.68E-01 2.6 -26352.2139676361 + 33 OT CG 0.68E-01 6.5 0.00000261 -26352.2139682392 -1.82E-05 + 34 OT LS 0.46E-01 2.6 -26352.2139809611 + 35 OT CG 0.46E-01 6.3 0.00000301 -26352.2139850222 -1.68E-05 + 36 OT LS 0.44E-01 2.6 -26352.2140063293 + 37 OT CG 0.44E-01 6.4 0.00000265 -26352.2140063700 -2.13E-05 + 38 OT LS 0.57E-01 2.6 -26352.2140266987 + 39 OT CG 0.57E-01 6.4 0.00000249 -26352.2140278525 -2.15E-05 + 40 OT LS 0.55E-01 2.6 -26352.2140463150 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000000700 -0.0000000700 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000701 + Total charge density g-space grids: -0.0000000701 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14751.02774211970973 + Hartree energy: 9513.66248223233561 + Exchange-correlation energy: -4303.70046823756911 + + Total energy: -26352.21404631502810 + + outer SCF iter = 8 RMS gradient = 0.25E-05 energy = -26352.2140463150 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 18.5 0.00000366 -26352.2140463301 -1.85E-05 + 2 OT LS 0.24E-01 2.6 -26352.2139668749 + 3 OT CG 0.24E-01 6.4 0.00000239 -26352.2140633813 -1.71E-05 + 4 OT LS 0.63E-01 2.6 -26352.2140752021 + 5 OT CG 0.63E-01 6.2 0.00000254 -26352.2140827624 -1.94E-05 + 6 OT LS 0.56E-01 2.6 -26352.2141018324 + 7 OT CG 0.56E-01 6.3 0.00000283 -26352.2141021407 -1.94E-05 + 8 OT LS 0.36E-01 2.6 -26352.2141127180 + 9 OT CG 0.36E-01 6.4 0.00000251 -26352.2141175671 -1.54E-05 + 10 OT LS 0.47E-01 2.6 -26352.2141324889 + 11 OT CG 0.47E-01 6.3 0.00000215 -26352.2141333269 -1.58E-05 + 12 OT LS 0.54E-01 2.6 -26352.2141464758 + 13 OT CG 0.54E-01 6.4 0.00000209 -26352.2141467111 -1.34E-05 + 14 OT LS 0.50E-01 2.6 -26352.2141584845 + 15 OT CG 0.50E-01 6.4 0.00000211 -26352.2141585484 -1.18E-05 + 16 OT LS 0.47E-01 2.7 -26352.2141696423 + 17 OT CG 0.47E-01 6.4 0.00000223 -26352.2141697019 -1.12E-05 + 18 OT LS 0.41E-01 2.6 -26352.2141805900 + 19 OT CG 0.41E-01 6.4 0.00000204 -26352.2141807838 -1.11E-05 + 20 OT LS 0.60E-01 2.6 -26352.2141928481 + 21 OT CG 0.60E-01 6.3 0.00000211 -26352.2141941070 -1.33E-05 + 22 OT LS 0.59E-01 2.7 -26352.2142080720 + 23 OT CG 0.59E-01 6.4 0.00000207 -26352.2142080761 -1.40E-05 + 24 OT LS 0.64E-01 2.6 -26352.2142227582 + 25 OT CG 0.64E-01 6.4 0.00000221 -26352.2142228811 -1.48E-05 + 26 OT LS 0.55E-01 2.6 -26352.2142368604 + 27 OT CG 0.55E-01 6.4 0.00000220 -26352.2142373134 -1.44E-05 + 28 OT LS 0.65E-01 2.6 -26352.2142538957 + 29 OT CG 0.65E-01 6.4 0.00000235 -26352.2142543550 -1.70E-05 + 30 OT LS 0.44E-01 2.6 -26352.2142640420 + 31 OT CG 0.44E-01 6.3 0.00000254 -26352.2142673218 -1.30E-05 + 32 OT LS 0.42E-01 2.6 -26352.2142818258 + 33 OT CG 0.42E-01 6.4 0.00000224 -26352.2142818487 -1.45E-05 + 34 OT LS 0.53E-01 2.7 -26352.2142955420 + 35 OT CG 0.53E-01 6.4 0.00000225 -26352.2142961623 -1.43E-05 + 36 OT LS 0.47E-01 2.7 -26352.2143087703 + 37 OT CG 0.47E-01 6.4 0.00000244 -26352.2143089815 -1.28E-05 + 38 OT LS 0.58E-01 2.6 -26352.2143268499 + 39 OT CG 0.58E-01 6.4 0.00000239 -26352.2143275453 -1.86E-05 + 40 OT LS 0.54E-01 2.6 -26352.2143442023 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000000553 -0.0000000553 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000555 + Total charge density g-space grids: -0.0000000555 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14750.87742494075792 + Hartree energy: 9513.78807396868433 + Exchange-correlation energy: -4303.67604068224045 + + Total energy: -26352.21434420230071 + + outer SCF iter = 9 RMS gradient = 0.24E-05 energy = -26352.2143442023 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 18.3 0.00000362 -26352.2143442796 -1.67E-05 + 2 OT LS 0.21E-01 2.6 -26352.2142416617 + 3 OT CG 0.21E-01 6.2 0.00000239 -26352.2143590541 -1.48E-05 + 4 OT LS 0.53E-01 2.6 -26352.2143693927 + 5 OT CG 0.53E-01 6.2 0.00000234 -26352.2143752780 -1.62E-05 + 6 OT LS 0.46E-01 2.6 -26352.2143885049 + 7 OT CG 0.46E-01 6.3 0.00000207 -26352.2143888103 -1.35E-05 + 8 OT LS 0.56E-01 2.6 -26352.2144013712 + 9 OT CG 0.56E-01 6.3 0.00000228 -26352.2144018072 -1.30E-05 + 10 OT LS 0.44E-01 2.6 -26352.2144132484 + 11 OT CG 0.44E-01 6.4 0.00000234 -26352.2144141593 -1.24E-05 + 12 OT LS 0.47E-01 2.6 -26352.2144278603 + 13 OT CG 0.47E-01 6.3 0.00000227 -26352.2144278972 -1.37E-05 + 14 OT LS 0.49E-01 2.6 -26352.2144413797 + 15 OT CG 0.49E-01 6.4 0.00000235 -26352.2144414077 -1.35E-05 + 16 OT LS 0.43E-01 2.6 -26352.2144541217 + 17 OT CG 0.43E-01 6.5 0.00000204 -26352.2144543212 -1.29E-05 + 18 OT LS 0.68E-01 2.6 -26352.2144675097 + 19 OT CG 0.68E-01 6.5 0.00000193 -26352.2144694517 -1.51E-05 + 20 OT LS 0.68E-01 2.6 -26352.2144829767 + 21 OT CG 0.68E-01 6.4 0.00000197 -26352.2144829767 -1.35E-05 + 22 OT LS 0.60E-01 2.6 -26352.2144952542 + 23 OT CG 0.60E-01 6.4 0.00000192 -26352.2144954585 -1.25E-05 + 24 OT LS 0.50E-01 2.6 -26352.2145051772 + 25 OT CG 0.50E-01 6.3 0.00000213 -26352.2145055297 -1.01E-05 + 26 OT LS 0.41E-01 2.6 -26352.2145150015 + 27 OT CG 0.41E-01 6.4 0.00000200 -26352.2145155490 -1.00E-05 + 28 OT LS 0.50E-01 2.6 -26352.2145259039 + 29 OT CG 0.50E-01 6.4 0.00000198 -26352.2145262265 -1.07E-05 + 30 OT LS 0.57E-01 2.7 -26352.2145379571 + 31 OT CG 0.57E-01 6.4 0.00000204 -26352.2145381429 -1.19E-05 + 32 OT LS 0.62E-01 2.6 -26352.2145519283 + 33 OT CG 0.62E-01 6.4 0.00000231 -26352.2145520456 -1.39E-05 + 34 OT LS 0.49E-01 2.6 -26352.2145650174 + 35 OT CG 0.49E-01 6.5 0.00000261 -26352.2145660775 -1.40E-05 + 36 OT LS 0.43E-01 2.6 -26352.2145816057 + 37 OT CG 0.43E-01 6.5 0.00000240 -26352.2145818852 -1.58E-05 + 38 OT LS 0.49E-01 2.6 -26352.2145969361 + 39 OT CG 0.49E-01 6.3 0.00000224 -26352.2145971713 -1.53E-05 + 40 OT LS 0.53E-01 2.6 -26352.2146115162 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000000421 -0.0000000421 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000423 + Total charge density g-space grids: -0.0000000423 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14751.02813360521577 + Hartree energy: 9513.66195534289363 + Exchange-correlation energy: -4303.70089803476640 + + Total energy: -26352.21461151616313 + + outer SCF iter = 10 RMS gradient = 0.22E-05 energy = -26352.2146115162 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 18.2 0.00000296 -26352.2146116005 -1.44E-05 + 2 OT LS 0.28E-01 2.6 -26352.2145809014 + 3 OT CG 0.28E-01 6.2 0.00000219 -26352.2146250586 -1.35E-05 + 4 OT LS 0.54E-01 2.6 -26352.2146358674 + 5 OT CG 0.54E-01 6.1 0.00000231 -26352.2146389686 -1.39E-05 + 6 OT LS 0.52E-01 2.6 -26352.2146538112 + 7 OT CG 0.52E-01 6.2 0.00000247 -26352.2146538425 -1.49E-05 + 8 OT LS 0.40E-01 2.6 -26352.2146657550 + 9 OT CG 0.40E-01 6.4 0.00000225 -26352.2146669263 -1.31E-05 + 10 OT LS 0.45E-01 2.6 -26352.2146790072 + 11 OT CG 0.45E-01 6.5 0.00000199 -26352.2146791758 -1.22E-05 + 12 OT LS 0.50E-01 2.7 -26352.2146898285 + 13 OT CG 0.50E-01 6.5 0.00000189 -26352.2146899512 -1.08E-05 + 14 OT LS 0.52E-01 2.6 -26352.2146999739 + 15 OT CG 0.52E-01 6.5 0.00000189 -26352.2146999870 -1.00E-05 + 16 OT LS 0.48E-01 2.6 -26352.2147090319 + 17 OT CG 0.48E-01 6.5 0.00000206 -26352.2147091186 -9.13E-06 + 18 OT LS 0.40E-01 2.6 -26352.2147178709 + 19 OT CG 0.40E-01 6.4 0.00000184 -26352.2147182197 -9.10E-06 + 20 OT LS 0.61E-01 2.6 -26352.2147279976 + 21 OT CG 0.61E-01 6.4 0.00000189 -26352.2147293774 -1.12E-05 + 22 OT LS 0.59E-01 2.6 -26352.2147408039 + 23 OT CG 0.59E-01 6.5 0.00000193 -26352.2147408186 -1.14E-05 + 24 OT LS 0.52E-01 2.6 -26352.2147510468 + 25 OT CG 0.52E-01 6.5 0.00000219 -26352.2147512454 -1.04E-05 + 26 OT LS 0.40E-01 2.6 -26352.2147606784 + 27 OT CG 0.40E-01 6.5 0.00000205 -26352.2147616080 -1.04E-05 + 28 OT LS 0.51E-01 2.6 -26352.2147726740 + 29 OT CG 0.51E-01 6.4 0.00000217 -26352.2147732410 -1.16E-05 + 30 OT LS 0.50E-01 2.6 -26352.2147857818 + 31 OT CG 0.50E-01 6.4 0.00000197 -26352.2147857989 -1.26E-05 + 32 OT LS 0.66E-01 2.7 -26352.2147986385 + 33 OT CG 0.66E-01 6.4 0.00000188 -26352.2147994536 -1.37E-05 + 34 OT LS 0.63E-01 2.6 -26352.2148114923 + 35 OT CG 0.63E-01 6.5 0.00000188 -26352.2148115100 -1.21E-05 + 36 OT LS 0.54E-01 2.7 -26352.2148213786 + 37 OT CG 0.54E-01 6.5 0.00000216 -26352.2148217104 -1.02E-05 + 38 OT LS 0.52E-01 2.6 -26352.2148346350 + 39 OT CG 0.52E-01 6.4 0.00000211 -26352.2148346514 -1.29E-05 + 40 OT LS 0.53E-01 2.7 -26352.2148472571 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000000292 -0.0000000292 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000294 + Total charge density g-space grids: -0.0000000294 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14750.90063104315595 + Hartree energy: 9513.76846847911474 + Exchange-correlation energy: -4303.68014434984889 + + Total energy: -26352.21484725707705 + + outer SCF iter = 11 RMS gradient = 0.21E-05 energy = -26352.2148472571 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 18.2 0.00000300 -26352.2148472619 -1.26E-05 + 2 OT LS 0.24E-01 2.5 -26352.2147933021 + 3 OT CG 0.24E-01 6.2 0.00000211 -26352.2148586833 -1.14E-05 + 4 OT LS 0.48E-01 2.5 -26352.2148672171 + 5 OT CG 0.48E-01 6.2 0.00000207 -26352.2148701931 -1.15E-05 + 6 OT LS 0.45E-01 2.6 -26352.2148805144 + 7 OT CG 0.45E-01 6.2 0.00000176 -26352.2148805571 -1.04E-05 + 8 OT LS 0.68E-01 2.6 -26352.2148905525 + 9 OT CG 0.68E-01 6.3 0.00000184 -26352.2148917966 -1.12E-05 + 10 OT LS 0.62E-01 2.6 -26352.2149029571 + 11 OT CG 0.62E-01 6.4 0.00000203 -26352.2149030484 -1.13E-05 + 12 OT LS 0.46E-01 2.7 -26352.2149119503 + 13 OT CG 0.46E-01 6.4 0.00000202 -26352.2149131908 -1.01E-05 + 14 OT LS 0.53E-01 2.7 -26352.2149246459 + 15 OT CG 0.53E-01 6.3 0.00000195 -26352.2149248650 -1.17E-05 + 16 OT LS 0.42E-01 2.6 -26352.2149328718 + 17 OT CG 0.42E-01 6.4 0.00000208 -26352.2149334631 -8.60E-06 + 18 OT LS 0.42E-01 2.6 -26352.2149433377 + 19 OT CG 0.42E-01 6.5 0.00000179 -26352.2149433378 -9.87E-06 + 20 OT LS 0.59E-01 2.7 -26352.2149526443 + 21 OT CG 0.59E-01 6.5 0.00000177 -26352.2149534444 -1.01E-05 + 22 OT LS 0.58E-01 2.6 -26352.2149631431 + 23 OT CG 0.58E-01 6.4 0.00000170 -26352.2149631474 -9.70E-06 + 24 OT LS 0.54E-01 2.6 -26352.2149714786 + 25 OT CG 0.54E-01 6.4 0.00000177 -26352.2149715258 -8.38E-06 + 26 OT LS 0.49E-01 2.6 -26352.2149797363 + 27 OT CG 0.49E-01 6.4 0.00000179 -26352.2149798061 -8.28E-06 + 28 OT LS 0.42E-01 2.6 -26352.2149869310 + 29 OT CG 0.42E-01 6.4 0.00000180 -26352.2149871262 -7.32E-06 + 30 OT LS 0.50E-01 2.6 -26352.2149956581 + 31 OT CG 0.50E-01 6.4 0.00000174 -26352.2149958834 -8.76E-06 + 32 OT LS 0.66E-01 2.7 -26352.2150060993 + 33 OT CG 0.66E-01 6.4 0.00000188 -26352.2150067220 -1.08E-05 + 34 OT LS 0.64E-01 2.6 -26352.2150188784 + 35 OT CG 0.64E-01 6.4 0.00000210 -26352.2150188935 -1.22E-05 + 36 OT LS 0.47E-01 2.6 -26352.2150287861 + 37 OT CG 0.47E-01 6.3 0.00000211 -26352.2150301645 -1.13E-05 + 38 OT LS 0.40E-01 2.6 -26352.2150393769 + 39 OT CG 0.40E-01 6.4 0.00000196 -26352.2150397081 -9.54E-06 + 40 OT LS 0.49E-01 2.6 -26352.2150495068 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000000183 -0.0000000183 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000184 + Total charge density g-space grids: -0.0000000184 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14751.02209769213732 + Hartree energy: 9513.66677713576064 + Exchange-correlation energy: -4303.70012190521538 + + Total energy: -26352.21504950681992 + + outer SCF iter = 12 RMS gradient = 0.20E-05 energy = -26352.2150495068 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 18.3 0.00000249 -26352.2150498732 -1.02E-05 + 2 OT LS 0.29E-01 2.6 -26352.2150290787 + 3 OT CG 0.29E-01 6.2 0.00000190 -26352.2150594928 -9.62E-06 + 4 OT LS 0.46E-01 2.6 -26352.2150671716 + 5 OT CG 0.46E-01 6.3 0.00000202 -26352.2150683731 -8.88E-06 + 6 OT LS 0.48E-01 2.6 -26352.2150788434 + 7 OT CG 0.48E-01 6.2 0.00000201 -26352.2150788648 -1.05E-05 + 8 OT LS 0.51E-01 2.6 -26352.2150898318 + 9 OT CG 0.51E-01 6.3 0.00000181 -26352.2150898680 -1.10E-05 + 10 OT LS 0.54E-01 2.6 -26352.2150992483 + 11 OT CG 0.54E-01 6.4 0.00000169 -26352.2150992765 -9.41E-06 + 12 OT LS 0.49E-01 2.7 -26352.2151067819 + 13 OT CG 0.49E-01 6.4 0.00000168 -26352.2151068382 -7.56E-06 + 14 OT LS 0.46E-01 2.6 -26352.2151137078 + 15 OT CG 0.46E-01 6.4 0.00000163 -26352.2151137526 -6.91E-06 + 16 OT LS 0.50E-01 2.6 -26352.2151208492 + 17 OT CG 0.50E-01 6.4 0.00000171 -26352.2151208960 -7.14E-06 + 18 OT LS 0.43E-01 2.7 -26352.2151274626 + 19 OT CG 0.43E-01 6.4 0.00000161 -26352.2151276328 -6.74E-06 + 20 OT LS 0.57E-01 2.6 -26352.2151351054 + 21 OT CG 0.57E-01 6.4 0.00000165 -26352.2151356001 -7.97E-06 + 22 OT LS 0.56E-01 2.7 -26352.2151438427 + 23 OT CG 0.56E-01 6.4 0.00000165 -26352.2151438437 -8.24E-06 + 24 OT LS 0.54E-01 2.6 -26352.2151517035 + 25 OT CG 0.54E-01 6.4 0.00000182 -26352.2151517264 -7.88E-06 + 26 OT LS 0.43E-01 2.7 -26352.2151589037 + 27 OT CG 0.43E-01 6.5 0.00000178 -26352.2151593740 -7.65E-06 + 28 OT LS 0.46E-01 2.6 -26352.2151671965 + 29 OT CG 0.46E-01 6.3 0.00000187 -26352.2151672370 -7.86E-06 + 30 OT LS 0.48E-01 2.7 -26352.2151761831 + 31 OT CG 0.48E-01 6.3 0.00000164 -26352.2151761900 -8.95E-06 + 32 OT LS 0.67E-01 2.6 -26352.2151850924 + 33 OT CG 0.67E-01 6.4 0.00000155 -26352.2151859190 -9.73E-06 + 34 OT LS 0.67E-01 2.6 -26352.2151945169 + 35 OT CG 0.67E-01 6.4 0.00000150 -26352.2151945175 -8.60E-06 + 36 OT LS 0.62E-01 2.6 -26352.2152020395 + 37 OT CG 0.62E-01 6.4 0.00000177 -26352.2152020783 -7.56E-06 + 38 OT LS 0.49E-01 2.6 -26352.2152096711 + 39 OT CG 0.49E-01 6.4 0.00000177 -26352.2152102910 -8.21E-06 + 40 OT LS 0.49E-01 2.7 -26352.2152184850 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000000115 -0.0000000115 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000117 + Total charge density g-space grids: -0.0000000117 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14750.91865922514626 + Hartree energy: 9513.75318030617746 + Exchange-correlation energy: -4303.68325558686865 + + Total energy: -26352.21521848504926 + + outer SCF iter = 13 RMS gradient = 0.18E-05 energy = -26352.2152184850 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 18.3 0.00000248 -26352.2152184851 -8.19E-06 + 2 OT LS 0.24E-01 2.6 -26352.2151814142 + 3 OT CG 0.24E-01 6.2 0.00000172 -26352.2152262807 -7.80E-06 + 4 OT LS 0.47E-01 2.5 -26352.2152319476 + 5 OT CG 0.47E-01 6.3 0.00000170 -26352.2152338688 -7.59E-06 + 6 OT LS 0.45E-01 2.5 -26352.2152408565 + 7 OT CG 0.45E-01 6.2 0.00000143 -26352.2152408738 -7.00E-06 + 8 OT LS 0.71E-01 2.5 -26352.2152476679 + 9 OT CG 0.71E-01 6.3 0.00000147 -26352.2152486924 -7.82E-06 + 10 OT LS 0.74E-01 2.6 -26352.2152572870 + 11 OT CG 0.74E-01 6.5 0.00000156 -26352.2152573063 -8.61E-06 + 12 OT LS 0.57E-01 2.7 -26352.2152640872 + 13 OT CG 0.57E-01 6.4 0.00000179 -26352.2152647585 -7.45E-06 + 14 OT LS 0.39E-01 2.6 -26352.2152699207 + 15 OT CG 0.39E-01 6.4 0.00000164 -26352.2152714287 -6.67E-06 + 16 OT LS 0.46E-01 2.6 -26352.2152779156 + 17 OT CG 0.46E-01 6.4 0.00000163 -26352.2152780785 -6.65E-06 + 18 OT LS 0.48E-01 2.6 -26352.2152848703 + 19 OT CG 0.48E-01 6.4 0.00000149 -26352.2152848782 -6.80E-06 + 20 OT LS 0.57E-01 2.6 -26352.2152914869 + 21 OT CG 0.57E-01 6.5 0.00000148 -26352.2152916684 -6.79E-06 + 22 OT LS 0.54E-01 2.6 -26352.2152980351 + 23 OT CG 0.54E-01 6.3 0.00000143 -26352.2152980478 -6.38E-06 + 24 OT LS 0.48E-01 2.6 -26352.2153032965 + 25 OT CG 0.48E-01 6.4 0.00000151 -26352.2153033808 -5.33E-06 + 26 OT LS 0.45E-01 2.6 -26352.2153088795 + 27 OT CG 0.45E-01 6.4 0.00000143 -26352.2153089056 -5.52E-06 + 28 OT LS 0.47E-01 2.6 -26352.2153141469 + 29 OT CG 0.47E-01 6.4 0.00000146 -26352.2153141590 -5.25E-06 + 30 OT LS 0.49E-01 2.6 -26352.2153197712 + 31 OT CG 0.49E-01 6.5 0.00000145 -26352.2153197765 -5.62E-06 + 32 OT LS 0.60E-01 2.6 -26352.2153263965 + 33 OT CG 0.60E-01 6.4 0.00000154 -26352.2153266367 -6.86E-06 + 34 OT LS 0.61E-01 2.6 -26352.2153343663 + 35 OT CG 0.61E-01 6.4 0.00000169 -26352.2153343672 -7.73E-06 + 36 OT LS 0.46E-01 2.6 -26352.2153407314 + 37 OT CG 0.46E-01 6.4 0.00000167 -26352.2153414613 -7.09E-06 + 38 OT LS 0.40E-01 2.7 -26352.2153473486 + 39 OT CG 0.40E-01 6.4 0.00000154 -26352.2153474903 -6.03E-06 + 40 OT LS 0.49E-01 2.7 -26352.2153536075 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000000061 -0.0000000061 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000062 + Total charge density g-space grids: -0.0000000062 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14751.01419182541576 + Hartree energy: 9513.67319665759351 + Exchange-correlation energy: -4303.69893966102063 + + Total energy: -26352.21535360751295 + + outer SCF iter = 14 RMS gradient = 0.15E-05 energy = -26352.2153536075 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 18.9 0.00000194 -26352.2153538406 -6.35E-06 + 2 OT LS 0.30E-01 2.7 -26352.2153431461 + 3 OT CG 0.30E-01 6.2 0.00000149 -26352.2153599248 -6.08E-06 + 4 OT LS 0.47E-01 2.7 -26352.2153648240 + 5 OT CG 0.47E-01 6.2 0.00000161 -26352.2153655317 -5.61E-06 + 6 OT LS 0.47E-01 2.6 -26352.2153720112 + 7 OT CG 0.47E-01 6.2 0.00000161 -26352.2153720113 -6.48E-06 + 8 OT LS 0.50E-01 2.6 -26352.2153788879 + 9 OT CG 0.50E-01 6.2 0.00000144 -26352.2153789161 -6.90E-06 + 10 OT LS 0.53E-01 2.6 -26352.2153848562 + 11 OT CG 0.53E-01 6.4 0.00000135 -26352.2153848839 -5.97E-06 + 12 OT LS 0.49E-01 2.6 -26352.2153896562 + 13 OT CG 0.49E-01 6.4 0.00000135 -26352.2153896945 -4.81E-06 + 14 OT LS 0.45E-01 2.6 -26352.2153940821 + 15 OT CG 0.45E-01 6.5 0.00000131 -26352.2153941111 -4.42E-06 + 16 OT LS 0.50E-01 2.7 -26352.2153986672 + 17 OT CG 0.50E-01 6.4 0.00000137 -26352.2153986998 -4.59E-06 + 18 OT LS 0.43E-01 2.6 -26352.2154029490 + 19 OT CG 0.43E-01 6.4 0.00000129 -26352.2154030407 -4.34E-06 + 20 OT LS 0.57E-01 2.7 -26352.2154078544 + 21 OT CG 0.57E-01 6.4 0.00000132 -26352.2154081669 -5.13E-06 + 22 OT LS 0.56E-01 2.6 -26352.2154134252 + 23 OT CG 0.56E-01 6.4 0.00000132 -26352.2154134266 -5.26E-06 + 24 OT LS 0.54E-01 2.7 -26352.2154184775 + 25 OT CG 0.54E-01 6.4 0.00000144 -26352.2154184874 -5.06E-06 + 26 OT LS 0.44E-01 2.6 -26352.2154230609 + 27 OT CG 0.44E-01 6.5 0.00000141 -26352.2154233454 -4.86E-06 + 28 OT LS 0.46E-01 2.7 -26352.2154282386 + 29 OT CG 0.46E-01 6.4 0.00000149 -26352.2154282489 -4.90E-06 + 30 OT LS 0.46E-01 2.6 -26352.2154337569 + 31 OT CG 0.46E-01 6.4 0.00000129 -26352.2154337584 -5.51E-06 + 32 OT LS 0.66E-01 2.7 -26352.2154391944 + 33 OT CG 0.66E-01 6.3 0.00000121 -26352.2154397406 -5.98E-06 + 34 OT LS 0.67E-01 2.6 -26352.2154449641 + 35 OT CG 0.67E-01 6.5 0.00000116 -26352.2154449642 -5.22E-06 + 36 OT LS 0.63E-01 2.6 -26352.2154495039 + 37 OT CG 0.63E-01 6.5 0.00000136 -26352.2154495226 -4.56E-06 + 38 OT LS 0.48E-01 2.6 -26352.2154539040 + 39 OT CG 0.48E-01 6.5 0.00000136 -26352.2154543427 -4.82E-06 + 40 OT LS 0.48E-01 2.6 -26352.2154591635 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000000033 -0.0000000033 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000034 + Total charge density g-space grids: -0.0000000034 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14750.93575514525037 + Hartree energy: 9513.73874222216546 + Exchange-correlation energy: -4303.68615410137136 + + Total energy: -26352.21545916346076 + + outer SCF iter = 15 RMS gradient = 0.14E-05 energy = -26352.2154591635 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 18.2 0.00000192 -26352.2154591635 -4.82E-06 + 2 OT LS 0.23E-01 2.6 -26352.2154364802 + 3 OT CG 0.23E-01 6.2 0.00000132 -26352.2154637953 -4.63E-06 + 4 OT LS 0.47E-01 2.6 -26352.2154671025 + 5 OT CG 0.47E-01 6.2 0.00000130 -26352.2154682569 -4.46E-06 + 6 OT LS 0.45E-01 2.6 -26352.2154723895 + 7 OT CG 0.45E-01 6.3 0.00000110 -26352.2154724000 -4.14E-06 + 8 OT LS 0.71E-01 2.6 -26352.2154764361 + 9 OT CG 0.71E-01 6.2 0.00000113 -26352.2154770544 -4.65E-06 + 10 OT LS 0.75E-01 2.7 -26352.2154821887 + 11 OT CG 0.75E-01 6.3 0.00000121 -26352.2154822004 -5.15E-06 + 12 OT LS 0.55E-01 2.6 -26352.2154859680 + 13 OT CG 0.55E-01 6.3 0.00000140 -26352.2154865419 -4.34E-06 + 14 OT LS 0.38E-01 2.6 -26352.2154898061 + 15 OT CG 0.38E-01 6.4 0.00000126 -26352.2154905848 -4.04E-06 + 16 OT LS 0.48E-01 2.6 -26352.2154945062 + 17 OT CG 0.48E-01 6.4 0.00000125 -26352.2154946671 -4.08E-06 + 18 OT LS 0.49E-01 2.6 -26352.2154988039 + 19 OT CG 0.49E-01 6.5 0.00000115 -26352.2154988074 -4.14E-06 + 20 OT LS 0.57E-01 2.7 -26352.2155027986 + 21 OT CG 0.57E-01 6.4 0.00000114 -26352.2155028776 -4.07E-06 + 22 OT LS 0.55E-01 2.7 -26352.2155067008 + 23 OT CG 0.55E-01 6.4 0.00000111 -26352.2155067079 -3.83E-06 + 24 OT LS 0.48E-01 2.6 -26352.2155098424 + 25 OT CG 0.48E-01 6.3 0.00000116 -26352.2155098941 -3.19E-06 + 26 OT LS 0.45E-01 2.6 -26352.2155131647 + 27 OT CG 0.45E-01 6.3 0.00000110 -26352.2155131789 -3.28E-06 + 28 OT LS 0.47E-01 2.6 -26352.2155162756 + 29 OT CG 0.47E-01 6.4 0.00000112 -26352.2155162813 -3.10E-06 + 30 OT LS 0.49E-01 2.6 -26352.2155195735 + 31 OT CG 0.49E-01 6.4 0.00000111 -26352.2155195774 -3.30E-06 + 32 OT LS 0.60E-01 2.6 -26352.2155234347 + 33 OT CG 0.60E-01 6.4 0.00000116 -26352.2155235697 -3.99E-06 + 34 OT LS 0.63E-01 2.6 -26352.2155281329 + 35 OT CG 0.63E-01 6.4 0.00000124 -26352.2155281419 -4.57E-06 + 36 OT LS 0.52E-01 2.6 -26352.2155322393 + 37 OT CG 0.52E-01 6.4 0.00000119 -26352.2155324411 -4.30E-06 + 38 OT LS 0.45E-01 2.6 -26352.2155358164 + 39 OT CG 0.45E-01 6.4 0.00000117 -26352.2155358955 -3.45E-06 + 40 OT LS 0.47E-01 2.6 -26352.2155393055 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000000017 -0.0000000017 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000018 + Total charge density g-space grids: -0.0000000018 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14751.00855640847476 + Hartree energy: 9513.67781018274036 + Exchange-correlation energy: -4303.69810346720533 + + Total energy: -26352.21553930549635 + + outer SCF iter = 16 RMS gradient = 0.12E-05 energy = -26352.2155393055 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 18.4 0.00000163 -26352.2155393097 -3.41E-06 + 2 OT LS 0.23E-01 2.6 -26352.2155222389 + 3 OT CG 0.23E-01 6.2 0.00000113 -26352.2155425993 -3.29E-06 + 4 OT LS 0.47E-01 2.5 -26352.2155449782 + 5 OT CG 0.47E-01 6.2 0.00000115 -26352.2155458019 -3.20E-06 + 6 OT LS 0.55E-01 2.5 -26352.2155496064 + 7 OT CG 0.55E-01 6.2 0.00000117 -26352.2155497036 -3.90E-06 + 8 OT LS 0.54E-01 2.6 -26352.2155537157 + 9 OT CG 0.54E-01 6.3 0.00000108 -26352.2155537175 -4.01E-06 + 10 OT LS 0.54E-01 2.6 -26352.2155571137 + 11 OT CG 0.54E-01 6.2 0.00000102 -26352.2155571137 -3.40E-06 + 12 OT LS 0.49E-01 2.6 -26352.2155598261 + 13 OT CG 0.49E-01 6.3 0.00000101 -26352.2155598544 -2.74E-06 + 14 OT LS 0.46E-01 2.6 -26352.2155623587 + 15 OT CG 0.46E-01 6.4 0.00000099 -26352.2155623745 -2.52E-06 + 16 OT LS 0.50E-01 2.6 -26352.2155649777 + 17 OT CG 0.50E-01 6.3 0.00000103 -26352.2155649943 -2.62E-06 + 18 OT LS 0.44E-01 2.6 -26352.2155674227 + 19 OT CG 0.44E-01 6.4 0.00000097 -26352.2155674711 -2.48E-06 + 20 OT LS 0.57E-01 2.6 -26352.2155702206 + 21 OT CG 0.57E-01 6.4 0.00000099 -26352.2155703917 -2.92E-06 + 22 OT LS 0.56E-01 2.6 -26352.2155733638 + 23 OT CG 0.56E-01 6.4 0.00000099 -26352.2155733652 -2.97E-06 + 24 OT LS 0.54E-01 2.6 -26352.2155762150 + 25 OT CG 0.54E-01 6.4 0.00000108 -26352.2155762212 -2.86E-06 + 26 OT LS 0.43E-01 2.6 -26352.2155788030 + 27 OT CG 0.43E-01 6.5 0.00000106 -26352.2155789583 -2.74E-06 + 28 OT LS 0.45E-01 2.7 -26352.2155817038 + 29 OT CG 0.45E-01 6.5 0.00000111 -26352.2155817097 -2.75E-06 + 30 OT LS 0.47E-01 2.7 -26352.2155847945 + 31 OT CG 0.47E-01 6.5 0.00000096 -26352.2155847970 -3.09E-06 + 32 OT LS 0.66E-01 2.6 -26352.2155878184 + 33 OT CG 0.66E-01 6.4 0.00000089 -26352.2155881091 -3.31E-06 + 34 OT LS 0.67E-01 2.6 -26352.2155909738 + 35 OT CG 0.67E-01 6.3 0.00000086 -26352.2155909740 -2.86E-06 + 36 OT LS 0.63E-01 2.7 -26352.2155934380 + 37 OT CG 0.63E-01 6.4 0.00000100 -26352.2155934487 -2.47E-06 + 38 OT LS 0.48E-01 2.6 -26352.2155957916 + 39 OT CG 0.48E-01 6.5 0.00000100 -26352.2155960435 -2.59E-06 + 40 OT LS 0.48E-01 2.6 -26352.2155986315 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000000007 -0.0000000007 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000008 + Total charge density g-space grids: -0.0000000008 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14750.95088833630143 + Hartree energy: 9513.72603893492851 + Exchange-correlation energy: -4303.68872347321485 + + Total energy: -26352.21559863149014 + + outer SCF iter = 17 RMS gradient = 0.10E-05 energy = -26352.2155986315 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 18.2 0.00000141 -26352.2155986317 -2.59E-06 + 2 OT LS 0.23E-01 2.6 -26352.2155862906 + 3 OT CG 0.23E-01 6.2 0.00000097 -26352.2156011275 -2.50E-06 + 4 OT LS 0.48E-01 2.6 -26352.2156028990 + 5 OT CG 0.48E-01 6.2 0.00000096 -26352.2156035289 -2.40E-06 + 6 OT LS 0.45E-01 2.6 -26352.2156057566 + 7 OT CG 0.45E-01 6.2 0.00000081 -26352.2156057639 -2.23E-06 + 8 OT LS 0.72E-01 2.6 -26352.2156079438 + 9 OT CG 0.72E-01 6.2 0.00000083 -26352.2156082896 -2.53E-06 + 10 OT LS 0.75E-01 2.6 -26352.2156110828 + 11 OT CG 0.75E-01 6.2 0.00000090 -26352.2156110890 -2.80E-06 + 12 OT LS 0.54E-01 2.7 -26352.2156130855 + 13 OT CG 0.54E-01 6.2 0.00000104 -26352.2156134370 -2.35E-06 + 14 OT LS 0.38E-01 2.6 -26352.2156152494 + 15 OT CG 0.38E-01 6.5 0.00000093 -26352.2156156548 -2.22E-06 + 16 OT LS 0.48E-01 2.7 -26352.2156178037 + 17 OT CG 0.48E-01 6.5 0.00000092 -26352.2156179065 -2.25E-06 + 18 OT LS 0.49E-01 2.7 -26352.2156201773 + 19 OT CG 0.49E-01 6.4 0.00000085 -26352.2156201786 -2.27E-06 + 20 OT LS 0.57E-01 2.6 -26352.2156223555 + 21 OT CG 0.57E-01 6.4 0.00000085 -26352.2156223909 -2.21E-06 + 22 OT LS 0.54E-01 2.7 -26352.2156244600 + 23 OT CG 0.54E-01 6.4 0.00000082 -26352.2156244652 -2.07E-06 + 24 OT LS 0.47E-01 2.6 -26352.2156261255 + 25 OT CG 0.47E-01 6.4 0.00000086 -26352.2156261663 -1.70E-06 + 26 OT LS 0.45E-01 2.6 -26352.2156279413 + 27 OT CG 0.45E-01 6.4 0.00000081 -26352.2156279440 -1.78E-06 + 28 OT LS 0.47E-01 2.6 -26352.2156296175 + 29 OT CG 0.47E-01 6.5 0.00000081 -26352.2156296211 -1.68E-06 + 30 OT LS 0.50E-01 2.7 -26352.2156314029 + 31 OT CG 0.50E-01 6.5 0.00000081 -26352.2156314091 -1.79E-06 + 32 OT LS 0.59E-01 2.6 -26352.2156334573 + 33 OT CG 0.59E-01 6.5 0.00000086 -26352.2156335080 -2.10E-06 + 34 OT LS 0.56E-01 2.7 -26352.2156357429 + 35 OT CG 0.56E-01 6.4 0.00000095 -26352.2156357496 -2.24E-06 + 36 OT LS 0.42E-01 2.6 -26352.2156375949 + 37 OT CG 0.42E-01 6.5 0.00000091 -26352.2156378181 -2.07E-06 + 38 OT LS 0.42E-01 2.6 -26352.2156396999 + 39 OT CG 0.42E-01 6.4 0.00000082 -26352.2156397000 -1.88E-06 + 40 OT LS 0.53E-01 2.6 -26352.2156415261 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000000002 -0.0000000002 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000004 + Total charge density g-space grids: -0.0000000004 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14751.00202605141567 + Hartree energy: 9513.68326217189679 + Exchange-correlation energy: -4303.69712731986237 + + Total energy: -26352.21564152605424 + + outer SCF iter = 18 RMS gradient = 0.82E-06 energy = -26352.2156415261 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 18.3 0.00000102 -26352.2156416080 -1.91E-06 + 2 OT LS 0.33E-01 2.7 -26352.2156396020 + 3 OT CG 0.33E-01 6.2 0.00000079 -26352.2156434423 -1.83E-06 + 4 OT LS 0.52E-01 2.6 -26352.2156449518 + 5 OT CG 0.52E-01 6.1 0.00000087 -26352.2156451852 -1.74E-06 + 6 OT LS 0.46E-01 2.7 -26352.2156470196 + 7 OT CG 0.46E-01 6.3 0.00000090 -26352.2156470521 -1.87E-06 + 8 OT LS 0.45E-01 2.6 -26352.2156490103 + 9 OT CG 0.45E-01 6.2 0.00000080 -26352.2156490105 -1.96E-06 + 10 OT LS 0.52E-01 2.6 -26352.2156507536 + 11 OT CG 0.52E-01 6.2 0.00000074 -26352.2156507824 -1.77E-06 + 12 OT LS 0.50E-01 2.5 -26352.2156522511 + 13 OT CG 0.50E-01 6.3 0.00000073 -26352.2156522529 -1.47E-06 + 14 OT LS 0.46E-01 2.6 -26352.2156535910 + 15 OT CG 0.46E-01 6.2 0.00000072 -26352.2156535986 -1.35E-06 + 16 OT LS 0.49E-01 2.7 -26352.2156549864 + 17 OT CG 0.49E-01 6.5 0.00000075 -26352.2156549913 -1.39E-06 + 18 OT LS 0.42E-01 2.6 -26352.2156562520 + 19 OT CG 0.42E-01 6.4 0.00000071 -26352.2156562865 -1.30E-06 + 20 OT LS 0.56E-01 2.6 -26352.2156577391 + 21 OT CG 0.56E-01 6.4 0.00000072 -26352.2156578318 -1.55E-06 + 22 OT LS 0.57E-01 2.7 -26352.2156594236 + 23 OT CG 0.57E-01 6.5 0.00000072 -26352.2156594236 -1.59E-06 + 24 OT LS 0.58E-01 2.7 -26352.2156610201 + 25 OT CG 0.58E-01 6.4 0.00000076 -26352.2156610211 -1.60E-06 + 26 OT LS 0.49E-01 2.6 -26352.2156625165 + 27 OT CG 0.49E-01 6.3 0.00000075 -26352.2156625633 -1.54E-06 + 28 OT LS 0.49E-01 2.6 -26352.2156640441 + 29 OT CG 0.49E-01 6.4 0.00000084 -26352.2156640444 -1.48E-06 + 30 OT LS 0.38E-01 2.6 -26352.2156653514 + 31 OT CG 0.38E-01 6.3 0.00000071 -26352.2156654791 -1.43E-06 + 32 OT LS 0.62E-01 2.7 -26352.2156669192 + 33 OT CG 0.62E-01 6.4 0.00000064 -26352.2156671829 -1.70E-06 + 34 OT LS 0.67E-01 2.6 -26352.2156686621 + 35 OT CG 0.67E-01 6.4 0.00000062 -26352.2156686691 -1.49E-06 + 36 OT LS 0.62E-01 2.6 -26352.2156699389 + 37 OT CG 0.62E-01 6.4 0.00000072 -26352.2156699443 -1.28E-06 + 38 OT LS 0.48E-01 2.6 -26352.2156711466 + 39 OT CG 0.48E-01 6.4 0.00000072 -26352.2156712759 -1.33E-06 + 40 OT LS 0.48E-01 2.6 -26352.2156726111 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000000001 -0.0000000001 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000003 + Total charge density g-space grids: -0.0000000003 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14750.96318085030725 + Hartree energy: 9513.71577444889772 + Exchange-correlation energy: -4303.69082548077131 + + Total energy: -26352.21567261106975 + + outer SCF iter = 19 RMS gradient = 0.72E-06 energy = -26352.2156726111 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 18.3 0.00000101 -26352.2156726115 -1.34E-06 + 2 OT LS 0.23E-01 2.6 -26352.2156663604 + 3 OT CG 0.23E-01 6.2 0.00000069 -26352.2156739013 -1.29E-06 + 4 OT LS 0.48E-01 2.6 -26352.2156748175 + 5 OT CG 0.48E-01 6.3 0.00000069 -26352.2156751350 -1.23E-06 + 6 OT LS 0.45E-01 2.6 -26352.2156762823 + 7 OT CG 0.45E-01 6.3 0.00000058 -26352.2156762858 -1.15E-06 + 8 OT LS 0.72E-01 2.6 -26352.2156774112 + 9 OT CG 0.72E-01 6.5 0.00000060 -26352.2156775917 -1.31E-06 + 10 OT LS 0.75E-01 2.6 -26352.2156790414 + 11 OT CG 0.75E-01 6.2 0.00000065 -26352.2156790450 -1.45E-06 + 12 OT LS 0.54E-01 2.6 -26352.2156800623 + 13 OT CG 0.54E-01 6.2 0.00000075 -26352.2156802586 -1.21E-06 + 14 OT LS 0.38E-01 2.5 -26352.2156812232 + 15 OT CG 0.38E-01 6.2 0.00000067 -26352.2156814198 -1.16E-06 + 16 OT LS 0.49E-01 2.7 -26352.2156825430 + 17 OT CG 0.49E-01 6.3 0.00000067 -26352.2156826016 -1.18E-06 + 18 OT LS 0.50E-01 2.6 -26352.2156837865 + 19 OT CG 0.50E-01 6.4 0.00000061 -26352.2156837867 -1.19E-06 + 20 OT LS 0.56E-01 2.6 -26352.2156849180 + 21 OT CG 0.56E-01 6.3 0.00000061 -26352.2156849344 -1.15E-06 + 22 OT LS 0.53E-01 2.6 -26352.2156859992 + 23 OT CG 0.53E-01 6.4 0.00000060 -26352.2156860035 -1.07E-06 + 24 OT LS 0.45E-01 2.7 -26352.2156868450 + 25 OT CG 0.45E-01 6.4 0.00000062 -26352.2156868722 -8.69E-07 + 26 OT LS 0.45E-01 2.6 -26352.2156877938 + 27 OT CG 0.45E-01 6.5 0.00000059 -26352.2156877939 -9.22E-07 + 28 OT LS 0.47E-01 2.6 -26352.2156886616 + 29 OT CG 0.47E-01 6.4 0.00000058 -26352.2156886638 -8.70E-07 + 30 OT LS 0.51E-01 2.7 -26352.2156895884 + 31 OT CG 0.51E-01 6.4 0.00000058 -26352.2156895937 -9.30E-07 + 32 OT LS 0.59E-01 2.6 -26352.2156906397 + 33 OT CG 0.59E-01 6.4 0.00000062 -26352.2156906583 -1.06E-06 + 34 OT LS 0.53E-01 2.6 -26352.2156917446 + 35 OT CG 0.53E-01 6.4 0.00000069 -26352.2156917593 -1.10E-06 + 36 OT LS 0.42E-01 2.6 -26352.2156927633 + 37 OT CG 0.42E-01 6.5 0.00000064 -26352.2156928311 -1.07E-06 + 38 OT LS 0.45E-01 2.6 -26352.2156938221 + 39 OT CG 0.45E-01 6.4 0.00000058 -26352.2156938260 -9.95E-07 + 40 OT LS 0.55E-01 2.6 -26352.2156947735 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000000000 -0.0000000000 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000002 + Total charge density g-space grids: -0.0000000002 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14750.99944871745902 + Hartree energy: 9513.68545081444245 + Exchange-correlation energy: -4303.69679187588372 + + Total energy: -26352.21569477348385 + + outer SCF iter = 20 RMS gradient = 0.58E-06 energy = -26352.2156947735 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 18.8 0.00000072 -26352.2156948067 -9.81E-07 + 2 OT LS 0.34E-01 2.6 -26352.2156939754 + 3 OT CG 0.34E-01 6.3 0.00000056 -26352.2156957509 -9.44E-07 + 4 OT LS 0.55E-01 2.6 -26352.2156965366 + 5 OT CG 0.55E-01 6.1 0.00000061 -26352.2156966732 -9.22E-07 + 6 OT LS 0.47E-01 2.6 -26352.2156976140 + 7 OT CG 0.47E-01 6.1 0.00000065 -26352.2156976376 -9.64E-07 + 8 OT LS 0.42E-01 2.6 -26352.2156985826 + 9 OT CG 0.42E-01 6.2 0.00000058 -26352.2156985960 -9.58E-07 + 10 OT LS 0.50E-01 2.6 -26352.2156994706 + 11 OT CG 0.50E-01 6.2 0.00000053 -26352.2156994907 -8.95E-07 + 12 OT LS 0.51E-01 2.6 -26352.2157002501 + 13 OT CG 0.51E-01 6.2 0.00000052 -26352.2157002503 -7.60E-07 + 14 OT LS 0.47E-01 2.5 -26352.2157009373 + 15 OT CG 0.47E-01 6.2 0.00000052 -26352.2157009415 -6.91E-07 + 16 OT LS 0.49E-01 2.5 -26352.2157016538 + 17 OT CG 0.49E-01 6.2 0.00000054 -26352.2157016552 -7.14E-07 + 18 OT LS 0.42E-01 2.6 -26352.2157022894 + 19 OT CG 0.42E-01 6.3 0.00000052 -26352.2157023106 -6.55E-07 + 20 OT LS 0.55E-01 2.7 -26352.2157030506 + 21 OT CG 0.55E-01 6.4 0.00000052 -26352.2157030963 -7.86E-07 + 22 OT LS 0.56E-01 2.6 -26352.2157039098 + 23 OT CG 0.56E-01 6.3 0.00000051 -26352.2157039101 -8.14E-07 + 24 OT LS 0.57E-01 2.7 -26352.2157047227 + 25 OT CG 0.57E-01 6.3 0.00000055 -26352.2157047232 -8.13E-07 + 26 OT LS 0.48E-01 2.7 -26352.2157054784 + 27 OT CG 0.48E-01 6.4 0.00000054 -26352.2157055051 -7.82E-07 + 28 OT LS 0.47E-01 2.7 -26352.2157062478 + 29 OT CG 0.47E-01 6.3 0.00000060 -26352.2157062484 -7.43E-07 + 30 OT LS 0.40E-01 2.7 -26352.2157069799 + 31 OT CG 0.40E-01 6.4 0.00000051 -26352.2157070078 -7.59E-07 + 32 OT LS 0.64E-01 2.6 -26352.2157077559 + 33 OT CG 0.64E-01 6.4 0.00000046 -26352.2157078808 -8.73E-07 + 34 OT LS 0.67E-01 2.6 -26352.2157086319 + 35 OT CG 0.67E-01 6.5 0.00000044 -26352.2157086334 -7.53E-07 + 36 OT LS 0.62E-01 2.6 -26352.2157092728 + 37 OT CG 0.62E-01 6.5 0.00000051 -26352.2157092760 -6.43E-07 + 38 OT LS 0.47E-01 2.6 -26352.2157098803 + 39 OT CG 0.47E-01 6.5 0.00000051 -26352.2157099452 -6.69E-07 + 40 OT LS 0.48E-01 2.6 -26352.2157106198 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000000000 -0.0000000000 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000002 + Total charge density g-space grids: -0.0000000002 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14750.97257824707776 + Hartree energy: 9513.70795684515178 + Exchange-correlation energy: -4303.69244328248897 + + Total energy: -26352.21571061976283 + + outer SCF iter = 21 RMS gradient = 0.51E-06 energy = -26352.2157106198 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 18.0 0.00000072 -26352.2157106201 -6.75E-07 + 2 OT LS 0.24E-01 2.6 -26352.2157075157 + 3 OT CG 0.24E-01 6.2 0.00000049 -26352.2157112730 -6.53E-07 + 4 OT LS 0.47E-01 2.8 -26352.2157117374 + 5 OT CG 0.47E-01 6.2 0.00000049 -26352.2157118943 -6.21E-07 + 6 OT LS 0.45E-01 2.6 -26352.2157124730 + 7 OT CG 0.45E-01 6.2 0.00000041 -26352.2157124746 -5.80E-07 + 8 OT LS 0.72E-01 2.6 -26352.2157130432 + 9 OT CG 0.72E-01 6.1 0.00000043 -26352.2157131351 -6.60E-07 + 10 OT LS 0.76E-01 2.6 -26352.2157138736 + 11 OT CG 0.76E-01 6.2 0.00000046 -26352.2157138760 -7.41E-07 + 12 OT LS 0.55E-01 2.6 -26352.2157144093 + 13 OT CG 0.55E-01 6.2 0.00000053 -26352.2157145013 -6.25E-07 + 14 OT LS 0.38E-01 2.6 -26352.2157149727 + 15 OT CG 0.38E-01 6.3 0.00000048 -26352.2157150879 -5.87E-07 + 16 OT LS 0.49E-01 2.6 -26352.2157156604 + 17 OT CG 0.49E-01 6.2 0.00000048 -26352.2157156897 -6.02E-07 + 18 OT LS 0.49E-01 2.7 -26352.2157162911 + 19 OT CG 0.49E-01 6.2 0.00000044 -26352.2157162912 -6.01E-07 + 20 OT LS 0.56E-01 2.6 -26352.2157168664 + 21 OT CG 0.56E-01 6.2 0.00000044 -26352.2157168749 -5.84E-07 + 22 OT LS 0.54E-01 2.6 -26352.2157174222 + 23 OT CG 0.54E-01 6.4 0.00000042 -26352.2157174236 -5.49E-07 + 24 OT LS 0.47E-01 2.7 -26352.2157178675 + 25 OT CG 0.47E-01 6.3 0.00000044 -26352.2157178760 -4.52E-07 + 26 OT LS 0.44E-01 2.6 -26352.2157183378 + 27 OT CG 0.44E-01 6.4 0.00000042 -26352.2157183396 -4.64E-07 + 28 OT LS 0.46E-01 2.6 -26352.2157187755 + 29 OT CG 0.46E-01 6.4 0.00000042 -26352.2157187761 -4.36E-07 + 30 OT LS 0.50E-01 2.6 -26352.2157192411 + 31 OT CG 0.50E-01 6.4 0.00000041 -26352.2157192436 -4.68E-07 + 32 OT LS 0.58E-01 2.6 -26352.2157197704 + 33 OT CG 0.58E-01 6.4 0.00000044 -26352.2157197823 -5.39E-07 + 34 OT LS 0.53E-01 2.6 -26352.2157203336 + 35 OT CG 0.53E-01 6.4 0.00000049 -26352.2157203404 -5.58E-07 + 36 OT LS 0.42E-01 2.6 -26352.2157208375 + 37 OT CG 0.42E-01 6.4 0.00000046 -26352.2157208753 -5.35E-07 + 38 OT LS 0.44E-01 2.6 -26352.2157213703 + 39 OT CG 0.44E-01 6.4 0.00000041 -26352.2157213722 -4.97E-07 + 40 OT LS 0.55E-01 2.7 -26352.2157218463 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000000000 -0.0000000000 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000002 + Total charge density g-space grids: -0.0000000002 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14750.99801274174570 + Hartree energy: 9513.68669833223976 + Exchange-correlation energy: -4303.69663049076007 + + Total energy: -26352.21572184628167 + + outer SCF iter = 22 RMS gradient = 0.41E-06 energy = -26352.2157218463 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 18.7 0.00000051 -26352.2157218639 -4.92E-07 + 2 OT LS 0.34E-01 2.6 -26352.2157214262 + 3 OT CG 0.34E-01 6.2 0.00000040 -26352.2157223381 -4.74E-07 + 4 OT LS 0.54E-01 2.5 -26352.2157227319 + 5 OT CG 0.54E-01 6.2 0.00000044 -26352.2157227999 -4.62E-07 + 6 OT LS 0.47E-01 2.5 -26352.2157232697 + 7 OT CG 0.47E-01 6.1 0.00000046 -26352.2157232821 -4.82E-07 + 8 OT LS 0.43E-01 2.6 -26352.2157237635 + 9 OT CG 0.43E-01 6.2 0.00000041 -26352.2157237684 -4.86E-07 + 10 OT LS 0.50E-01 2.7 -26352.2157242118 + 11 OT CG 0.50E-01 6.2 0.00000038 -26352.2157242213 -4.53E-07 + 12 OT LS 0.50E-01 2.6 -26352.2157246031 + 13 OT CG 0.50E-01 6.2 0.00000038 -26352.2157246031 -3.82E-07 + 14 OT LS 0.46E-01 2.6 -26352.2157249468 + 15 OT CG 0.46E-01 6.2 0.00000037 -26352.2157249498 -3.47E-07 + 16 OT LS 0.48E-01 2.5 -26352.2157253076 + 17 OT CG 0.48E-01 6.2 0.00000038 -26352.2157253085 -3.59E-07 + 18 OT LS 0.43E-01 2.5 -26352.2157256436 + 19 OT CG 0.43E-01 6.2 0.00000036 -26352.2157256490 -3.41E-07 + 20 OT LS 0.56E-01 2.5 -26352.2157260273 + 21 OT CG 0.56E-01 6.2 0.00000037 -26352.2157260505 -4.01E-07 + 22 OT LS 0.56E-01 2.5 -26352.2157264626 + 23 OT CG 0.56E-01 6.3 0.00000037 -26352.2157264626 -4.12E-07 + 24 OT LS 0.57E-01 2.6 -26352.2157268732 + 25 OT CG 0.57E-01 6.5 0.00000039 -26352.2157268733 -4.11E-07 + 26 OT LS 0.48E-01 2.7 -26352.2157272577 + 27 OT CG 0.48E-01 6.4 0.00000039 -26352.2157272701 -3.97E-07 + 28 OT LS 0.47E-01 2.7 -26352.2157276438 + 29 OT CG 0.47E-01 6.4 0.00000042 -26352.2157276443 -3.74E-07 + 30 OT LS 0.40E-01 2.7 -26352.2157280210 + 31 OT CG 0.40E-01 6.3 0.00000036 -26352.2157280317 -3.87E-07 + 32 OT LS 0.64E-01 2.6 -26352.2157284115 + 33 OT CG 0.64E-01 6.3 0.00000032 -26352.2157284733 -4.42E-07 + 34 OT LS 0.67E-01 2.6 -26352.2157288509 + 35 OT CG 0.67E-01 6.4 0.00000031 -26352.2157288514 -3.78E-07 + 36 OT LS 0.62E-01 2.7 -26352.2157291719 + 37 OT CG 0.62E-01 6.4 0.00000036 -26352.2157291736 -3.22E-07 + 38 OT LS 0.47E-01 2.6 -26352.2157294764 + 39 OT CG 0.47E-01 6.4 0.00000036 -26352.2157295088 -3.35E-07 + 40 OT LS 0.49E-01 2.6 -26352.2157298482 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000000000 -0.0000000000 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000002 + Total charge density g-space grids: -0.0000000002 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14750.97948740110223 + Hartree energy: 9513.70222367690803 + Exchange-correlation energy: -4303.69363849667116 + + Total energy: -26352.21572984816521 + + outer SCF iter = 23 RMS gradient = 0.36E-06 energy = -26352.2157298482 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 18.1 0.00000051 -26352.2157298484 -3.40E-07 + 2 OT LS 0.24E-01 2.6 -26352.2157282971 + 3 OT CG 0.24E-01 6.2 0.00000035 -26352.2157301774 -3.29E-07 + 4 OT LS 0.47E-01 2.6 -26352.2157304113 + 5 OT CG 0.47E-01 6.2 0.00000035 -26352.2157304893 -3.12E-07 + 6 OT LS 0.45E-01 2.7 -26352.2157307801 + 7 OT CG 0.45E-01 6.2 0.00000029 -26352.2157307809 -2.92E-07 + 8 OT LS 0.72E-01 2.6 -26352.2157310668 + 9 OT CG 0.72E-01 6.2 0.00000030 -26352.2157311131 -3.32E-07 + 10 OT LS 0.76E-01 2.6 -26352.2157314851 + 11 OT CG 0.76E-01 6.2 0.00000033 -26352.2157314864 -3.73E-07 + 12 OT LS 0.53E-01 2.6 -26352.2157317332 + 13 OT CG 0.53E-01 6.2 0.00000038 -26352.2157317934 -3.07E-07 + 14 OT LS 0.38E-01 2.6 -26352.2157320491 + 15 OT CG 0.38E-01 6.3 0.00000034 -26352.2157320943 -3.01E-07 + 16 OT LS 0.51E-01 2.6 -26352.2157323853 + 17 OT CG 0.51E-01 6.2 0.00000034 -26352.2157324054 -3.11E-07 + 18 OT LS 0.50E-01 2.7 -26352.2157327111 + 19 OT CG 0.50E-01 6.2 0.00000031 -26352.2157327112 -3.06E-07 + 20 OT LS 0.56E-01 2.6 -26352.2157330027 + 21 OT CG 0.56E-01 6.2 0.00000031 -26352.2157330058 -2.95E-07 + 22 OT LS 0.53E-01 2.6 -26352.2157332823 + 23 OT CG 0.53E-01 6.2 0.00000030 -26352.2157332831 -2.77E-07 + 24 OT LS 0.47E-01 2.6 -26352.2157335089 + 25 OT CG 0.47E-01 6.3 0.00000031 -26352.2157335126 -2.30E-07 + 26 OT LS 0.44E-01 2.6 -26352.2157337454 + 27 OT CG 0.44E-01 6.3 0.00000030 -26352.2157337464 -2.34E-07 + 28 OT LS 0.46E-01 2.7 -26352.2157339672 + 29 OT CG 0.46E-01 6.4 0.00000030 -26352.2157339675 -2.21E-07 + 30 OT LS 0.50E-01 2.7 -26352.2157342027 + 31 OT CG 0.50E-01 6.4 0.00000029 -26352.2157342040 -2.36E-07 + 32 OT LS 0.59E-01 2.7 -26352.2157344695 + 33 OT CG 0.59E-01 6.5 0.00000032 -26352.2157344757 -2.72E-07 + 34 OT LS 0.52E-01 2.7 -26352.2157347511 + 35 OT CG 0.52E-01 6.4 0.00000035 -26352.2157347555 -2.80E-07 + 36 OT LS 0.41E-01 2.6 -26352.2157350071 + 37 OT CG 0.41E-01 6.5 0.00000032 -26352.2157350248 -2.69E-07 + 38 OT LS 0.45E-01 2.6 -26352.2157352748 + 39 OT CG 0.45E-01 6.4 0.00000029 -26352.2157352763 -2.51E-07 + 40 OT LS 0.55E-01 2.6 -26352.2157355154 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000000000 -0.0000000000 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000002 + Total charge density g-space grids: -0.0000000002 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14750.99731100404460 + Hartree energy: 9513.68732951323727 + Exchange-correlation energy: -4303.69657360321162 + + Total energy: -26352.21573551543042 + + outer SCF iter = 24 RMS gradient = 0.29E-06 energy = -26352.2157355154 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 18.8 0.00000037 -26352.2157355235 -2.47E-07 + 2 OT LS 0.33E-01 2.7 -26352.2157352875 + 3 OT CG 0.33E-01 6.3 0.00000028 -26352.2157357625 -2.39E-07 + 4 OT LS 0.55E-01 2.6 -26352.2157359599 + 5 OT CG 0.55E-01 6.3 0.00000031 -26352.2157359968 -2.34E-07 + 6 OT LS 0.47E-01 2.5 -26352.2157362338 + 7 OT CG 0.47E-01 6.2 0.00000033 -26352.2157362402 -2.43E-07 + 8 OT LS 0.42E-01 2.6 -26352.2157364805 + 9 OT CG 0.42E-01 6.2 0.00000029 -26352.2157364841 -2.44E-07 + 10 OT LS 0.50E-01 2.5 -26352.2157367078 + 11 OT CG 0.50E-01 6.2 0.00000027 -26352.2157367127 -2.29E-07 + 12 OT LS 0.50E-01 2.7 -26352.2157369065 + 13 OT CG 0.50E-01 6.3 0.00000027 -26352.2157369066 -1.94E-07 + 14 OT LS 0.46E-01 2.6 -26352.2157370807 + 15 OT CG 0.46E-01 6.3 0.00000026 -26352.2157370825 -1.76E-07 + 16 OT LS 0.48E-01 2.6 -26352.2157372632 + 17 OT CG 0.48E-01 6.2 0.00000027 -26352.2157372636 -1.81E-07 + 18 OT LS 0.43E-01 2.6 -26352.2157374338 + 19 OT CG 0.43E-01 6.2 0.00000026 -26352.2157374363 -1.73E-07 + 20 OT LS 0.56E-01 2.6 -26352.2157376278 + 21 OT CG 0.56E-01 6.2 0.00000026 -26352.2157376392 -2.03E-07 + 22 OT LS 0.56E-01 2.6 -26352.2157378475 + 23 OT CG 0.56E-01 6.2 0.00000026 -26352.2157378475 -2.08E-07 + 24 OT LS 0.57E-01 2.6 -26352.2157380566 + 25 OT CG 0.57E-01 6.2 0.00000028 -26352.2157380568 -2.09E-07 + 26 OT LS 0.50E-01 2.6 -26352.2157382580 + 27 OT CG 0.50E-01 6.3 0.00000027 -26352.2157382621 -2.05E-07 + 28 OT LS 0.48E-01 2.6 -26352.2157384541 + 29 OT CG 0.48E-01 6.3 0.00000030 -26352.2157384543 -1.92E-07 + 30 OT LS 0.38E-01 2.6 -26352.2157386296 + 31 OT CG 0.38E-01 6.4 0.00000026 -26352.2157386437 -1.89E-07 + 32 OT LS 0.63E-01 2.7 -26352.2157388317 + 33 OT CG 0.63E-01 6.4 0.00000023 -26352.2157388666 -2.23E-07 + 34 OT LS 0.67E-01 2.6 -26352.2157390567 + 35 OT CG 0.67E-01 6.4 0.00000022 -26352.2157390572 -1.91E-07 + 36 OT LS 0.62E-01 2.6 -26352.2157392185 + 37 OT CG 0.62E-01 6.4 0.00000026 -26352.2157392194 -1.62E-07 + 38 OT LS 0.47E-01 2.6 -26352.2157393713 + 39 OT CG 0.47E-01 6.4 0.00000026 -26352.2157393878 -1.68E-07 + 40 OT LS 0.49E-01 2.6 -26352.2157395594 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000000000 0.0000000000 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000002 + Total charge density g-space grids: -0.0000000002 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14750.98443758771828 + Hartree energy: 9513.69812268775422 + Exchange-correlation energy: -4303.69449740533582 + + Total energy: -26352.21573955936765 + + outer SCF iter = 25 RMS gradient = 0.26E-06 energy = -26352.2157395594 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 17.9 0.00000036 -26352.2157395595 -1.72E-07 + 2 OT LS 0.24E-01 2.6 -26352.2157387826 + 3 OT CG 0.24E-01 6.3 0.00000025 -26352.2157397261 -1.67E-07 + 4 OT LS 0.47E-01 2.6 -26352.2157398444 + 5 OT CG 0.47E-01 6.3 0.00000025 -26352.2157398833 -1.57E-07 + 6 OT LS 0.45E-01 2.7 -26352.2157400300 + 7 OT CG 0.45E-01 6.2 0.00000021 -26352.2157400303 -1.47E-07 + 8 OT LS 0.72E-01 2.6 -26352.2157401746 + 9 OT CG 0.72E-01 6.2 0.00000021 -26352.2157401983 -1.68E-07 + 10 OT LS 0.77E-01 2.6 -26352.2157403878 + 11 OT CG 0.77E-01 6.4 0.00000023 -26352.2157403886 -1.90E-07 + 12 OT LS 0.54E-01 2.6 -26352.2157405167 + 13 OT CG 0.54E-01 6.3 0.00000027 -26352.2157405459 -1.57E-07 + 14 OT LS 0.38E-01 2.6 -26352.2157406701 + 15 OT CG 0.38E-01 6.3 0.00000024 -26352.2157406970 -1.51E-07 + 16 OT LS 0.51E-01 2.6 -26352.2157408448 + 17 OT CG 0.51E-01 6.2 0.00000024 -26352.2157408552 -1.58E-07 + 18 OT LS 0.50E-01 2.6 -26352.2157410101 + 19 OT CG 0.50E-01 6.2 0.00000022 -26352.2157410101 -1.55E-07 + 20 OT LS 0.56E-01 2.6 -26352.2157411579 + 21 OT CG 0.56E-01 6.2 0.00000022 -26352.2157411594 -1.49E-07 + 22 OT LS 0.53E-01 2.5 -26352.2157413001 + 23 OT CG 0.53E-01 6.3 0.00000021 -26352.2157413004 -1.41E-07 + 24 OT LS 0.48E-01 2.6 -26352.2157414167 + 25 OT CG 0.48E-01 6.2 0.00000022 -26352.2157414181 -1.18E-07 + 26 OT LS 0.44E-01 2.5 -26352.2157415358 + 27 OT CG 0.44E-01 6.2 0.00000021 -26352.2157415366 -1.19E-07 + 28 OT LS 0.46E-01 2.6 -26352.2157416487 + 29 OT CG 0.46E-01 6.1 0.00000021 -26352.2157416488 -1.12E-07 + 30 OT LS 0.49E-01 2.6 -26352.2157417680 + 31 OT CG 0.49E-01 6.2 0.00000021 -26352.2157417685 -1.20E-07 + 32 OT LS 0.59E-01 2.5 -26352.2157419029 + 33 OT CG 0.59E-01 6.2 0.00000022 -26352.2157419065 -1.38E-07 + 34 OT LS 0.52E-01 2.6 -26352.2157420471 + 35 OT CG 0.52E-01 6.4 0.00000025 -26352.2157420493 -1.43E-07 + 36 OT LS 0.41E-01 2.6 -26352.2157421741 + 37 OT CG 0.41E-01 6.3 0.00000023 -26352.2157421845 -1.35E-07 + 38 OT LS 0.45E-01 2.6 -26352.2157423104 + 39 OT CG 0.45E-01 6.4 0.00000021 -26352.2157423112 -1.27E-07 + 40 OT LS 0.55E-01 2.7 -26352.2157424319 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000000000 0.0000000000 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000002 + Total charge density g-space grids: -0.0000000002 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14750.99690906491196 + Hartree energy: 9513.68770207805210 + Exchange-correlation energy: -4303.69655114538000 + + Total energy: -26352.21574243192299 + + outer SCF iter = 26 RMS gradient = 0.21E-06 energy = -26352.2157424319 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 18.8 0.00000026 -26352.2157424362 -1.25E-07 + 2 OT LS 0.33E-01 2.6 -26352.2157423047 + 3 OT CG 0.33E-01 6.3 0.00000020 -26352.2157425571 -1.21E-07 + 4 OT LS 0.55E-01 2.6 -26352.2157426562 + 5 OT CG 0.55E-01 6.2 0.00000022 -26352.2157426752 -1.18E-07 + 6 OT LS 0.47E-01 2.6 -26352.2157427947 + 7 OT CG 0.47E-01 6.2 0.00000023 -26352.2157427979 -1.23E-07 + 8 OT LS 0.43E-01 2.5 -26352.2157429215 + 9 OT CG 0.43E-01 6.2 0.00000021 -26352.2157429229 -1.25E-07 + 10 OT LS 0.50E-01 2.6 -26352.2157430370 + 11 OT CG 0.50E-01 6.3 0.00000019 -26352.2157430395 -1.17E-07 + 12 OT LS 0.50E-01 2.7 -26352.2157431376 + 13 OT CG 0.50E-01 6.4 0.00000019 -26352.2157431376 -9.81E-08 + 14 OT LS 0.46E-01 2.7 -26352.2157432262 + 15 OT CG 0.46E-01 6.4 0.00000019 -26352.2157432272 -8.96E-08 + 16 OT LS 0.48E-01 2.6 -26352.2157433191 + 17 OT CG 0.48E-01 6.3 0.00000019 -26352.2157433193 -9.21E-08 + 18 OT LS 0.43E-01 2.6 -26352.2157434071 + 19 OT CG 0.43E-01 6.3 0.00000018 -26352.2157434081 -8.88E-08 + 20 OT LS 0.57E-01 2.6 -26352.2157435059 + 21 OT CG 0.57E-01 6.2 0.00000019 -26352.2157435117 -1.04E-07 + 22 OT LS 0.55E-01 2.6 -26352.2157436174 + 23 OT CG 0.55E-01 6.2 0.00000019 -26352.2157436175 -1.06E-07 + 24 OT LS 0.57E-01 2.6 -26352.2157437239 + 25 OT CG 0.57E-01 6.2 0.00000020 -26352.2157437240 -1.06E-07 + 26 OT LS 0.50E-01 2.6 -26352.2157438269 + 27 OT CG 0.50E-01 6.2 0.00000019 -26352.2157438288 -1.05E-07 + 28 OT LS 0.48E-01 2.6 -26352.2157439253 + 29 OT CG 0.48E-01 6.2 0.00000022 -26352.2157439256 -9.68E-08 + 30 OT LS 0.39E-01 2.6 -26352.2157440182 + 31 OT CG 0.39E-01 6.2 0.00000018 -26352.2157440234 -9.78E-08 + 32 OT LS 0.64E-01 2.6 -26352.2157441198 + 33 OT CG 0.64E-01 6.2 0.00000016 -26352.2157441374 -1.14E-07 + 34 OT LS 0.66E-01 2.5 -26352.2157442339 + 35 OT CG 0.66E-01 6.2 0.00000016 -26352.2157442340 -9.67E-08 + 36 OT LS 0.62E-01 2.7 -26352.2157443158 + 37 OT CG 0.62E-01 6.6 0.00000018 -26352.2157443162 -8.22E-08 + 38 OT LS 0.47E-01 2.7 -26352.2157443927 + 39 OT CG 0.47E-01 6.4 0.00000018 -26352.2157444017 -8.54E-08 + 40 OT LS 0.49E-01 2.7 -26352.2157444890 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9120.0000000000 -0.0000000000 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000002 + Total charge density g-space grids: -0.0000000002 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14750.98793981370181 + Hartree energy: 9513.69522446468727 + Exchange-correlation energy: -4303.69510633787741 + + Total energy: -26352.21574448899264 + + outer SCF iter = 27 RMS gradient = 0.18E-06 energy = -26352.2157444890 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 18.9 0.00000026 -26352.2157444891 -8.75E-08 + 2 OT LS 0.24E-01 2.6 -26352.2157441014 + 3 OT CG 0.24E-01 6.2 0.00000018 -26352.2157445739 -8.48E-08 + 4 OT LS 0.47E-01 2.6 -26352.2157446344 + 5 OT CG 0.47E-01 6.2 0.00000018 -26352.2157446540 -8.00E-08 + 6 OT LS 0.44E-01 2.6 -26352.2157447285 + 7 OT CG 0.44E-01 6.3 0.00000015 -26352.2157447287 -7.48E-08 + 8 OT LS 0.72E-01 2.6 -26352.2157448017 + 9 OT CG 0.72E-01 6.3 0.00000015 -26352.2157448142 -8.54E-08 + 10 OT LS 0.77E-01 2.6 -26352.2157449109 + 11 OT CG 0.77E-01 6.2 0.00000017 -26352.2157449114 -9.72E-08 + 12 OT LS 0.54E-01 2.6 -26352.2157449766 + 13 OT CG 0.54E-01 6.2 0.00000019 -26352.2157449917 -8.03E-08 + 14 OT LS 0.38E-01 2.6 -26352.2157450549 + 15 OT CG 0.38E-01 6.3 0.00000017 -26352.2157450688 -7.71E-08 + 16 OT LS 0.51E-01 2.6 -26352.2157451444 + 17 OT CG 0.51E-01 6.1 0.00000017 -26352.2157451499 -8.11E-08 + 18 OT LS 0.51E-01 2.6 -26352.2157452292 + 19 OT CG 0.51E-01 6.1 0.00000016 -26352.2157452292 -7.93E-08 + 20 OT LS 0.56E-01 2.5 -26352.2157453047 + 21 OT CG 0.56E-01 6.2 0.00000016 -26352.2157453053 -7.61E-08 + 22 OT LS 0.53E-01 2.5 -26352.2157453772 + 23 OT CG 0.53E-01 6.2 0.00000015 -26352.2157453774 -7.20E-08 + 24 OT LS 0.48E-01 2.6 -26352.2157454368 + 25 OT CG 0.48E-01 6.2 0.00000016 -26352.2157454375 -6.01E-08 + 26 OT LS 0.44E-01 2.6 -26352.2157454976 + 27 OT CG 0.44E-01 6.2 0.00000015 -26352.2157454980 -6.05E-08 + 28 OT LS 0.46E-01 2.6 -26352.2157455554 + 29 OT CG 0.46E-01 6.2 0.00000015 -26352.2157455555 -5.75E-08 + 30 OT LS 0.49E-01 2.6 -26352.2157456164 + 31 OT CG 0.49E-01 6.2 0.00000015 -26352.2157456167 -6.12E-08 + 32 OT LS 0.59E-01 2.6 -26352.2157456854 + 33 OT CG 0.59E-01 6.2 0.00000016 -26352.2157456872 -7.05E-08 + 34 OT LS 0.52E-01 2.6 -26352.2157457586 + 35 OT CG 0.52E-01 6.2 0.00000018 -26352.2157457599 -7.27E-08 + 36 OT LS 0.41E-01 2.6 -26352.2157458242 + 37 OT CG 0.41E-01 6.2 0.00000016 -26352.2157458291 -6.92E-08 + 38 OT LS 0.45E-01 2.5 -26352.2157458931 + 39 OT CG 0.45E-01 6.2 0.00000015 -26352.2157458936 -6.45E-08 + 40 OT LS 0.55E-01 2.6 -26352.2157459554 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9119.9999999972 0.0000000028 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: 0.0000000027 + Total charge density g-space grids: 0.0000000027 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14750.99671357841908 + Hartree energy: 9513.68789364299482 + Exchange-correlation energy: -4303.69655074734146 + + Total energy: -26352.21574595543643 + + outer SCF iter = 28 RMS gradient = 0.15E-06 energy = -26352.2157459554 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 18.4 0.00000019 -26352.2157459576 -6.40E-08 + 2 OT LS 0.33E-01 2.6 -26352.2157458889 + 3 OT CG 0.33E-01 6.1 0.00000014 -26352.2157460197 -6.22E-08 + 4 OT LS 0.55E-01 2.5 -26352.2157460702 + 5 OT CG 0.55E-01 6.2 0.00000016 -26352.2157460801 -6.03E-08 + 6 OT LS 0.48E-01 2.7 -26352.2157461415 + 7 OT CG 0.48E-01 6.2 0.00000017 -26352.2157461429 -6.28E-08 + 8 OT LS 0.42E-01 2.6 -26352.2157462056 + 9 OT CG 0.42E-01 6.2 0.00000015 -26352.2157462066 -6.37E-08 + 10 OT LS 0.50E-01 2.6 -26352.2157462651 + 11 OT CG 0.50E-01 6.2 0.00000014 -26352.2157462664 -5.98E-08 + 12 OT LS 0.51E-01 2.6 -26352.2157463167 + 13 OT CG 0.51E-01 6.3 0.00000014 -26352.2157463167 -5.04E-08 + 14 OT LS 0.46E-01 2.5 -26352.2157463622 + 15 OT CG 0.46E-01 6.2 0.00000014 -26352.2157463627 -4.60E-08 + 16 OT LS 0.48E-01 2.5 -26352.2157464099 + 17 OT CG 0.48E-01 6.2 0.00000014 -26352.2157464100 -4.73E-08 + 18 OT LS 0.43E-01 2.6 -26352.2157464549 + 19 OT CG 0.43E-01 6.2 0.00000013 -26352.2157464555 -4.55E-08 + 20 OT LS 0.57E-01 2.6 -26352.2157465056 + 21 OT CG 0.57E-01 6.2 0.00000014 -26352.2157465086 -5.31E-08 + 22 OT LS 0.55E-01 2.6 -26352.2157465628 + 23 OT CG 0.55E-01 6.2 0.00000013 -26352.2157465628 -5.42E-08 + 24 OT LS 0.57E-01 2.6 -26352.2157466175 + 25 OT CG 0.57E-01 6.2 0.00000014 -26352.2157466175 -5.47E-08 + 26 OT LS 0.51E-01 2.6 -26352.2157466706 + 27 OT CG 0.51E-01 6.2 0.00000014 -26352.2157466715 -5.40E-08 + 28 OT LS 0.48E-01 2.6 -26352.2157467210 + 29 OT CG 0.48E-01 6.3 0.00000016 -26352.2157467212 -4.97E-08 + 30 OT LS 0.39E-01 2.6 -26352.2157467685 + 31 OT CG 0.39E-01 6.2 0.00000013 -26352.2157467713 -5.01E-08 + 32 OT LS 0.64E-01 2.6 -26352.2157468207 + 33 OT CG 0.64E-01 6.1 0.00000012 -26352.2157468298 -5.85E-08 + 34 OT LS 0.67E-01 2.5 -26352.2157468793 + 35 OT CG 0.67E-01 6.2 0.00000011 -26352.2157468794 -4.96E-08 + 36 OT LS 0.62E-01 2.6 -26352.2157469214 + 37 OT CG 0.62E-01 6.2 0.00000013 -26352.2157469216 -4.22E-08 + 38 OT LS 0.47E-01 2.5 -26352.2157469609 + 39 OT CG 0.47E-01 6.3 0.00000013 -26352.2157469656 -4.40E-08 + 40 OT LS 0.49E-01 2.6 -26352.2157470104 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9119.9999999985 0.0000000015 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: 0.0000000013 + Total charge density g-space grids: 0.0000000013 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14750.99040181338569 + Hartree energy: 9513.69318839022526 + Exchange-correlation energy: -4303.69553478450234 + + Total energy: -26352.21574701039572 + + outer SCF iter = 29 RMS gradient = 0.13E-06 energy = -26352.2157470104 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 18.3 0.00000019 -26352.2157470105 -4.49E-08 + 2 OT LS 0.24E-01 2.6 -26352.2157468048 + 3 OT CG 0.24E-01 6.2 0.00000013 -26352.2157470542 -4.38E-08 + 4 OT LS 0.47E-01 2.6 -26352.2157470851 + 5 OT CG 0.47E-01 6.2 0.00000013 -26352.2157470953 -4.11E-08 + 6 OT LS 0.45E-01 2.6 -26352.2157471337 + 7 OT CG 0.45E-01 6.3 0.00000011 -26352.2157471338 -3.85E-08 + 8 OT LS 0.72E-01 2.5 -26352.2157471714 + 9 OT CG 0.72E-01 6.3 0.00000011 -26352.2157471777 -4.39E-08 + 10 OT LS 0.77E-01 2.5 -26352.2157472275 + 11 OT CG 0.77E-01 6.3 0.00000012 -26352.2157472278 -5.01E-08 + 12 OT LS 0.54E-01 2.6 -26352.2157472609 + 13 OT CG 0.54E-01 6.2 0.00000014 -26352.2157472690 -4.12E-08 + 14 OT LS 0.37E-01 2.6 -26352.2157473011 + 15 OT CG 0.37E-01 6.2 0.00000012 -26352.2157473086 -3.96E-08 + 16 OT LS 0.52E-01 2.6 -26352.2157473475 + 17 OT CG 0.52E-01 6.1 0.00000012 -26352.2157473509 -4.23E-08 + 18 OT LS 0.51E-01 2.6 -26352.2157473917 + 19 OT CG 0.51E-01 6.2 0.00000011 -26352.2157473918 -4.09E-08 + 20 OT LS 0.55E-01 2.6 -26352.2157474305 + 21 OT CG 0.55E-01 6.2 0.00000011 -26352.2157474308 -3.90E-08 + 22 OT LS 0.53E-01 2.6 -26352.2157474677 + 23 OT CG 0.53E-01 6.2 0.00000011 -26352.2157474678 -3.70E-08 + 24 OT LS 0.48E-01 2.6 -26352.2157474983 + 25 OT CG 0.48E-01 6.1 0.00000011 -26352.2157474986 -3.08E-08 + 26 OT LS 0.44E-01 2.6 -26352.2157475295 + 27 OT CG 0.44E-01 6.2 0.00000011 -26352.2157475297 -3.11E-08 + 28 OT LS 0.46E-01 2.6 -26352.2157475594 + 29 OT CG 0.46E-01 6.2 0.00000011 -26352.2157475595 -2.98E-08 + 30 OT LS 0.50E-01 2.6 -26352.2157475910 + 31 OT CG 0.50E-01 6.2 0.00000011 -26352.2157475911 -3.16E-08 + 32 OT LS 0.59E-01 2.6 -26352.2157476265 + 33 OT CG 0.59E-01 6.3 0.00000012 -26352.2157476275 -3.64E-08 + 34 OT LS 0.52E-01 2.6 -26352.2157476639 + 35 OT CG 0.52E-01 6.1 0.00000013 -26352.2157476647 -3.72E-08 + 36 OT LS 0.41E-01 2.6 -26352.2157476979 + 37 OT CG 0.41E-01 6.2 0.00000012 -26352.2157477004 -3.57E-08 + 38 OT LS 0.46E-01 2.6 -26352.2157477336 + 39 OT CG 0.46E-01 6.3 0.00000010 -26352.2157477340 -3.36E-08 + 40 OT LS 0.56E-01 2.6 -26352.2157477660 + + Leaving inner SCF loop after reaching 40 steps. + + + Electronic density on regular grids: -9119.9999999992 0.0000000008 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: 0.0000000006 + Total charge density g-space grids: 0.0000000006 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14750.99661608331553 + Hartree energy: 9513.68799590936396 + Exchange-correlation energy: -4303.69655732916999 + + Total energy: -26352.21574776599664 + + outer SCF iter = 30 RMS gradient = 0.10E-06 energy = -26352.2157477660 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 18.4 0.00000014 -26352.2157477669 -3.29E-08 + 2 OT LS 0.32E-01 2.6 -26352.2157477255 + 3 OT CG 0.32E-01 6.2 0.00000010 -26352.2157477989 -3.20E-08 + 4 OT LS 0.56E-01 2.7 -26352.2157478245 + 5 OT CG 0.56E-01 6.2 0.00000011 -26352.2157478304 -3.15E-08 + 6 OT LS 0.48E-01 2.7 -26352.2157478621 + 7 OT CG 0.48E-01 6.2 0.00000012 -26352.2157478629 -3.25E-08 + 8 OT LS 0.42E-01 2.5 -26352.2157478949 + 9 OT CG 0.42E-01 6.1 0.00000011 -26352.2157478956 -3.27E-08 + 10 OT LS 0.50E-01 2.6 -26352.2157479258 + 11 OT CG 0.50E-01 6.2 0.00000010 -26352.2157479265 -3.09E-08 + + *** SCF run converged in 11 steps *** + + + Electronic density on regular grids: -9120.0000000000 -0.0000000000 + Core density on regular grids: 9119.9999999998 -0.0000000002 + Total charge density on r-space grids: -0.0000000002 + Total charge density g-space grids: -0.0000000002 + + Overlap energy of the core charge distribution: 0.00004293069440 + Self energy of the core charge distribution: -46313.20384536019992 + Core Hamiltonian energy: 14750.99274522304768 + Hartree energy: 9513.69123574963669 + Exchange-correlation energy: -4303.69592646972978 + + Total energy: -26352.21574792654792 + + outer SCF iter = 31 RMS gradient = 0.98E-07 energy = -26352.2157479265 + outer SCF loop converged in 31 iterations or 1211 steps + + + The electron density is written in cube file format to the file: + + aiida-ELECTRON_DENSITY-1_0.cube + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 C 1 4.029068 -0.029068 + 2 C 1 4.051706 -0.051706 + 3 C 1 3.935072 0.064928 + 4 N 2 5.205609 -0.205609 + 5 C 1 3.943021 0.056979 + 6 C 1 4.050298 -0.050298 + 7 C 1 4.032261 -0.032261 + 8 C 1 3.951915 0.048085 + 9 N 2 5.193206 -0.193206 + 10 C 1 3.937906 0.062094 + 11 C 1 4.024481 -0.024481 + 12 C 1 4.031525 -0.031525 + 13 C 1 4.038249 -0.038249 + 14 C 1 3.940459 0.059541 + 15 N 2 5.204922 -0.204922 + 16 C 1 3.951392 0.048608 + 17 C 1 4.030081 -0.030081 + 18 C 1 4.053292 -0.053292 + 19 C 1 4.034466 -0.034466 + 20 C 1 3.940650 0.059350 + 21 N 2 5.201113 -0.201113 + 22 C 1 3.933228 0.066772 + 23 C 1 4.036508 -0.036508 + 24 C 1 4.023507 -0.023507 + 25 Zn 3 11.337831 0.662169 + 26 C 1 4.013594 -0.013594 + 27 C 1 4.012922 -0.012922 + 28 C 1 4.010029 -0.010029 + 29 C 1 4.011852 -0.011852 + 30 C 1 4.005112 -0.005112 + 31 C 1 3.999853 0.000147 + 32 C 1 4.001268 -0.001268 + 33 C 1 4.008644 -0.008644 + 34 C 1 4.015576 -0.015576 + 35 C 1 4.005925 -0.005925 + 36 C 1 4.010356 -0.010356 + 37 C 1 4.006470 -0.006470 + 38 C 1 4.006507 -0.006507 + 39 C 1 4.019991 -0.019991 + 40 C 1 4.007605 -0.007605 + 41 C 1 4.000667 -0.000667 + 42 C 1 4.002375 -0.002375 + 43 C 1 4.002772 -0.002772 + 44 C 1 4.013113 -0.013113 + 45 C 1 4.000819 -0.000819 + 46 C 1 4.005668 -0.005668 + 47 C 1 4.007046 -0.007046 + 48 C 1 3.998957 0.001043 + 49 C 1 4.020494 -0.020494 + 50 C 1 4.021751 -0.021751 + 51 C 1 4.053097 -0.053097 + 52 C 1 4.065871 -0.065871 + 53 C 1 4.001027 -0.001027 + 54 C 1 4.005708 -0.005708 + 55 C 1 4.070943 -0.070943 + 56 C 1 4.061344 -0.061344 + 57 C 1 4.031190 -0.031190 + 58 C 1 4.003366 -0.003366 + 59 C 1 4.071651 -0.071651 + 60 C 1 4.057086 -0.057086 + 61 C 1 4.027877 -0.027877 + 62 C 1 4.017914 -0.017914 + 63 C 1 4.054716 -0.054716 + 64 C 1 4.061302 -0.061302 + 65 C 1 4.003869 -0.003869 + 66 C 1 4.011076 -0.011076 + 67 C 1 4.011268 -0.011268 + 68 C 1 4.006482 -0.006482 + 69 C 1 3.997579 0.002421 + 70 C 1 4.009215 -0.009215 + 71 C 1 3.995591 0.004409 + 72 C 1 4.021000 -0.021000 + 73 C 1 4.060665 -0.060665 + 74 C 1 4.076680 -0.076680 + 75 C 1 4.061847 -0.061847 + 76 C 1 4.018474 -0.018474 + 77 C 1 4.021233 -0.021233 + 78 C 1 4.061791 -0.061791 + 79 C 1 4.072689 -0.072689 + 80 C 1 4.066995 -0.066995 + 81 C 1 4.016676 -0.016676 + 82 C 1 4.063591 -0.063591 + 83 C 1 4.058911 -0.058911 + 84 C 1 4.089391 -0.089391 + 85 C 1 4.059241 -0.059241 + 86 C 1 4.021778 -0.021778 + 87 C 1 4.025071 -0.025071 + 88 C 1 4.042972 -0.042972 + 89 C 1 4.066173 -0.066173 + 90 C 1 4.025087 -0.025087 + 91 C 1 4.058465 -0.058465 + 92 C 1 4.060509 -0.060509 + 93 C 1 4.110416 -0.110416 + 94 C 1 4.044082 -0.044082 + 95 C 1 4.025337 -0.025337 + 96 C 1 3.997844 0.002156 + 97 C 1 4.022515 -0.022515 + 98 C 1 4.054938 -0.054938 + 99 C 1 4.024202 -0.024202 + 100 C 1 4.024293 -0.024293 + 101 C 1 4.002817 -0.002817 + 102 C 1 4.020145 -0.020145 + 103 C 1 4.051679 -0.051679 + 104 C 1 4.066341 -0.066341 + 105 C 1 4.065631 -0.065631 + 106 C 1 4.062159 -0.062159 + 107 C 1 4.066626 -0.066626 + 108 C 1 4.063996 -0.063996 + 109 C 1 4.065091 -0.065091 + 110 H 4 0.910204 0.089796 + 111 H 4 0.921513 0.078487 + 112 H 4 0.927955 0.072045 + 113 H 4 0.907552 0.092448 + 114 H 4 0.931943 0.068057 + 115 H 4 0.905773 0.094227 + 116 H 4 0.910369 0.089631 + 117 H 4 0.925602 0.074398 + 118 H 4 0.903331 0.096669 + 119 H 4 0.898736 0.101264 + 120 H 4 0.904460 0.095540 + 121 H 4 0.899919 0.100081 + 122 H 4 0.896014 0.103986 + 123 H 4 0.902415 0.097585 + 124 H 4 0.903561 0.096439 + 125 H 4 0.903910 0.096090 + 126 H 4 0.923643 0.076357 + 127 H 4 0.899509 0.100491 + 128 H 4 0.905226 0.094774 + 129 H 4 0.928166 0.071834 + 130 H 4 0.909291 0.090709 + 131 H 4 0.923920 0.076080 + 132 H 4 0.915538 0.084462 + 133 H 4 0.898343 0.101657 + 134 H 4 0.907006 0.092994 + 135 H 4 0.905472 0.094528 + 136 H 4 0.902356 0.097644 + 137 H 4 0.899002 0.100998 + 138 H 4 0.903184 0.096816 + 139 H 4 0.903080 0.096920 + 140 H 4 0.902623 0.097377 + 141 H 4 0.906277 0.093723 + 142 Au 5 11.083952 -0.083952 + 143 Au 5 11.084693 -0.084693 + 144 Au 5 11.085651 -0.085651 + 145 Au 5 11.085488 -0.085488 + 146 Au 5 11.085835 -0.085835 + 147 Au 5 11.087179 -0.087179 + 148 Au 5 11.087312 -0.087312 + 149 Au 5 11.088406 -0.088406 + 150 Au 5 11.084745 -0.084745 + 151 Au 5 11.087242 -0.087242 + 152 Au 5 11.086355 -0.086355 + 153 Au 5 11.086466 -0.086466 + 154 Au 5 11.085190 -0.085190 + 155 Au 5 11.085234 -0.085234 + 156 Au 5 11.085797 -0.085797 + 157 Au 5 11.085306 -0.085306 + 158 Au 5 11.085476 -0.085476 + 159 Au 5 11.085501 -0.085501 + 160 Au 5 11.085651 -0.085651 + 161 Au 5 11.086350 -0.086350 + 162 Au 5 11.086828 -0.086828 + 163 Au 5 11.088315 -0.088315 + 164 Au 5 11.090620 -0.090620 + 165 Au 5 11.096439 -0.096439 + 166 Au 5 11.086912 -0.086912 + 167 Au 5 11.087649 -0.087649 + 168 Au 5 11.085314 -0.085314 + 169 Au 5 11.087491 -0.087491 + 170 Au 5 11.085632 -0.085632 + 171 Au 5 11.086518 -0.086518 + 172 Au 5 11.084420 -0.084420 + 173 Au 5 11.084155 -0.084155 + 174 Au 5 11.085367 -0.085367 + 175 Au 5 11.085811 -0.085811 + 176 Au 5 11.084549 -0.084549 + 177 Au 5 11.088281 -0.088281 + 178 Au 5 11.093476 -0.093476 + 179 Au 5 11.077748 -0.077748 + 180 Au 5 11.087681 -0.087681 + 181 Au 5 11.073986 -0.073986 + 182 Au 5 11.089310 -0.089310 + 183 Au 5 11.102238 -0.102238 + 184 Au 5 11.091198 -0.091198 + 185 Au 5 11.103883 -0.103883 + 186 Au 5 11.092385 -0.092385 + 187 Au 5 11.088591 -0.088591 + 188 Au 5 11.085358 -0.085358 + 189 Au 5 11.085817 -0.085817 + 190 Au 5 11.083600 -0.083600 + 191 Au 5 11.083674 -0.083674 + 192 Au 5 11.085597 -0.085597 + 193 Au 5 11.086876 -0.086876 + 194 Au 5 11.094014 -0.094014 + 195 Au 5 11.068075 -0.068075 + 196 Au 5 11.043436 -0.043436 + 197 Au 5 11.045507 -0.045507 + 198 Au 5 11.071200 -0.071200 + 199 Au 5 11.090329 -0.090329 + 200 Au 5 11.082632 -0.082632 + 201 Au 5 11.044092 -0.044092 + 202 Au 5 11.091907 -0.091907 + 203 Au 5 11.094766 -0.094766 + 204 Au 5 11.086917 -0.086917 + 205 Au 5 11.084962 -0.084962 + 206 Au 5 11.084982 -0.084982 + 207 Au 5 11.085149 -0.085149 + 208 Au 5 11.087330 -0.087330 + 209 Au 5 11.088594 -0.088594 + 210 Au 5 11.094038 -0.094038 + 211 Au 5 11.067908 -0.067908 + 212 Au 5 11.045773 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10.996346 0.003654 + 775 Au 5 10.996442 0.003558 + 776 Au 5 10.994075 0.005925 + 777 Au 5 10.994096 0.005904 + 778 Au 5 10.995658 0.004342 + 779 Au 5 10.996236 0.003764 + 780 Au 5 10.994330 0.005670 + 781 Au 5 10.994622 0.005378 + 782 Au 5 10.994386 0.005614 + 783 Au 5 10.994677 0.005323 + 784 Au 5 10.994084 0.005916 + 785 Au 5 10.994975 0.005025 + 786 Au 5 10.994439 0.005561 + 787 Au 5 10.996791 0.003209 + 788 Au 5 10.994024 0.005976 + 789 Au 5 10.994939 0.005061 + 790 Au 5 10.996847 0.003153 + 791 Au 5 10.997180 0.002820 + 792 Au 5 10.995040 0.004960 + 793 Au 5 10.995726 0.004274 + 794 Au 5 10.995282 0.004718 + 795 Au 5 10.994795 0.005205 + 796 Au 5 10.994129 0.005871 + 797 Au 5 10.994809 0.005191 + 798 Au 5 10.994111 0.005889 + 799 Au 5 10.994389 0.005611 + 800 Au 5 10.994575 0.005425 + 801 Au 5 10.994655 0.005345 + 802 Au 5 10.995572 0.004428 + 803 Au 5 10.996083 0.003917 + 804 Au 5 10.996010 0.003990 + 805 Au 5 10.994953 0.005047 + 806 Au 5 10.994107 0.005893 + 807 Au 5 10.997650 0.002350 + 808 Au 5 10.997137 0.002863 + 809 Au 5 10.995406 0.004594 + 810 Au 5 10.994574 0.005426 + 811 Au 5 10.993858 0.006142 + 812 Au 5 10.994295 0.005705 + 813 Au 5 10.994414 0.005586 + 814 Au 5 10.994421 0.005579 + 815 Au 5 10.994381 0.005619 + 816 Au 5 10.994342 0.005658 + 817 Au 5 10.994006 0.005994 + 818 Au 5 10.995234 0.004766 + 819 Au 5 10.994868 0.005132 + 820 Au 5 10.995671 0.004329 + 821 Au 5 10.995966 0.004034 + 822 Au 5 10.996824 0.003176 + 823 Au 5 10.996341 0.003659 + 824 Au 5 10.995282 0.004718 + 825 Au 5 10.994709 0.005291 + 826 Au 5 10.995331 0.004669 + 827 Au 5 10.994463 0.005537 + 828 Au 5 10.994585 0.005415 + 829 Au 5 10.994447 0.005553 + 830 Au 5 10.994914 0.005086 + 831 Au 5 10.994996 0.005004 + 832 Au 5 10.994035 0.005965 + 833 Au 5 10.995078 0.004922 + 834 Au 5 10.995155 0.004845 + 835 Au 5 10.995409 0.004591 + 836 Au 5 10.995614 0.004386 + 837 Au 5 10.995483 0.004517 + 838 Au 5 10.995959 0.004041 + 839 Au 5 10.995211 0.004789 + 840 Au 5 10.993675 0.006325 + 841 Au 5 10.994863 0.005137 + 842 Au 5 10.995565 0.004435 + 843 Au 5 10.995070 0.004930 + 844 Au 5 10.994413 0.005587 + 845 Au 5 10.994614 0.005386 + 846 Au 5 10.994465 0.005535 + 847 Au 5 10.994471 0.005529 + 848 Au 5 10.994170 0.005830 + 849 Au 5 10.995460 0.004540 + 850 Au 5 10.995581 0.004419 + 851 Au 5 10.995355 0.004645 + 852 Au 5 10.994518 0.005482 + 853 Au 5 10.995142 0.004858 + 854 Au 5 10.996325 0.003675 + 855 Au 5 10.997105 0.002895 + 856 Au 5 10.994614 0.005386 + 857 Au 5 10.994928 0.005072 + 858 Au 5 10.994780 0.005220 + 859 Au 5 10.994632 0.005368 + 860 Au 5 10.994196 0.005804 + 861 Au 5 10.994981 0.005019 + 862 Au 5 10.994239 0.005761 + 863 Au 5 10.993872 0.006128 + 864 Au 5 10.994466 0.005534 + 865 Au 5 10.994328 0.005672 + 866 Au 5 10.995094 0.004906 + 867 Au 5 10.994741 0.005259 + 868 Au 5 10.995156 0.004844 + 869 Au 5 10.994054 0.005946 + 870 Au 5 10.995163 0.004837 + 871 Au 5 10.995346 0.004654 + 872 Au 5 10.996088 0.003912 + 873 Au 5 10.994840 0.005160 + 874 Au 5 10.994635 0.005365 + 875 Au 5 10.994601 0.005399 + 876 Au 5 10.994715 0.005285 + 877 Au 5 10.994622 0.005378 + 878 Au 5 10.994484 0.005516 + 879 Au 5 10.994508 0.005492 + 880 Au 5 10.994536 0.005464 + 881 Au 5 10.994532 0.005468 + 882 Au 5 10.994968 0.005032 + 883 Au 5 10.994746 0.005254 + 884 Au 5 10.994599 0.005401 + 885 Au 5 10.994217 0.005783 + 886 Au 5 10.993959 0.006041 + 887 Au 5 10.994391 0.005609 + 888 Au 5 10.994790 0.005210 + 889 Au 5 10.994169 0.005831 + 890 Au 5 10.994552 0.005448 + 891 Au 5 10.994386 0.005614 + 892 Au 5 10.994517 0.005483 + 893 Au 5 10.994664 0.005336 + 894 Au 5 10.995096 0.004904 + 895 Au 5 10.995203 0.004797 + 896 Au 5 10.994340 0.005660 + 897 Au 5 10.994650 0.005350 + 898 Au 5 10.994750 0.005250 + 899 Au 5 10.994404 0.005596 + 900 Au 5 10.994179 0.005821 + 901 Au 5 10.994349 0.005651 + 902 Au 5 10.994368 0.005632 + 903 Au 5 10.994711 0.005289 + 904 Au 5 10.993966 0.006034 + 905 Au 5 10.994252 0.005748 + 906 Au 5 10.994463 0.005537 + 907 Au 5 10.994353 0.005647 + 908 Au 5 10.994132 0.005868 + 909 Au 5 10.994632 0.005368 + 910 H 4 1.062155 -0.062155 + 911 H 4 1.062185 -0.062185 + 912 H 4 1.061862 -0.061862 + 913 H 4 1.061955 -0.061955 + 914 H 4 1.061874 -0.061874 + 915 H 4 1.062261 -0.062261 + 916 H 4 1.061973 -0.061973 + 917 H 4 1.062317 -0.062317 + 918 H 4 1.061910 -0.061910 + 919 H 4 1.062197 -0.062197 + 920 H 4 1.062015 -0.062015 + 921 H 4 1.062008 -0.062008 + 922 H 4 1.061987 -0.061987 + 923 H 4 1.062230 -0.062230 + 924 H 4 1.061907 -0.061907 + 925 H 4 1.062084 -0.062084 + 926 H 4 1.062116 -0.062116 + 927 H 4 1.062044 -0.062044 + 928 H 4 1.062087 -0.062087 + 929 H 4 1.062056 -0.062056 + 930 H 4 1.062097 -0.062097 + 931 H 4 1.062074 -0.062074 + 932 H 4 1.062025 -0.062025 + 933 H 4 1.061797 -0.061797 + 934 H 4 1.061960 -0.061960 + 935 H 4 1.061914 -0.061914 + 936 H 4 1.061991 -0.061991 + 937 H 4 1.061876 -0.061876 + 938 H 4 1.062046 -0.062046 + 939 H 4 1.061865 -0.061865 + 940 H 4 1.061976 -0.061976 + 941 H 4 1.061870 -0.061870 + 942 H 4 1.062266 -0.062266 + 943 H 4 1.061900 -0.061900 + 944 H 4 1.062234 -0.062234 + 945 H 4 1.061934 -0.061934 + 946 H 4 1.062182 -0.062182 + 947 H 4 1.062033 -0.062033 + 948 H 4 1.062032 -0.062032 + 949 H 4 1.061934 -0.061934 + 950 H 4 1.062442 -0.062442 + 951 H 4 1.062062 -0.062062 + 952 H 4 1.062207 -0.062207 + 953 H 4 1.062045 -0.062045 + 954 H 4 1.062053 -0.062053 + 955 H 4 1.062130 -0.062130 + 956 H 4 1.062014 -0.062014 + 957 H 4 1.062034 -0.062034 + 958 H 4 1.062068 -0.062068 + 959 H 4 1.061873 -0.061873 + 960 H 4 1.061906 -0.061906 + 961 H 4 1.061944 -0.061944 + 962 H 4 1.061887 -0.061887 + 963 H 4 1.062085 -0.062085 + 964 H 4 1.062241 -0.062241 + 965 H 4 1.062241 -0.062241 + 966 H 4 1.061800 -0.061800 + 967 H 4 1.061892 -0.061892 + 968 H 4 1.062324 -0.062324 + 969 H 4 1.062181 -0.062181 + 970 H 4 1.062155 -0.062155 + 971 H 4 1.062047 -0.062047 + 972 H 4 1.062132 -0.062132 + 973 H 4 1.062174 -0.062174 + 974 H 4 1.061995 -0.061995 + 975 H 4 1.062458 -0.062458 + 976 H 4 1.061660 -0.061660 + 977 H 4 1.062052 -0.062052 + 978 H 4 1.062059 -0.062059 + 979 H 4 1.062342 -0.062342 + 980 H 4 1.062124 -0.062124 + 981 H 4 1.062098 -0.062098 + 982 H 4 1.061691 -0.061691 + 983 H 4 1.062808 -0.062808 + 984 H 4 1.062409 -0.062409 + 985 H 4 1.061844 -0.061844 + 986 H 4 1.062227 -0.062227 + 987 H 4 1.062070 -0.062070 + 988 H 4 1.061914 -0.061914 + 989 H 4 1.062147 -0.062147 + 990 H 4 1.062081 -0.062081 + 991 H 4 1.062248 -0.062248 + 992 H 4 1.061967 -0.061967 + 993 H 4 1.061978 -0.061978 + 994 H 4 1.062044 -0.062044 + 995 H 4 1.062017 -0.062017 + 996 H 4 1.061921 -0.061921 + 997 H 4 1.061957 -0.061957 + 998 H 4 1.062160 -0.062160 + 999 H 4 1.062147 -0.062147 + 1000 H 4 1.061853 -0.061853 + 1001 H 4 1.061913 -0.061913 + 1002 H 4 1.061934 -0.061934 + 1003 H 4 1.061877 -0.061877 + 1004 H 4 1.061882 -0.061882 + 1005 H 4 1.061995 -0.061995 + 1006 H 4 1.062275 -0.062275 + 1007 H 4 1.061879 -0.061879 + 1008 H 4 1.061964 -0.061964 + 1009 H 4 1.062224 -0.062224 + 1010 H 4 1.061970 -0.061970 + 1011 H 4 1.062458 -0.062458 + 1012 H 4 1.062353 -0.062353 + 1013 H 4 1.061736 -0.061736 + 1014 H 4 1.062298 -0.062298 + 1015 H 4 1.062085 -0.062085 + 1016 H 4 1.061977 -0.061977 + 1017 H 4 1.062140 -0.062140 + 1018 H 4 1.062078 -0.062078 + 1019 H 4 1.061931 -0.061931 + 1020 H 4 1.062046 -0.062046 + 1021 H 4 1.061929 -0.061929 + 1022 H 4 1.062071 -0.062071 + 1023 H 4 1.061844 -0.061844 + 1024 H 4 1.061723 -0.061723 + 1025 H 4 1.062078 -0.062078 + 1026 H 4 1.062215 -0.062215 + 1027 H 4 1.062268 -0.062268 + 1028 H 4 1.061914 -0.061914 + 1029 H 4 1.062191 -0.062191 + 1030 H 4 1.062000 -0.062000 + 1031 H 4 1.062320 -0.062320 + 1032 H 4 1.062203 -0.062203 + 1033 H 4 1.062173 -0.062173 + 1034 H 4 1.062151 -0.062151 + 1035 H 4 1.061854 -0.061854 + 1036 H 4 1.062257 -0.062257 + 1037 H 4 1.062216 -0.062216 + 1038 H 4 1.062216 -0.062216 + 1039 H 4 1.062156 -0.062156 + 1040 H 4 1.062046 -0.062046 + 1041 H 4 1.062162 -0.062162 + 1042 H 4 1.061887 -0.061887 + 1043 H 4 1.062542 -0.062542 + 1044 H 4 1.061631 -0.061631 + 1045 H 4 1.062566 -0.062566 + 1046 H 4 1.061784 -0.061784 + 1047 H 4 1.062311 -0.062311 + 1048 H 4 1.062037 -0.062037 + 1049 H 4 1.061906 -0.061906 + 1050 H 4 1.062013 -0.062013 + 1051 H 4 1.062145 -0.062145 + 1052 H 4 1.061988 -0.061988 + 1053 H 4 1.062041 -0.062041 + 1054 H 4 1.062018 -0.062018 + 1055 H 4 1.061982 -0.061982 + 1056 H 4 1.062116 -0.062116 + 1057 H 4 1.062053 -0.062053 + 1058 H 4 1.062045 -0.062045 + 1059 H 4 1.061945 -0.061945 + 1060 H 4 1.062109 -0.062109 + 1061 H 4 1.061964 -0.061964 + 1062 H 4 1.061839 -0.061839 + 1063 H 4 1.062254 -0.062254 + 1064 H 4 1.062243 -0.062243 + 1065 H 4 1.062026 -0.062026 + 1066 H 4 1.062195 -0.062195 + 1067 H 4 1.061924 -0.061924 + 1068 H 4 1.061940 -0.061940 + 1069 H 4 1.062004 -0.062004 + 1070 H 4 1.062102 -0.062102 + 1071 H 4 1.061975 -0.061975 + 1072 H 4 1.061915 -0.061915 + 1073 H 4 1.062052 -0.062052 + 1074 H 4 1.062175 -0.062175 + 1075 H 4 1.061827 -0.061827 + 1076 H 4 1.061934 -0.061934 + 1077 H 4 1.061901 -0.061901 + 1078 H 4 1.062126 -0.062126 + 1079 H 4 1.062038 -0.062038 + 1080 H 4 1.062046 -0.062046 + 1081 H 4 1.062118 -0.062118 + 1082 H 4 1.062133 -0.062133 + 1083 H 4 1.061953 -0.061953 + 1084 H 4 1.061967 -0.061967 + 1085 H 4 1.061999 -0.061999 + 1086 H 4 1.062292 -0.062292 + 1087 H 4 1.061857 -0.061857 + 1088 H 4 1.061963 -0.061963 + 1089 H 4 1.062194 -0.062194 + 1090 H 4 1.062026 -0.062026 + 1091 H 4 1.061920 -0.061920 + 1092 H 4 1.061849 -0.061849 + 1093 H 4 1.061950 -0.061950 + 1094 H 4 1.061716 -0.061716 + 1095 H 4 1.061982 -0.061982 + 1096 H 4 1.061905 -0.061905 + 1097 H 4 1.062270 -0.062270 + 1098 H 4 1.062005 -0.062005 + 1099 H 4 1.061930 -0.061930 + 1100 H 4 1.062361 -0.062361 + 1101 H 4 1.062288 -0.062288 + # Total charge 9120.000000 -0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 C 1 4.000 3.969 0.031 + 2 C 1 4.000 3.963 0.037 + 3 C 1 4.000 3.833 0.167 + 4 N 2 5.000 4.892 0.108 + 5 C 1 4.000 3.831 0.169 + 6 C 1 4.000 3.950 0.050 + 7 C 1 4.000 3.970 0.030 + 8 C 1 4.000 3.824 0.176 + 9 N 2 5.000 4.899 0.101 + 10 C 1 4.000 3.828 0.172 + 11 C 1 4.000 3.928 0.072 + 12 C 1 4.000 3.972 0.028 + 13 C 1 4.000 3.974 0.026 + 14 C 1 4.000 3.835 0.165 + 15 N 2 5.000 4.907 0.093 + 16 C 1 4.000 3.828 0.172 + 17 C 1 4.000 3.925 0.075 + 18 C 1 4.000 3.945 0.055 + 19 C 1 4.000 3.972 0.028 + 20 C 1 4.000 3.831 0.169 + 21 N 2 5.000 4.897 0.103 + 22 C 1 4.000 3.828 0.172 + 23 C 1 4.000 3.917 0.083 + 24 C 1 4.000 3.930 0.070 + 25 Zn 3 12.000 13.167 -1.167 + 26 C 1 4.000 3.952 0.048 + 27 C 1 4.000 3.938 0.062 + 28 C 1 4.000 3.960 0.040 + 29 C 1 4.000 3.953 0.047 + 30 C 1 4.000 3.953 0.047 + 31 C 1 4.000 3.963 0.037 + 32 C 1 4.000 3.966 0.034 + 33 C 1 4.000 3.939 0.061 + 34 C 1 4.000 3.950 0.050 + 35 C 1 4.000 3.936 0.064 + 36 C 1 4.000 3.937 0.063 + 37 C 1 4.000 3.945 0.055 + 38 C 1 4.000 3.926 0.074 + 39 C 1 4.000 3.936 0.064 + 40 C 1 4.000 3.951 0.049 + 41 C 1 4.000 3.965 0.035 + 42 C 1 4.000 3.976 0.024 + 43 C 1 4.000 3.949 0.051 + 44 C 1 4.000 3.954 0.046 + 45 C 1 4.000 3.948 0.052 + 46 C 1 4.000 3.949 0.051 + 47 C 1 4.000 3.964 0.036 + 48 C 1 4.000 3.948 0.052 + 49 C 1 4.000 3.949 0.051 + 50 C 1 4.000 3.927 0.073 + 51 C 1 4.000 4.347 -0.347 + 52 C 1 4.000 4.360 -0.360 + 53 C 1 4.000 3.934 0.066 + 54 C 1 4.000 3.932 0.068 + 55 C 1 4.000 4.387 -0.387 + 56 C 1 4.000 4.338 -0.338 + 57 C 1 4.000 3.943 0.057 + 58 C 1 4.000 3.930 0.070 + 59 C 1 4.000 4.278 -0.278 + 60 C 1 4.000 4.237 -0.237 + 61 C 1 4.000 3.953 0.047 + 62 C 1 4.000 3.933 0.067 + 63 C 1 4.000 4.342 -0.342 + 64 C 1 4.000 4.354 -0.354 + 65 C 1 4.000 3.936 0.064 + 66 C 1 4.000 3.958 0.042 + 67 C 1 4.000 3.949 0.051 + 68 C 1 4.000 3.928 0.072 + 69 C 1 4.000 3.923 0.077 + 70 C 1 4.000 3.934 0.066 + 71 C 1 4.000 3.915 0.085 + 72 C 1 4.000 3.934 0.066 + 73 C 1 4.000 4.280 -0.280 + 74 C 1 4.000 4.281 -0.281 + 75 C 1 4.000 4.282 -0.282 + 76 C 1 4.000 3.927 0.073 + 77 C 1 4.000 3.937 0.063 + 78 C 1 4.000 4.252 -0.252 + 79 C 1 4.000 4.253 -0.253 + 80 C 1 4.000 4.265 -0.265 + 81 C 1 4.000 3.932 0.068 + 82 C 1 4.000 4.294 -0.294 + 83 C 1 4.000 4.299 -0.299 + 84 C 1 4.000 4.231 -0.231 + 85 C 1 4.000 4.210 -0.210 + 86 C 1 4.000 3.956 0.044 + 87 C 1 4.000 3.932 0.068 + 88 C 1 4.000 4.243 -0.243 + 89 C 1 4.000 4.243 -0.243 + 90 C 1 4.000 3.938 0.062 + 91 C 1 4.000 4.362 -0.362 + 92 C 1 4.000 4.374 -0.374 + 93 C 1 4.000 4.198 -0.198 + 94 C 1 4.000 4.199 -0.199 + 95 C 1 4.000 3.947 0.053 + 96 C 1 4.000 3.968 0.032 + 97 C 1 4.000 3.941 0.059 + 98 C 1 4.000 4.320 -0.320 + 99 C 1 4.000 3.938 0.062 + 100 C 1 4.000 3.942 0.058 + 101 C 1 4.000 3.970 0.030 + 102 C 1 4.000 3.938 0.062 + 103 C 1 4.000 4.281 -0.281 + 104 C 1 4.000 4.247 -0.247 + 105 C 1 4.000 4.267 -0.267 + 106 C 1 4.000 4.276 -0.276 + 107 C 1 4.000 4.247 -0.247 + 108 C 1 4.000 4.284 -0.284 + 109 C 1 4.000 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matmuls total 600552691587 0.0% 0.0% 100.0% + number of processed stacks 375156821 0.0% 0.2% 99.8% + average stack size 0.0 284.3 1603.4 + marketing flops 27.242144E+15 + ------------------------------------------------------------------------------- + # multiplications 15381 + max memory usage/rank 1.216823E+09 + # max total images/rank 1 + # max 3D layers 1 + # MPI messages exchanged 169437096 + MPI messages size (bytes): + total size 412.188884E+12 + min size 0.000000E+00 + max size 13.833800E+06 + average size 2.432696E+06 + MPI breakdown and total messages size (bytes): + size <= 128 11165940 144024 + 128 < size <= 8192 27540 55825824 + 8192 < size <= 32768 253674 2662675048 + 32768 < size <= 131072 9486 614119424 + 131072 < size <= 4194304 142563564 256061587497528 + 4194304 < size <= 16777216 15416892 156139335892264 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + - - + - DBCSR MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Bcast 128 12. + MP_Allreduce 51543 29. + MP_Alltoall 46501 279155. + MP_ISend 1107290 1158616. + MP_IRecv 1107290 1155706. + ------------------------------------------------------------------------------- + + ------------------------------------------------------------------------------- + - - + - GRID STATISTICS - + - - + ------------------------------------------------------------------------------- + LP KERNEL BACKEND COUNT PERCENT + 4 collocate ortho GPU 1315889004 25.55% + 6 collocate ortho GPU 1170892596 22.73% + 4 integrate ortho GPU 657944502 12.77% + 6 integrate ortho GPU 585446298 11.37% + 5 collocate ortho GPU 420888816 8.17% + 2 collocate ortho GPU 335311920 6.51% + 5 integrate ortho GPU 210444408 4.09% + 3 collocate ortho GPU 190071900 3.69% + 2 integrate ortho GPU 167655960 3.26% + 3 integrate ortho GPU 95035950 1.85% + 0 collocate general REF 713448 0.01% + 0 integrate general REF 356724 0.01% + 3 collocate ortho REF 7692 0.00% + 1 collocate ortho REF 3136 0.00% + 2 collocate ortho REF 1512 0.00% + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 1159 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 22531705 cutoff [a.u.] 300.00 + count for grid 2: 25863768 cutoff [a.u.] 100.00 + count for grid 3: 22505491 cutoff [a.u.] 33.33 + count for grid 4: 10695689 cutoff [a.u.] 11.11 + count for grid 5: 6882060 cutoff [a.u.] 3.70 + total gridlevel count : 88478713 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 5 + MP_Bcast 18059 63633. + MP_Allreduce 47697 2467. + MP_Sync 425 + MP_Alltoall 26096 22602710. + MP_ISendRecv 1763580 95893. + MP_Wait 1914832 + MP_comm_split 210 + MP_ISend 136680 682206. + MP_IRecv 136680 687761. + MP_Recv 142 6045952. + MP_Write_All 4 912450. + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 9.1, the CP2K developers group (2021). + CP2K is freely available from https://www.cp2k.org/ . + + Kuehne,Thomas D.; Iannuzzi,Marcella; Del Ben,Mauro; + Rybkin,Vladimir V.; Seewald,Patrick; Stein,Frederick; Laino,Teodoro; + Khaliullin,Rustam Z.; Schuett,Ole; Schiffmann,Florian; Golze,Dorothea; + Wilhelm,Jan; Chulkov,Sergey; Bani-Hashemian,Mohammad Hossein; + Weber,Valery; Borstnik,Urban; Taillefumier,Mathieu; + Jakobovits,Alice Shoshana; Lazzaro,Alfio; Pabst,Hans; Mueller,Tiziano; + Schade,Robert; Guidon,Manuel; Andermatt,Samuel; Holmberg,Nico; + Schenter,Gregory K.; Hehn,Anna; Bussy,Augustin; Belleflamme,Fabian; + Tabacchi,Gloria; Gloess,Andreas; Lass,Michael; Bethune,Iain; + Mundy,Christopher J.; Plessl,Christian; Watkins,Matt; + VandeVondele,Joost; Krack,Matthias; Hutter,Juerg. + The Journal of Chemical Physics, 152 (19), (2020). + CP2K: An electronic structure and molecular dynamics software package - + Quickstep: Efficient and accurate electronic structure calculations. + https://doi.org/10.1063/5.0007045 + + Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. + Electronic Structure Calculations on Graphics Processing Units, John + Wiley & Sons, Ltd, 173-190 (2016). + GPU-Accelerated Sparse Matrix-Matrix Multiplication for + Linear Scaling Density Functional Theory. + https://doi.org/10.1002/9781118670712.ch8 + + Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. + PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). + Sparse matrix multiplication: The distributed block-compressed sparse + row library. + https://doi.org/10.1016/j.parco.2014.03.012 + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WIREs Comput Mol Sci., 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + https://doi.org/10.1002/wcms.1159 + + Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; + Heinecke, A; Bungartz, H; Lederer, H. + Journal of Physics: Condensed Matter, 26 (21), (2014). + The ELPA library: scalable parallel eigenvalue solutions for + electronic structure + theory and computational science. + https://doi.org/10.1088/0953-8984/26/21/213201 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in + gas and condensed phases. + https://doi.org/10.1063/1.2770708 + + Krack, M. + THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + https://doi.org/10.1007/s00214-005-0655-y + + VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; + Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). + QUICKSTEP: Fast and accurate density functional calculations using a + mixed Gaussian and plane waves approach. + https://doi.org/10.1016/j.cpc.2004.12.014 + + Frigo, M; Johnson, SG. + PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). + The design and implementation of FFTW3. + https://doi.org/10.1109/JPROC.2004.840301 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). + An efficient orbital transformation method for electronic structure + calculations. + https://doi.org/10.1063/1.1543154 + + Hartwigsen, C; Goedecker, S; Hutter, J. + PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + https://doi.org/10.1103/PhysRevB.58.3641 + + Lippert, G; Hutter, J; Parrinello, M. + MOLECULAR PHYSICS, 92 (3), 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + https://doi.org/10.1080/002689797170220 + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + https://doi.org/10.1103/PhysRevLett.77.3865 + + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + https://doi.org/10.1103/PhysRevB.54.1703 + + + ------------------------------------------------------------------------------- + - - + - T I M I N G - + - - + ------------------------------------------------------------------------------- + SUBROUTINE CALLS ASD SELF TIME TOTAL TIME + MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM + CP2K 1 1.0 0.138 0.167 6129.474 6129.475 + qs_energies 1 2.0 0.000 0.000 6127.595 6127.595 + scf_env_do_scf 1 3.0 0.007 0.010 6012.226 6012.226 + scf_env_do_scf_inner_loop 1211 4.0 0.025 0.068 5618.360 5619.398 + qs_ks_update_qs_env 1242 5.0 0.009 0.010 2299.933 2306.052 + rebuild_ks_matrix 1211 6.0 0.006 0.006 2294.937 2301.036 + qs_ks_build_kohn_sham_matrix 1211 7.0 0.150 0.170 2294.932 2301.030 + dbcsr_multiply_generic 15381 9.5 1.643 1.736 2228.355 2287.239 + qs_scf_new_mos 1211 5.0 0.007 0.010 2242.388 2267.211 + qs_scf_loop_do_ot 1211 6.0 0.011 0.013 2242.381 2267.203 + ot_scf_mini 1211 7.0 0.065 0.099 2016.974 2022.374 + multiply_cannon 15381 10.5 1.849 2.001 1875.832 1986.984 + multiply_cannon_loop 15381 11.5 14.683 15.515 1828.276 1920.053 + mp_waitall_1 4239112 12.5 1487.087 1805.842 1487.087 1805.842 + pw_transfer 19400 9.4 1.266 1.518 1347.066 1411.669 + fft_wrap_pw1pw2 16978 10.5 0.184 0.227 1328.666 1393.102 + multiply_cannon_metrocomm1 276858 12.5 1.366 1.549 843.099 1259.106 + fft_wrap_pw1pw2_300 9698 11.8 0.053 0.063 1141.434 1204.307 + qs_rho_update_rho 1212 5.0 0.006 0.007 1160.413 1165.627 + calculate_rho_elec 1212 6.0 3.459 4.304 1160.408 1165.622 + qs_vxc_create 1211 8.0 0.018 0.023 1148.765 1153.880 + density_rs2pw 1212 7.0 0.082 0.094 846.618 965.967 + multiply_cannon_metrocomm3 276858 12.5 0.958 1.196 272.823 957.648 + ot_mini 1294 7.9 0.009 0.013 920.741 926.798 + sum_up_and_integrate 606 8.0 1.897 2.340 826.461 826.654 + integrate_v_rspace 606 9.0 0.020 0.028 824.562 825.259 + xc_rho_set_and_dset_create 1211 10.0 7.395 8.700 747.234 822.734 + pw_cuda_c1dr3d_3d_ps 8483 13.3 0.260 0.310 747.266 760.817 + rs_pw_transfer 9103 9.0 0.182 0.234 640.132 757.137 + xc_vxc_pw_create 606 9.0 13.118 18.288 732.394 737.510 + qs_ot_get_derivative 648 8.9 0.009 0.010 648.686 654.263 + pw_cuda_r3dc1d_3d_ps 8495 11.6 0.246 0.270 581.136 647.536 + qs_ot_get_p 1328 7.8 0.009 0.012 560.486 572.907 + mp_alltoall_z22v 16978 14.5 426.062 540.174 426.062 540.174 + multiply_cannon_acc_sync_right 261477 12.5 357.156 525.227 357.156 525.227 + grid_integrate_task_list 606 10.0 329.032 431.659 329.032 431.659 + xc_exc_calc 605 9.0 1.712 2.118 416.353 416.358 + init_scf_loop 31 4.0 0.001 0.002 392.789 392.794 + qs_ot_get_derivative_taylor 551 10.0 0.022 0.026 352.785 357.749 + xc_functional_eval 1211 11.0 0.009 0.011 277.101 349.744 + pbe_lda_eval 1211 12.0 277.092 349.734 277.092 349.734 + grid_collocate_task_list 1212 7.0 258.270 347.586 258.270 347.586 + mp_alltoall_d11v 8907 11.6 205.972 344.867 205.972 344.867 + potential_pw2rs 606 10.0 0.153 0.168 336.926 338.081 + mp_waitany 136680 11.0 185.107 323.776 185.107 323.776 + rs_pw_transfer_RS2PW_300 1216 9.0 75.952 99.980 191.780 319.962 + multiply_cannon_multrec 276858 12.5 66.263 72.940 265.187 317.525 + yz_to_x 3639 13.5 34.249 45.426 229.162 305.766 + x_to_yz 6059 14.0 69.754 87.304 287.845 302.492 + rs_gather_matrices 606 10.0 2.504 2.710 158.584 297.015 + make_m2s 30762 10.5 0.734 0.939 260.343 290.507 + make_images 30762 11.5 2.896 3.077 259.107 289.253 + qs_ot_p2m_diag 208 8.3 0.688 0.715 278.448 278.897 + apply_preconditioner_dbcsr 682 9.9 0.001 0.002 268.289 276.197 + apply_single 682 10.9 0.003 0.003 268.288 276.196 + ot_new_cg_direction 648 8.9 0.015 0.019 267.927 267.931 + cp_dbcsr_syevd 208 9.3 0.012 0.017 266.146 266.237 + cp_fm_diag_elpa 132 11.0 0.001 0.001 265.328 265.360 + cp_fm_redistribute_end 210 11.2 202.759 264.820 203.121 264.872 + pw_cuda_sf 8483 14.3 243.513 264.487 243.513 264.487 + cp_fm_diag_elpa_base 132 12.0 60.640 260.203 61.567 262.746 + prepare_preconditioner 31 5.0 0.000 0.000 261.679 262.021 + make_preconditioner 31 6.0 0.000 0.000 261.679 262.021 + calculate_dm_sparse 1212 7.0 0.015 0.020 232.551 253.027 + qs_ot_get_orbitals 1297 7.9 0.013 0.016 224.395 227.209 + make_images_data 30762 12.5 0.623 0.856 177.047 212.821 + make_full_inverse_cholesky 31 7.0 0.001 0.001 197.810 198.848 + pw_cuda_fg 8495 12.6 170.724 190.199 170.724 190.199 + pw_cuda_ffc 6059 14.0 163.836 181.456 163.836 181.456 + mp_sum_d 21355 10.3 86.116 173.657 86.116 173.657 + hybrid_alltoall_any 31163 13.5 2.953 52.020 133.352 171.990 + dbcsr_mm_accdrv_process 2418567 13.2 36.612 70.712 112.409 158.625 + multiply_cannon_metrocomm4 261477 12.5 1.075 1.473 53.824 149.229 + mp_irecv_dv 668856 13.1 52.630 146.144 52.630 146.144 + fft_wrap_pw1pw2_100 1820 11.0 0.010 0.012 134.256 143.605 + rs_pw_transfer_RS2PW_40 1214 9.0 49.179 50.870 119.149 124.340 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 1 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2023-06-13 20:16:44.918 + ***** ** *** *** ** PROGRAM RAN ON nid02991 + ** **** ****** PROGRAM RAN BY fxiang + ***** ** ** ** ** PROGRAM PROCESS ID 4183 + **** ** ******* ** PROGRAM STOPPED IN /scratch/snx3000/fxiang/aiida/6f/60/f + 01c-fc6f-4afa-8f9a-35fa4bc1a675 diff --git a/test/test_parser.py b/test/test_parser.py index b9b3f592..7aa7f0b9 100644 --- a/test/test_parser.py +++ b/test/test_parser.py @@ -5,7 +5,9 @@ # For further information on the license, see the LICENSE.txt file. # ############################################################################### """Test output parser.""" -import os +from pathlib import Path + +import pytest from aiida_cp2k.utils.parser import ( _parse_bands, @@ -14,17 +16,28 @@ parse_cp2k_trajectory, ) -THISDIR = os.path.dirname(os.path.realpath(__file__)) +THIS_DIR = Path(__file__).parent.resolve() +OUTPUTS_DIR = THIS_DIR / "outputs" + +def dict_is_subset(a, b): + return a.items() <= b.items() -def test_bands_parser_51(): - """Test parsing bands in the output of CP2K 5.1""" - with open(f"{THISDIR}/outputs/BANDS_output_v5.1.out") as fobj: +@pytest.mark.parametrize( + "output_file, cp2k_version", + [ + ("BANDS_output_v5.1.out", 5.1), + ("BANDS_output_v8.1.out", 8.1), + ], +) +def test_bands_parser(output_file, cp2k_version): + with open(OUTPUTS_DIR / output_file) as fobj: lines = fobj.readlines() for i_line, line in enumerate(lines): if "KPOINTS| Band Structure Calculation" in line: - kpoints, labels, bands = _parse_bands(lines, i_line, 5.1) + kpoints, labels, bands = _parse_bands(lines, i_line, cp2k_version) + assert (kpoints[4] == [0.2, 0.0, 0.2]).all() assert labels == [ (0, "GAMMA"), @@ -41,56 +54,234 @@ def test_bands_parser_51(): ).all() -def test_bands_parser_81(): - """Test parsing bands in the the output of CP2K 8.1""" +cdft_dos_cp2k_6_0_out_result = { + "exceeded_walltime": False, + "energy": -1544.4756023218408, + "energy_units": "a.u.", + "nwarnings": 1, +} +ot_v9_1_out_result = { + "exceeded_walltime": False, + "energy": -26352.215747926548, + "energy_units": "a.u.", + "nwarnings": 1, +} - with open(f"{THISDIR}/outputs/BANDS_output_v8.1.out") as fobj: - lines = fobj.readlines() - for i_line, line in enumerate(lines): - if "KPOINTS| Band Structure Calculation" in line: - kpoints, labels, bands = _parse_bands(lines, i_line, 8.1) - assert (kpoints[4] == [0.2, 0.0, 0.2]).all() - assert labels == [ - (0, "GAMMA"), - (10, "X"), - (20, "U"), - (21, "K"), - (31, "GAMMA"), - (41, "L"), - (51, "W"), - (61, "X"), - ] - assert ( - bands[0] == [-6.84282475, 5.23143741, 5.23143741, 5.23143741, 7.89232311] - ).all() +bands_output_v5_1_result = { + "exceeded_walltime": False, + "energy": -7.944253454494698, + "energy_units": "a.u.", + "nwarnings": 3, +} + +bands_output_v8_1_result = { + "exceeded_walltime": False, + "energy": -7.944253454478329, + "energy_units": "a.u.", + "nwarnings": 3, +} +bsse_output_v5_1_result = {"exceeded_walltime": False, "nwarnings": 0} -def test_cp2k_output(): - """Test parse_cp2k_out""" - with open(f"{THISDIR}/outputs/cdft_dos_cp2k_6.0.out") as fobj: + +@pytest.mark.parametrize( + "output_file, reference_dict", + [ + ("BANDS_output_v5.1.out", bands_output_v5_1_result), + ("BANDS_output_v8.1.out", bands_output_v8_1_result), + ("BSSE_output_v5.1_.out", bsse_output_v5_1_result), + ("cdft_dos_cp2k_6.0.out", cdft_dos_cp2k_6_0_out_result), + ("OT_v9.1.out", ot_v9_1_out_result), + ], +) +def test_cp2k_output_parser(output_file, reference_dict): + with open(OUTPUTS_DIR / output_file) as fobj: lines = fobj.read() - result_dict = parse_cp2k_output(lines) - assert result_dict["energy"] == -1544.475602321840825 - assert result_dict["energy_units"] == "a.u." - assert result_dict["nwarnings"] == 1 + parsed_dict = parse_cp2k_output(lines) + assert dict_is_subset(reference_dict, parsed_dict) -def test_cp2k_output_advanced(): +bands_output_v5_1_out_advanced_result = { + "exceeded_walltime": False, + "warnings": [], + "cp2k_version": 5.1, + "run_type": "ENERGY_FORCE", + "motion_opt_converged": False, + "motion_step_info": { + "step": [0], + "energy_au": [-7.944253454494698], + "dispersion_energy_au": [None], + "pressure_bar": [None], + "cell_vol_angs3": [39.168], + "cell_a_angs": [3.812], + "cell_b_angs": [3.812], + "cell_c_angs": [3.812], + "cell_alp_deg": [60.0], + "cell_bet_deg": [60.0], + "cell_gam_deg": [60.0], + "max_step_au": [None], + "rms_step_au": [None], + "max_grad_au": [None], + "rms_grad_au": [None], + "edens_rspace": [-1.4e-09], + "scf_converged": [True], + }, + "dft_type": "RKS", + "natoms": 2, + "smear_method": "FERMI_DIRAC", + "init_nel_spin1": 4, + "init_nel_spin2": 4, + "energy_scf": -7.94319983408946, + "energy": -7.944253454494698, + "energy_units": "a.u.", + "nwarnings": 3, +} + +bands_output_v8_1_out_advanced_result = { + "exceeded_walltime": False, + "warnings": [], + "cp2k_version": 8.1, + "run_type": "ENERGY_FORCE", + "motion_opt_converged": False, + "motion_step_info": { + "step": [0], + "energy_au": [-7.944253454478329], + "dispersion_energy_au": [None], + "pressure_bar": [None], + "cell_vol_angs3": [39.167875], + "cell_a_angs": [3.81196], + "cell_b_angs": [3.81196], + "cell_c_angs": [3.81196], + "cell_alp_deg": [60.0], + "cell_bet_deg": [60.0], + "cell_gam_deg": [60.0], + "max_step_au": [None], + "rms_step_au": [None], + "max_grad_au": [None], + "rms_grad_au": [None], + "edens_rspace": [-1.5e-09], + "scf_converged": [True], + }, + "dft_type": "RKS", + "natoms": 2, + "smear_method": "FERMI_DIRAC", + "init_nel_spin1": 4, + "init_nel_spin2": 4, + "energy_scf": -7.94319983402503, + "energy": -7.944253454478329, + "energy_units": "a.u.", + "nwarnings": 3, +} + +bsse_output_v5_1_out_advanced_result = { + "exceeded_walltime": False, + "warnings": [], + "cp2k_version": 5.1, + "run_type": "BSSE", + "dft_type": "RKS", + "natoms": 57, + "init_nel_spin1": 141, + "init_nel_spin2": 141, + "energy_scf": -829.920698393915, + # fmt: off + "eigen_spin1_au": [ + -0.95359553, -0.91782227, -0.89011546, -0.88868094, -0.88549967, -0.88476466, + -0.88416513, -0.88293638, -0.81576984, -0.8141112, -0.81399583, -0.81337999, + -0.81205513, -0.81028306, -0.80101859, -0.80005959, -0.79971661, -0.79930587, + -0.79840654, -0.79715039, -0.66220742, -0.65904684, -0.65776805, -0.59353184, + -0.590447, -0.58921609, -0.54502325, -0.54023207, -0.53850651, -0.5001599, + -0.4977, -0.49672543, -0.43873289, -0.43357481, -0.43173812, -0.43020343, + -0.42320365, -0.42209191, -0.41877289, -0.4011139, -0.39787331, -0.39705241, + -0.37338147, -0.37271964, -0.37227202, -0.37166414, -0.36898809, -0.3674872, + -0.35702189, -0.35344988, -0.34995372, -0.34818092, -0.34638496, -0.34604289, + -0.3455695, -0.34404292, -0.34250157, -0.33256782, -0.32758872, -0.32700531, + -0.32071981, -0.31966953, -0.31654777, -0.30546259, -0.30502971, -0.30412345, + -0.30313432, -0.29797487, -0.29745766, -0.29649641, -0.29495845, -0.29026869, + -0.28936038, -0.28906975, -0.28783981, -0.28585149, -0.28529142, -0.28097825, + -0.28037927, -0.27975634, -0.27896849, -0.27749085, -0.27485524, -0.27302662, + -0.27245722, -0.27146719, -0.27089753, -0.26974259, -0.26877211, -0.26815236, + -0.26728563, -0.26699091, -0.26524061, -0.26470812, -0.26396882, -0.26064591, + -0.25885332, -0.25725706, -0.25560909, -0.25345166, -0.25284547, -0.24907573, + -0.24873875, -0.2397483, -0.23637516, -0.23141455, -0.23082165, -0.22994444, + -0.22742208, -0.22611678, -0.22376326, -0.21819019, -0.21713555, -0.21493914, + -0.20937062, -0.20821483, -0.19604117, -0.18710574, -0.18570717, -0.18454341, + -0.18141092, -0.18120769, -0.16895353, -0.1682233, -0.16213668, -0.16131245, + -0.15811887, -0.15716976, -0.15337408, -0.15287082, -0.15211266, -0.15185745, + -0.15142035, -0.1440524, -0.1386434, -0.13835902, -0.13555331, -0.12708042, + -0.12399982, -0.12260058, -0.12020082, -0.11778906, -0.11701972, -0.11257783, + -0.10711341, -0.10600515, -0.07548463, -0.07331737, -0.06796769 + ], + # fmt: on + "nwarnings": 0, +} + + +cdft_dos_cp2k_6_0_out_advanced_result = { + "cp2k_version": 6.0, + "energy_scf": -1544.47560232184082, + "nwarnings": 1, + "run_type": "ENERGY", + "dft_type": "UKS", + "integrated_abs_spin_dens": [6.4548954029], + "spin_square_ideal": 0.750000, + "spin_square_expectation": [2.827411], + "init_nel_spin1": 358, + "init_nel_spin2": 357, + "natoms": 194, +} + +ot_v9_1_out_advanced_result = { + "exceeded_walltime": False, + "warnings": [], + "cp2k_version": 9.1, + "run_type": "ENERGY", + "motion_opt_converged": False, + "motion_step_info": { + "step": [0], + "energy_au": [-26352.215747926548], + "dispersion_energy_au": [None], + "pressure_bar": [None], + "cell_vol_angs3": [69533.840649], + "cell_a_angs": [35.375987], + "cell_b_angs": [40.848671], + "cell_c_angs": [48.118239], + "cell_alp_deg": [90.0], + "cell_bet_deg": [90.0], + "cell_gam_deg": [90.0], + "max_step_au": [None], + "rms_step_au": [None], + "max_grad_au": [None], + "rms_grad_au": [None], + "edens_rspace": [-2e-10], + "scf_converged": [True], + }, + "dft_type": "RKS", + "natoms": 1101, + "init_nel_spin1": 4560, + "init_nel_spin2": 4560, + "energy_scf": -26352.215747926548, + "energy": -26352.215747926548, + "energy_units": "a.u.", + "nwarnings": 1, +} + + +@pytest.mark.parametrize( + "output_file, reference_dict", + [ + ("BANDS_output_v5.1.out", bands_output_v5_1_out_advanced_result), + ("BANDS_output_v8.1.out", bands_output_v8_1_out_advanced_result), + ("BSSE_output_v5.1_.out", bsse_output_v5_1_out_advanced_result), + ("cdft_dos_cp2k_6.0.out", cdft_dos_cp2k_6_0_out_advanced_result), + ("OT_v9.1.out", ot_v9_1_out_advanced_result), + ], +) +def test_cp2k_output_advanced(output_file, reference_dict): """Test parse_cp2k_advanced output""" - with open(f"{THISDIR}/outputs/cdft_dos_cp2k_6.0.out") as fobj: + with open(OUTPUTS_DIR / output_file) as fobj: lines = fobj.read() - result_dict = parse_cp2k_output_advanced(lines) - assert result_dict["cp2k_version"] == 6.0 - assert result_dict["energy_scf"] == -1544.47560232184082 - assert result_dict["nwarnings"] == 1 - assert result_dict["run_type"] == "ENERGY" - assert result_dict["dft_type"] == "UKS" - assert result_dict["integrated_abs_spin_dens"] == [6.4548954029] - assert result_dict["spin_square_ideal"] == 0.750000 - assert result_dict["spin_square_expectation"] == [2.827411] - assert result_dict["init_nel_spin1"] == 358 - assert result_dict["init_nel_spin2"] == 357 - assert result_dict["natoms"] == 194 + parsed_dict = parse_cp2k_output_advanced(lines) + assert dict_is_subset(reference_dict, parsed_dict) def test_trajectory_parser_pbc(): @@ -107,7 +298,7 @@ def test_trajectory_parser_pbc(): ] for file, boundary_cond in zip(files, boundary_conditions): - with open(f"{THISDIR}/outputs/{file}") as fobj: + with open(OUTPUTS_DIR / file) as fobj: content = fobj.read() structure_data = parse_cp2k_trajectory(content) From 37745298e90d4ac2702cf88fb5159bbdb55baf48 Mon Sep 17 00:00:00 2001 From: Aliaksandr Yakutovich Date: Thu, 24 Aug 2023 13:39:53 +0200 Subject: [PATCH 20/31] Remove the pylint warning disabling (#193) Pylint was disabled a long time ago. This PR removes all the leftover warning disabling. --- aiida_cp2k/calculations/__init__.py | 8 ++-- aiida_cp2k/parsers/__init__.py | 8 ++-- aiida_cp2k/utils/datatype_helpers.py | 3 -- aiida_cp2k/utils/parser.py | 5 +-- aiida_cp2k/utils/workchains.py | 10 ++--- aiida_cp2k/workchains/base.py | 4 +- conftest.py | 16 ++++---- docs/source/conf.py | 5 +-- .../gaussian_datatypes/example_automatic.py | 5 +-- .../gaussian_datatypes/example_explicit.py | 5 +-- examples/gaussian_datatypes/gdt_data.py | 5 +-- examples/single_calculations/example_bands.py | 7 ++-- examples/single_calculations/example_dft.py | 5 +-- .../example_dft_atomic_kinds.py | 5 +-- .../single_calculations/example_failure.py | 3 +- examples/single_calculations/example_geopt.py | 5 +-- .../single_calculations/example_max_error.py | 5 +-- examples/single_calculations/example_mm.py | 7 +--- .../example_multiple_force_eval.py | 5 +-- .../single_calculations/example_no_struct.py | 3 +- .../single_calculations/example_precision.py | 5 +-- .../single_calculations/example_restart.py | 5 +-- .../example_structure_through_file.py | 5 +-- .../workchains/example_base_energy_restart.py | 5 +-- .../workchains/example_base_failed_restart.py | 5 +-- .../workchains/example_base_geoopt_restart.py | 5 +-- test/test_gaussian_datatypes.py | 37 +++++-------------- test/test_xyz.py | 3 +- 28 files changed, 68 insertions(+), 121 deletions(-) diff --git a/aiida_cp2k/calculations/__init__.py b/aiida_cp2k/calculations/__init__.py index 8c413578..e495158c 100644 --- a/aiida_cp2k/calculations/__init__.py +++ b/aiida_cp2k/calculations/__init__.py @@ -23,9 +23,9 @@ write_pseudos, ) -BandsData = DataFactory("core.array.bands") # pylint: disable=invalid-name -StructureData = DataFactory("core.structure") # pylint: disable=invalid-name -KpointsData = DataFactory("core.array.kpoints") # pylint: disable=invalid-name +BandsData = DataFactory("core.array.bands") +StructureData = DataFactory("core.structure") +KpointsData = DataFactory("core.array.kpoints") class Cp2kCalculation(CalcJob): @@ -215,8 +215,6 @@ def prepare_for_submission(self, folder): :return: `aiida.common.datastructures.CalcInfo` instance """ - # pylint: disable=too-many-statements,too-many-branches - # Create cp2k input file. inp = Cp2kInput(self.inputs.parameters.get_dict()) inp.add_keyword("GLOBAL/PROJECT", self._DEFAULT_PROJECT_NAME) diff --git a/aiida_cp2k/parsers/__init__.py b/aiida_cp2k/parsers/__init__.py index 476b3589..26e133d2 100644 --- a/aiida_cp2k/parsers/__init__.py +++ b/aiida_cp2k/parsers/__init__.py @@ -18,8 +18,8 @@ # - -StructureData = DataFactory("core.structure") # pylint: disable=invalid-name -BandsData = DataFactory("core.array.bands") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") +BandsData = DataFactory("core.array.bands") class Cp2kBaseParser(Parser): @@ -71,9 +71,7 @@ def _parse_trajectory(self): from ase import Atoms - fname = ( - self.node.process_class._DEFAULT_RESTART_FILE_NAME - ) # pylint: disable=protected-access + fname = self.node.process_class._DEFAULT_RESTART_FILE_NAME # Check if the restart file is present. if fname not in self.retrieved.base.repository.list_object_names(): diff --git a/aiida_cp2k/utils/datatype_helpers.py b/aiida_cp2k/utils/datatype_helpers.py index b9d23bd1..8c12e9e2 100644 --- a/aiida_cp2k/utils/datatype_helpers.py +++ b/aiida_cp2k/utils/datatype_helpers.py @@ -136,7 +136,6 @@ def validate_basissets(inp, basissets, structure): listed in a KIND section, or none of them are, at which point they're verified against the symbols in the structure. """ - # pylint: disable=too-many-branches,too-many-statements # convert a structure # { @@ -294,8 +293,6 @@ def validate_pseudos_namespace(pseudos, _): def validate_pseudos(inp, pseudos, structure): """Verify that all referenced pseudos are present in the input""" - # pylint: disable=too-many-branches,too-many-statements - pseudos_specified = {pseudo for _, pseudo in _unpack(pseudos)} pseudos_used = set() explicit_kinds = [] # list of kinds with explicitly specified kind sections diff --git a/aiida_cp2k/utils/parser.py b/aiida_cp2k/utils/parser.py index 7dbc1b58..774f4f10 100644 --- a/aiida_cp2k/utils/parser.py +++ b/aiida_cp2k/utils/parser.py @@ -28,7 +28,7 @@ def parse_cp2k_output(fstring): def parse_cp2k_output_advanced( fstring, -): # pylint: disable=too-many-locals, too-many-statements, too-many-branches +): """Parse CP2K output into a dictionary (ADVANCED: more info parsed @ PRINT_LEVEL MEDIUM).""" lines = fstring.splitlines() @@ -380,8 +380,7 @@ def parse_cp2k_trajectory(content): import numpy as np - # pylint: disable=protected-access - # parse coordinate section + # Parse coordinate section match = re.search(r"\n\s*&COORD\n(.*?)\n\s*&END COORD\n", content, re.DOTALL) coord_lines = [line.strip().split() for line in match.group(1).splitlines()] diff --git a/aiida_cp2k/utils/workchains.py b/aiida_cp2k/utils/workchains.py index 74e89f42..095def81 100644 --- a/aiida_cp2k/utils/workchains.py +++ b/aiida_cp2k/utils/workchains.py @@ -10,7 +10,7 @@ from aiida.orm import Dict from aiida.plugins import DataFactory -StructureData = DataFactory("core.structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") HARTREE2EV = 27.211399 HARTREE2KJMOL = 2625.500 @@ -36,7 +36,7 @@ def merge_dict(dct, merge_dct): @calcfunction -def merge_Dict(d1, d2): # pylint: disable=invalid-name +def merge_Dict(d1, d2): """Make all the data in the second Dict overwrite the corrisponding data in the first Dict""" d1_dict = d1.get_dict() d2_dict = d2.get_dict() @@ -86,9 +86,7 @@ def ot_has_small_bandgap(cp2k_input, cp2k_output, bandgap_thr_ev): list_true = [True, "T", "t", ".TRUE.", "True", "true"] # add more? try: ot_settings = cp2k_input["FORCE_EVAL"]["DFT"]["SCF"]["OT"] - if ( - "_" not in ot_settings.keys() or ot_settings["_"] in list_true - ): # pylint: disable=simplifiable-if-statement + if "_" not in ot_settings.keys() or ot_settings["_"] in list_true: using_ot = True else: using_ot = False @@ -103,7 +101,7 @@ def ot_has_small_bandgap(cp2k_input, cp2k_output, bandgap_thr_ev): @calcfunction -def check_resize_unit_cell(struct, threshold): # pylint: disable=too-many-locals +def check_resize_unit_cell(struct, threshold): """Returns the multiplication factors for the cell vectors to respect, in every direction: min(perpendicular_width) > threshold. """ diff --git a/aiida_cp2k/workchains/base.py b/aiida_cp2k/workchains/base.py index 3040618d..4a1412c3 100644 --- a/aiida_cp2k/workchains/base.py +++ b/aiida_cp2k/workchains/base.py @@ -12,7 +12,7 @@ from ..utils import add_ext_restart_section, add_wfn_restart_section -Cp2kCalculation = CalculationFactory('cp2k') # pylint: disable=invalid-name +Cp2kCalculation = CalculationFactory('cp2k') class Cp2kBaseWorkChain(BaseRestartWorkChain): @@ -81,7 +81,7 @@ def restart_incomplete_calculation(self, calc): "Sending a signal to stop the Base work chain.") # Signaling to the base work chain that the problem could not be recovered. - return ProcessHandlerReport(True, self.exit_codes.NO_RESTART_DATA) # pylint: disable=no-member + return ProcessHandlerReport(True, self.exit_codes.NO_RESTART_DATA) self.ctx.inputs.parent_calc_folder = calc.outputs.remote_folder params = self.ctx.inputs.parameters diff --git a/conftest.py b/conftest.py index 18f3964a..352b9996 100644 --- a/conftest.py +++ b/conftest.py @@ -1,13 +1,11 @@ -""" -For pytest initialise a test database and profile -""" +"""For pytest initialise a test database and profile.""" import pytest -pytest_plugins = ["aiida.manage.tests.pytest_fixtures"] # pylint: disable=invalid-name +pytest_plugins = ["aiida.manage.tests.pytest_fixtures"] @pytest.fixture(scope="function") -def cp2k_code(aiida_local_code_factory): # pylint: disable=unused-argument +def cp2k_code(aiida_local_code_factory): return aiida_local_code_factory("cp2k", "cp2k") @@ -18,13 +16,13 @@ def clear_database(aiida_profile_clean): # from https://stackoverflow.com/a/25188424 # required for examples for optional features to show appropriate error messages -def pytest_configure(config): # pylint: disable=unused-argument +def pytest_configure(config): import sys - sys._called_from_test = True # pylint: disable=protected-access + sys._called_from_test = True -def pytest_unconfigure(config): # pylint: disable=unused-argument +def pytest_unconfigure(config): import sys - del sys._called_from_test # pylint: disable=protected-access + del sys._called_from_test diff --git a/docs/source/conf.py b/docs/source/conf.py index dca5cfa0..4c169e57 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -10,8 +10,6 @@ serve to show the default. """ -# pylint: disable=invalid-name,ungrouped-imports - import os import sys import time @@ -32,7 +30,7 @@ html_theme = "sphinx_rtd_theme" html_theme_path = [sphinx_rtd_theme.get_html_theme_path()] -import aiida_cp2k # pylint: disable=wrong-import-position +import aiida_cp2k # -- General configuration ------------------------------------------------ @@ -80,7 +78,6 @@ if current_year == copyright_first_year else f"{copyright_first_year}-{current_year}" ) -# pylint: disable=redefined-builtin copyright = f"{copyright_year_string}, {copyright_owners}. All rights reserved." # The version info for the project you're documenting, acts as replacement for diff --git a/examples/gaussian_datatypes/example_automatic.py b/examples/gaussian_datatypes/example_automatic.py index 5eeb353f..921b118e 100644 --- a/examples/gaussian_datatypes/example_automatic.py +++ b/examples/gaussian_datatypes/example_automatic.py @@ -1,4 +1,3 @@ -# pylint: disable=import-outside-toplevel ############################################################################### # Copyright (c), The AiiDA-CP2K authors. # # SPDX-License-Identifier: MIT # @@ -18,7 +17,7 @@ from aiida.plugins import DataFactory from gdt_data import load_data -StructureData = DataFactory("core.structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") def example_gdt(cp2k_code): @@ -95,4 +94,4 @@ def cli(codelabel): if __name__ == "__main__": - cli() # pylint: disable=no-value-for-parameter + cli() diff --git a/examples/gaussian_datatypes/example_explicit.py b/examples/gaussian_datatypes/example_explicit.py index a0b95962..9d336b4e 100644 --- a/examples/gaussian_datatypes/example_explicit.py +++ b/examples/gaussian_datatypes/example_explicit.py @@ -1,4 +1,3 @@ -# pylint: disable=import-outside-toplevel ############################################################################### # Copyright (c), The AiiDA-CP2K authors. # # SPDX-License-Identifier: MIT # @@ -18,7 +17,7 @@ from aiida.plugins import DataFactory from gdt_data import load_data -StructureData = DataFactory("core.structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") def example_gdt(cp2k_code): @@ -113,4 +112,4 @@ def cli(codelabel): if __name__ == "__main__": - cli() # pylint: disable=no-value-for-parameter + cli() diff --git a/examples/gaussian_datatypes/gdt_data.py b/examples/gaussian_datatypes/gdt_data.py index 3ae4619a..9a2c268e 100644 --- a/examples/gaussian_datatypes/gdt_data.py +++ b/examples/gaussian_datatypes/gdt_data.py @@ -1,4 +1,3 @@ -# pylint: disable=import-outside-toplevel ############################################################################### # Copyright (c), The AiiDA-CP2K authors. # # SPDX-License-Identifier: MIT # @@ -59,8 +58,8 @@ def load_data(prefix="MY-"): 0.25682890 0 """ - BasisSet = DataFactory("gaussian.basisset") # pylint: disable=invalid-name - Pseudo = DataFactory("gaussian.pseudo") # pylint: disable=invalid-name + BasisSet = DataFactory("gaussian.basisset") + Pseudo = DataFactory("gaussian.pseudo") fhandle_bset = StringIO(bset_input) fhandle_pseudo = StringIO(pseudo_input) diff --git a/examples/single_calculations/example_bands.py b/examples/single_calculations/example_bands.py index 361693af..fa2dbf28 100644 --- a/examples/single_calculations/example_bands.py +++ b/examples/single_calculations/example_bands.py @@ -1,4 +1,3 @@ -# pylint: disable=invalid-name ############################################################################### # Copyright (c), The AiiDA-CP2K authors. # # SPDX-License-Identifier: MIT # @@ -18,8 +17,8 @@ from aiida.plugins import DataFactory from ase.atoms import Atoms -StructureData = DataFactory("core.structure") # pylint: disable=invalid-name -KpointsData = DataFactory("core.array.kpoints") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") +KpointsData = DataFactory("core.array.kpoints") def example_bands(cp2k_code): @@ -241,4 +240,4 @@ def cli(codelabel): if __name__ == "__main__": - cli() # pylint: disable=no-value-for-parameter + cli() diff --git a/examples/single_calculations/example_dft.py b/examples/single_calculations/example_dft.py index 3eac49ab..5cd01889 100644 --- a/examples/single_calculations/example_dft.py +++ b/examples/single_calculations/example_dft.py @@ -1,4 +1,3 @@ -# pylint: disable=invalid-name ############################################################################### # Copyright (c), The AiiDA-CP2K authors. # # SPDX-License-Identifier: MIT # @@ -17,7 +16,7 @@ from aiida.orm import Dict, SinglefileData, load_code from aiida.plugins import DataFactory -StructureData = DataFactory("core.structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") def example_dft(cp2k_code): @@ -120,4 +119,4 @@ def cli(codelabel): if __name__ == "__main__": - cli() # pylint: disable=no-value-for-parameter + cli() diff --git a/examples/single_calculations/example_dft_atomic_kinds.py b/examples/single_calculations/example_dft_atomic_kinds.py index f8b26d9b..bd35375e 100644 --- a/examples/single_calculations/example_dft_atomic_kinds.py +++ b/examples/single_calculations/example_dft_atomic_kinds.py @@ -1,4 +1,3 @@ -# pylint: disable=invalid-name ############################################################################### # Copyright (c), The AiiDA-CP2K authors. # # SPDX-License-Identifier: MIT # @@ -17,7 +16,7 @@ from aiida.orm import Dict, SinglefileData, load_code from aiida.plugins import DataFactory -StructureData = DataFactory("core.structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") def example_dft_atomic_kinds(cp2k_code): @@ -141,4 +140,4 @@ def cli(codelabel): if __name__ == "__main__": - cli() # pylint: disable=no-value-for-parameter + cli() diff --git a/examples/single_calculations/example_failure.py b/examples/single_calculations/example_failure.py index 92d25659..f09091d3 100644 --- a/examples/single_calculations/example_failure.py +++ b/examples/single_calculations/example_failure.py @@ -1,4 +1,3 @@ -# pylint: disable=invalid-name ############################################################################### # Copyright (c), The AiiDA-CP2K authors. # # SPDX-License-Identifier: MIT # @@ -58,4 +57,4 @@ def cli(codelabel): if __name__ == "__main__": - cli() # pylint: disable=no-value-for-parameter + cli() diff --git a/examples/single_calculations/example_geopt.py b/examples/single_calculations/example_geopt.py index 01909d59..8a433319 100644 --- a/examples/single_calculations/example_geopt.py +++ b/examples/single_calculations/example_geopt.py @@ -1,4 +1,3 @@ -# pylint: disable=invalid-name ############################################################################### # Copyright (c), The AiiDA-CP2K authors. # # SPDX-License-Identifier: MIT # @@ -17,7 +16,7 @@ from aiida.orm import Dict, SinglefileData, load_code from aiida.plugins import DataFactory -StructureData = DataFactory("core.structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") def example_geopt(cp2k_code): @@ -147,4 +146,4 @@ def cli(codelabel): if __name__ == "__main__": - cli() # pylint: disable=no-value-for-parameter + cli() diff --git a/examples/single_calculations/example_max_error.py b/examples/single_calculations/example_max_error.py index 0fed5a98..7f33f0d8 100644 --- a/examples/single_calculations/example_max_error.py +++ b/examples/single_calculations/example_max_error.py @@ -1,4 +1,3 @@ -# pylint: disable=invalid-name ############################################################################### # Copyright (c), The AiiDA-CP2K authors. # # SPDX-License-Identifier: MIT # @@ -17,7 +16,7 @@ from aiida.orm import Dict, SinglefileData, load_code from aiida.plugins import CalculationFactory, DataFactory -StructureData = DataFactory("core.structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") Cp2kCalculation = CalculationFactory("cp2k") @@ -134,4 +133,4 @@ def cli(codelabel): if __name__ == "__main__": - cli() # pylint: disable=no-value-for-parameter + cli() diff --git a/examples/single_calculations/example_mm.py b/examples/single_calculations/example_mm.py index eeaeff29..fcf45475 100644 --- a/examples/single_calculations/example_mm.py +++ b/examples/single_calculations/example_mm.py @@ -1,4 +1,3 @@ -# pylint: disable=invalid-name ############################################################################### # Copyright (c), The AiiDA-CP2K authors. # # SPDX-License-Identifier: MIT # @@ -45,9 +44,7 @@ def example_mm(cp2k_code): END""" ) - water_pot = SinglefileData( - file=os.path.join("/tmp", "water.pot") - ) # pylint: disable=no-value-for-parameter + water_pot = SinglefileData(file=os.path.join("/tmp", "water.pot")) thisdir = os.path.dirname(os.path.realpath(__file__)) @@ -148,4 +145,4 @@ def cli(codelabel): if __name__ == "__main__": - cli() # pylint: disable=no-value-for-parameter + cli() diff --git a/examples/single_calculations/example_multiple_force_eval.py b/examples/single_calculations/example_multiple_force_eval.py index 7f34eb16..9a047bc6 100644 --- a/examples/single_calculations/example_multiple_force_eval.py +++ b/examples/single_calculations/example_multiple_force_eval.py @@ -1,4 +1,3 @@ -# pylint: disable=invalid-name ############################################################################### # Copyright (c), The AiiDA-CP2K authors. # # SPDX-License-Identifier: MIT # @@ -17,7 +16,7 @@ from aiida.orm import Dict, SinglefileData, load_code from aiida.plugins import DataFactory -StructureData = DataFactory("core.structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") def example_multiple_force_eval(cp2k_code): @@ -226,4 +225,4 @@ def cli(codelabel): if __name__ == "__main__": - cli() # pylint: disable=no-value-for-parameter + cli() diff --git a/examples/single_calculations/example_no_struct.py b/examples/single_calculations/example_no_struct.py index 18c3a3a5..29138186 100644 --- a/examples/single_calculations/example_no_struct.py +++ b/examples/single_calculations/example_no_struct.py @@ -1,4 +1,3 @@ -# pylint: disable=invalid-name ############################################################################### # Copyright (c), The AiiDA-CP2K authors. # # SPDX-License-Identifier: MIT # @@ -125,4 +124,4 @@ def cli(codelabel): if __name__ == "__main__": - cli() # pylint: disable=no-value-for-parameter + cli() diff --git a/examples/single_calculations/example_precision.py b/examples/single_calculations/example_precision.py index f2dedd4b..0630595f 100644 --- a/examples/single_calculations/example_precision.py +++ b/examples/single_calculations/example_precision.py @@ -1,4 +1,3 @@ -# pylint: disable=invalid-name ############################################################################### # Copyright (c), The AiiDA-CP2K authors. # # SPDX-License-Identifier: MIT # @@ -18,7 +17,7 @@ from aiida.orm import Dict, SinglefileData, load_code from aiida.plugins import DataFactory -StructureData = DataFactory("core.structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") def example_precision(cp2k_code): @@ -144,4 +143,4 @@ def cli(codelabel): if __name__ == "__main__": - cli() # pylint: disable=no-value-for-parameter + cli() diff --git a/examples/single_calculations/example_restart.py b/examples/single_calculations/example_restart.py index 30da8808..2c0d049d 100644 --- a/examples/single_calculations/example_restart.py +++ b/examples/single_calculations/example_restart.py @@ -1,4 +1,3 @@ -# pylint: disable=invalid-name ############################################################################### # Copyright (c), The AiiDA-CP2K authors. # # SPDX-License-Identifier: MIT # @@ -19,7 +18,7 @@ from aiida.orm import Dict, SinglefileData, load_code from aiida.plugins import DataFactory -StructureData = DataFactory("core.structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") def example_restart(cp2k_code): @@ -178,4 +177,4 @@ def cli(codelabel): if __name__ == "__main__": - cli() # pylint: disable=no-value-for-parameter + cli() diff --git a/examples/single_calculations/example_structure_through_file.py b/examples/single_calculations/example_structure_through_file.py index f61045d1..595f725b 100644 --- a/examples/single_calculations/example_structure_through_file.py +++ b/examples/single_calculations/example_structure_through_file.py @@ -1,4 +1,3 @@ -# pylint: disable=invalid-name ############################################################################### # Copyright (c), The AiiDA-CP2K authors. # # SPDX-License-Identifier: MIT # @@ -17,7 +16,7 @@ from aiida.orm import Dict, SinglefileData, load_code from aiida.plugins import DataFactory -StructureData = DataFactory("core.structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") def example_structure_through_file(cp2k_code): @@ -131,4 +130,4 @@ def cli(codelabel): if __name__ == "__main__": - cli() # pylint: disable=no-value-for-parameter + cli() diff --git a/examples/workchains/example_base_energy_restart.py b/examples/workchains/example_base_energy_restart.py index df4269a3..9b09b628 100644 --- a/examples/workchains/example_base_energy_restart.py +++ b/examples/workchains/example_base_energy_restart.py @@ -1,4 +1,3 @@ -# pylint: disable=invalid-name ############################################################################### # Copyright (c), The AiiDA-CP2K authors. # # SPDX-License-Identifier: MIT # @@ -18,7 +17,7 @@ from aiida.plugins import DataFactory, WorkflowFactory Cp2kBaseWorkChain = WorkflowFactory("cp2k.base") -StructureData = DataFactory("core.structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") def example_base(cp2k_code): @@ -141,4 +140,4 @@ def cli(codelabel): if __name__ == "__main__": - cli() # pylint: disable=no-value-for-parameter + cli() diff --git a/examples/workchains/example_base_failed_restart.py b/examples/workchains/example_base_failed_restart.py index 11ec8689..e08af2e9 100644 --- a/examples/workchains/example_base_failed_restart.py +++ b/examples/workchains/example_base_failed_restart.py @@ -1,4 +1,3 @@ -# pylint: disable=invalid-name ############################################################################### # Copyright (c), The AiiDA-CP2K authors. # # SPDX-License-Identifier: MIT # @@ -18,7 +17,7 @@ from aiida.plugins import DataFactory, WorkflowFactory Cp2kBaseWorkChain = WorkflowFactory("cp2k.base") -StructureData = DataFactory("core.structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") def example_base(cp2k_code): @@ -144,4 +143,4 @@ def cli(codelabel): if __name__ == "__main__": - cli() # pylint: disable=no-value-for-parameter + cli() diff --git a/examples/workchains/example_base_geoopt_restart.py b/examples/workchains/example_base_geoopt_restart.py index f0316d2d..6c803f6f 100644 --- a/examples/workchains/example_base_geoopt_restart.py +++ b/examples/workchains/example_base_geoopt_restart.py @@ -1,4 +1,3 @@ -# pylint: disable=invalid-name ############################################################################### # Copyright (c), The AiiDA-CP2K authors. # # SPDX-License-Identifier: MIT # @@ -18,7 +17,7 @@ from aiida.plugins import DataFactory, WorkflowFactory Cp2kBaseWorkChain = WorkflowFactory("cp2k.base") -StructureData = DataFactory("core.structure") # pylint: disable=invalid-name +StructureData = DataFactory("core.structure") def example_base(cp2k_code): @@ -141,4 +140,4 @@ def cli(codelabel): if __name__ == "__main__": - cli() # pylint: disable=no-value-for-parameter + cli() diff --git a/test/test_gaussian_datatypes.py b/test/test_gaussian_datatypes.py index cfb69565..d4cc9c77 100644 --- a/test/test_gaussian_datatypes.py +++ b/test/test_gaussian_datatypes.py @@ -19,7 +19,6 @@ # Note: the basissets and pseudos deliberately have a prefix to avoid matching # any CP2K provided entries which may creep in via the DATA_DIR -# pylint: disable=line-too-long, redefined-outer-name BSET_DATA = { "simple": """\ H MY-DZVP-MOLOPT-GTH MY-DZVP-MOLOPT-GTH-q1 @@ -104,7 +103,7 @@ def bsdataset(): def cp2k_basissets(bsdataset): """Returns basisset objects from the data above""" fhandle = StringIO(BSET_DATA[bsdataset]) - BasisSet = DataFactory("gaussian.basisset") # pylint: disable=invalid-name + BasisSet = DataFactory("gaussian.basisset") bsets = {} for bset in BasisSet.from_cp2k(fhandle): bset.store() # store because the validator accesses it when raising an error @@ -129,13 +128,11 @@ def pdataset(): def cp2k_pseudos(pdataset): """Returns pseudo objects from the data above""" fhandle = StringIO(PSEUDO_DATA[pdataset]) - Pseudo = DataFactory("gaussian.pseudo") # pylint: disable=invalid-name + Pseudo = DataFactory("gaussian.pseudo") return {p.element: p for p in Pseudo.from_cp2k(fhandle)} -def test_validation( - cp2k_code, cp2k_basissets, cp2k_pseudos, clear_database -): # pylint: disable=unused-argument +def test_validation(cp2k_code, cp2k_basissets, cp2k_pseudos, clear_database): """Testing CP2K with the Basis Set stored in gaussian.basisset""" # structure @@ -194,9 +191,7 @@ def test_validation( assert calc_node.exit_status == 0 -def test_validation_fail( - cp2k_code, cp2k_basissets, cp2k_pseudos, clear_database -): # pylint: disable=unused-argument +def test_validation_fail(cp2k_code, cp2k_basissets, cp2k_pseudos, clear_database): """Testing CP2K with the Basis Set stored in gaussian.basisset but missing one""" # structure @@ -261,9 +256,7 @@ def test_validation_fail( @pytest.mark.parametrize("bsdataset", ["multiple_o"]) -def test_validation_unused( - cp2k_code, cp2k_basissets, cp2k_pseudos, clear_database -): # pylint: disable=unused-argument +def test_validation_unused(cp2k_code, cp2k_basissets, cp2k_pseudos, clear_database): """Pass more basissets than used in the input configuration""" # structure @@ -326,9 +319,7 @@ def test_validation_unused( assert "not referenced" in str(exc_info.value.__context__) -def test_validation_mfe_noauto( - cp2k_code, cp2k_basissets, cp2k_pseudos, clear_database -): # pylint: disable=unused-argument +def test_validation_mfe_noauto(cp2k_code, cp2k_basissets, cp2k_pseudos, clear_database): """Test that multiple FORCE_EVAL without explicit assignment is rejected""" # structure @@ -501,9 +492,7 @@ def test_validation_mfe_noauto( ) -def test_validation_mfe( - cp2k_code, cp2k_basissets, cp2k_pseudos, clear_database -): # pylint: disable=unused-argument +def test_validation_mfe(cp2k_code, cp2k_basissets, cp2k_pseudos, clear_database): """Test that multiple FORCE_EVAL with explicit assignment is accepted""" # structure @@ -679,9 +668,7 @@ def test_validation_mfe( assert calc_node.exit_status == 0 -def test_without_kinds( - cp2k_code, cp2k_basissets, cp2k_pseudos, clear_database -): # pylint: disable=unused-argument +def test_without_kinds(cp2k_code, cp2k_basissets, cp2k_pseudos, clear_database): """Testing CP2K with the Basis Set stored in gaussian.basisset but without a KIND section""" # structure @@ -726,9 +713,7 @@ def test_without_kinds( assert calc_node.exit_status == 0 -def test_multiple_kinds( - cp2k_code, cp2k_basissets, cp2k_pseudos, clear_database -): # pylint: disable=unused-argument +def test_multiple_kinds(cp2k_code, cp2k_basissets, cp2k_pseudos, clear_database): """Testing CP2K with multiple KIND sections for the same symbol""" # structure @@ -821,9 +806,7 @@ def test_multiple_kinds( ), "More than the expected 2 &KIND H sections found in generated input" -def test_multiple_kinds_auto( - cp2k_code, cp2k_basissets, cp2k_pseudos, clear_database -): # pylint: disable=unused-argument +def test_multiple_kinds_auto(cp2k_code, cp2k_basissets, cp2k_pseudos, clear_database): """Testing CP2K with multiple KIND sections for the same symbol, auto-assigned""" # structure diff --git a/test/test_xyz.py b/test/test_xyz.py index 0f4faa52..048bb42d 100644 --- a/test/test_xyz.py +++ b/test/test_xyz.py @@ -13,12 +13,11 @@ def test_atoms_to_xyz(): """Test that writing atoms to xyz format is handled correctly in the presence of tags""" h2o = Atoms("H2O") - # pylint: disable=assigning-non-slot h2o[0].charge = -1 h2o[0].tag = 1 h2o[1].tag = 2 - xyz = _atoms_to_xyz(h2o) # pylint: disable=protected-access + xyz = _atoms_to_xyz(h2o) assert "H1" in xyz, xyz assert "H2" in xyz, xyz From e8b7a3ba69d536734cefd390c4e5967e15eb3bec Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 12 Sep 2023 13:56:28 +0200 Subject: [PATCH 21/31] [pre-commit.ci] pre-commit autoupdate (#196) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit updates: - [github.com/psf/black: 23.7.0 → 23.9.1](https://github.com/psf/black/compare/23.7.0...23.9.1) Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- .pre-commit-config.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index d08d6934..9c3c989d 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -16,7 +16,7 @@ repos: exclude: *exclude_pre_commit_hooks - repo: https://github.com/psf/black - rev: 23.7.0 + rev: 23.9.1 hooks: - id: black language_version: python3 # Should be a command that runs python3.6+ From 86b94c607011f0ceb308cd576187c43b08efa2fd Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 25 Sep 2023 09:19:06 +0200 Subject: [PATCH 22/31] [pre-commit.ci] pre-commit autoupdate (#197) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit updates: - [github.com/asottile/pyupgrade: v3.10.1 → v3.11.0](https://github.com/asottile/pyupgrade/compare/v3.10.1...v3.11.0) Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- .pre-commit-config.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 9c3c989d..2e03c30a 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -35,7 +35,7 @@ repos: args: [--profile, black, --filter-files] - repo: https://github.com/asottile/pyupgrade - rev: v3.10.1 + rev: v3.11.0 hooks: - id: pyupgrade args: [--py37-plus] From 96cb28989d24627672ac7a3c44244a8122a0bc1f Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Wed, 27 Sep 2023 14:17:57 +0200 Subject: [PATCH 23/31] [pre-commit.ci] pre-commit autoupdate (#198) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit updates: - [github.com/asottile/pyupgrade: v3.11.0 → v3.13.0](https://github.com/asottile/pyupgrade/compare/v3.11.0...v3.13.0) Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- .pre-commit-config.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 2e03c30a..44ef0d67 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -35,7 +35,7 @@ repos: args: [--profile, black, --filter-files] - repo: https://github.com/asottile/pyupgrade - rev: v3.11.0 + rev: v3.13.0 hooks: - id: pyupgrade args: [--py37-plus] From 0f0bfd1958eaa95eacfa4961dedeaa2344b9c063 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Wed, 4 Oct 2023 17:11:23 +0200 Subject: [PATCH 24/31] [pre-commit.ci] pre-commit autoupdate (#199) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit updates: - [github.com/asottile/pyupgrade: v3.13.0 → v3.14.0](https://github.com/asottile/pyupgrade/compare/v3.13.0...v3.14.0) Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- .pre-commit-config.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 44ef0d67..615c645a 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -35,7 +35,7 @@ repos: args: [--profile, black, --filter-files] - repo: https://github.com/asottile/pyupgrade - rev: v3.13.0 + rev: v3.14.0 hooks: - id: pyupgrade args: [--py37-plus] From b9e3e7e5cffcc755d0809f142db31d454d494769 Mon Sep 17 00:00:00 2001 From: Aliaksandr Yakutovich Date: Wed, 4 Oct 2023 17:56:47 +0200 Subject: [PATCH 25/31] Update pre-commit config quarterly (#200) --- .pre-commit-config.yaml | 3 +++ 1 file changed, 3 insertions(+) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 615c645a..ba2854e5 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -1,4 +1,7 @@ --- +ci: + autoupdate_schedule: quarterly + repos: - repo: https://github.com/pre-commit/pre-commit-hooks rev: v4.4.0 From 5a1a918af3ee707c4e7797dc014b1015ee60cb2c Mon Sep 17 00:00:00 2001 From: Aliaksandr Yakutovich Date: Fri, 22 Dec 2023 12:41:12 +0100 Subject: [PATCH 26/31] Example base workflow for geometry optimisation: reduce the runtime (#203) --- examples/workchains/example_base_geoopt_restart.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/workchains/example_base_geoopt_restart.py b/examples/workchains/example_base_geoopt_restart.py index 6c803f6f..3c310e14 100644 --- a/examples/workchains/example_base_geoopt_restart.py +++ b/examples/workchains/example_base_geoopt_restart.py @@ -47,7 +47,7 @@ def example_base(cp2k_code): { "GLOBAL": { "RUN_TYPE": "GEO_OPT", - "WALLTIME": "00:00:30", # too short + "WALLTIME": "00:00:20", # too short }, "FORCE_EVAL": { "METHOD": "Quickstep", From 979c619be725e1586144b3d53d843a7b7019998d Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Fri, 22 Dec 2023 12:52:26 +0100 Subject: [PATCH 27/31] Example precision: let the SCF converge (#202) --- examples/single_calculations/example_precision.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/single_calculations/example_precision.py b/examples/single_calculations/example_precision.py index 0630595f..d4e5d83d 100644 --- a/examples/single_calculations/example_precision.py +++ b/examples/single_calculations/example_precision.py @@ -63,7 +63,7 @@ def example_precision(cp2k_code): "BASIS_SET_FILE_NAME": "BASIS_MOLOPT", "POTENTIAL_FILE_NAME": "GTH_POTENTIALS", "SCF": { - "MAX_SCF": 1, + "MAX_SCF": 10, }, "XC": { "XC_FUNCTIONAL": { From 0d2d3b61abd22268a356ca8ea2390db4fe382ca1 Mon Sep 17 00:00:00 2001 From: Aliaksandr Yakutovich Date: Wed, 31 Jan 2024 11:18:31 +0100 Subject: [PATCH 28/31] Fix: retrieve the last structure even if a calculation has failed (#205) I also modified one of the tests to ensure this behaviour is checked. --- aiida_cp2k/parsers/__init__.py | 60 +++++++++---------- aiida_cp2k/utils/parser.py | 7 +-- .../single_calculations/example_restart.py | 33 +++++----- 3 files changed, 46 insertions(+), 54 deletions(-) diff --git a/aiida_cp2k/parsers/__init__.py b/aiida_cp2k/parsers/__init__.py index 26e133d2..0da71117 100644 --- a/aiida_cp2k/parsers/__init__.py +++ b/aiida_cp2k/parsers/__init__.py @@ -6,23 +6,16 @@ ############################################################################### """AiiDA-CP2K output parser.""" -from aiida.common import exceptions -from aiida.engine import ExitCode -from aiida.orm import Dict +import ase +from aiida import common, engine, orm, parsers, plugins -# + -from aiida.parsers import Parser -from aiida.plugins import DataFactory +from .. import utils -from aiida_cp2k import utils +StructureData = plugins.DataFactory("core.structure") +BandsData = plugins.DataFactory("core.array.bands") -# - -StructureData = DataFactory("core.structure") -BandsData = DataFactory("core.array.bands") - - -class Cp2kBaseParser(Parser): +class Cp2kBaseParser(parsers.Parser): """Basic AiiDA parser for the output of CP2K.""" def parse(self, **kwargs): @@ -30,23 +23,25 @@ def parse(self, **kwargs): try: _ = self.retrieved - except exceptions.NotExistent: + except common.NotExistent: return self.exit_codes.ERROR_NO_RETRIEVED_FOLDER exit_code = self._parse_stdout() - if exit_code is not None: - return exit_code + # Even though the simpulation might have failed, we still want to parse the output structure. try: - returned = self._parse_trajectory() - if isinstance(returned, StructureData): - self.out("output_structure", returned) - else: # in case this is an error code - return returned - except exceptions.NotExistent: - pass + last_structure = self._parse_final_structure() + if isinstance(last_structure, StructureData): + self.out("output_structure", last_structure) + except common.NotExistent: + last_structure = None + self.logger.warning("No Restart file found in the retrieved folder.") - return ExitCode(0) + if exit_code is not None: + return exit_code + if isinstance(last_structure, engine.ExitCode): + return last_structure + return engine.ExitCode(0) def _parse_stdout(self): """Basic CP2K output file parser.""" @@ -63,19 +58,16 @@ def _parse_stdout(self): # Parse the standard output. result_dict = utils.parse_cp2k_output(output_string) - self.out("output_parameters", Dict(dict=result_dict)) + self.out("output_parameters", orm.Dict(dict=result_dict)) return None - def _parse_trajectory(self): + def _parse_final_structure(self): """CP2K trajectory parser.""" - - from ase import Atoms - fname = self.node.process_class._DEFAULT_RESTART_FILE_NAME # Check if the restart file is present. if fname not in self.retrieved.base.repository.list_object_names(): - raise exceptions.NotExistent( + raise common.NotExistent( "No restart file available, so the output trajectory can't be extracted" ) @@ -85,7 +77,9 @@ def _parse_trajectory(self): except OSError: return self.exit_codes.ERROR_OUTPUT_STDOUT_READ - return StructureData(ase=Atoms(**utils.parse_cp2k_trajectory(output_string))) + return StructureData( + ase=ase.Atoms(**utils.parse_cp2k_trajectory(output_string)) + ) def _check_stdout_for_errors(self, output_string): """This function checks the CP2K output file for some basic errors.""" @@ -169,7 +163,7 @@ def _parse_stdout(self): ) self.out("output_bands", bnds) - self.out("output_parameters", Dict(dict=result_dict)) + self.out("output_parameters", orm.Dict(dict=result_dict)) return None @@ -208,5 +202,5 @@ def _parse_stdout(self): except KeyError: pass - self.out("output_parameters", Dict(dict=result_dict)) + self.out("output_parameters", orm.Dict(dict=result_dict)) return None diff --git a/aiida_cp2k/utils/parser.py b/aiida_cp2k/utils/parser.py index 774f4f10..aca942b3 100644 --- a/aiida_cp2k/utils/parser.py +++ b/aiida_cp2k/utils/parser.py @@ -9,6 +9,8 @@ import math import re +import numpy as np + def parse_cp2k_output(fstring): """Parse CP2K output into a dictionary.""" @@ -323,8 +325,6 @@ def _parse_bands_cp2k_greater_81(lines, line_n): def _parse_bands(lines, n_start, cp2k_version): """Parse band structure from the CP2K output.""" - import numpy as np - kpoints = [] labels = [] bands_s1 = [] @@ -377,9 +377,6 @@ def _parse_bands(lines, n_start, cp2k_version): def parse_cp2k_trajectory(content): """CP2K trajectory parser.""" - - import numpy as np - # Parse coordinate section match = re.search(r"\n\s*&COORD\n(.*?)\n\s*&END COORD\n", content, re.DOTALL) coord_lines = [line.strip().split() for line in match.group(1).splitlines()] diff --git a/examples/single_calculations/example_restart.py b/examples/single_calculations/example_restart.py index 2c0d049d..6b9d3cd4 100644 --- a/examples/single_calculations/example_restart.py +++ b/examples/single_calculations/example_restart.py @@ -13,12 +13,9 @@ import ase.io import click -from aiida.common import NotExistent -from aiida.engine import run, run_get_node -from aiida.orm import Dict, SinglefileData, load_code -from aiida.plugins import DataFactory +from aiida import common, engine, orm, plugins -StructureData = DataFactory("core.structure") +StructureData = plugins.DataFactory("core.structure") def example_restart(cp2k_code): @@ -34,17 +31,17 @@ def example_restart(cp2k_code): ) # Basis set. - basis_file = SinglefileData( + basis_file = orm.SinglefileData( file=os.path.join(thisdir, "..", "files", "BASIS_MOLOPT") ) # Pseudopotentials. - pseudo_file = SinglefileData( + pseudo_file = orm.SinglefileData( file=os.path.join(thisdir, "..", "files", "GTH_POTENTIALS") ) # CP2K input. - params1 = Dict( + params1 = orm.Dict( { "GLOBAL": { "RUN_TYPE": "GEO_OPT", @@ -100,7 +97,6 @@ def example_restart(cp2k_code): } ) - # ------------------------------------------------------------------------------ # Construct process builder. builder = cp2k_code.get_builder() @@ -119,7 +115,7 @@ def example_restart(cp2k_code): builder.metadata.options.max_wallclock_seconds = 1 * 2 * 60 print("Submitted calculation 1.") - calc1_outputs, calc1 = run_get_node(builder) + calc1_outputs, calc1 = engine.run_get_node(builder) # Check walltime exceeded. if calc1.exit_status == 400: @@ -128,7 +124,10 @@ def example_restart(cp2k_code): print("FAIL, walltime wasn't exceeded as it should.") sys.exit(1) - # ------------------------------------------------------------------------------ + print(calc1_outputs) + assert "output_structure" in calc1_outputs, "The output_structure is missing." + print("OK, output_structure is present, even though the calculation has failed.") + # Set up and start the second calculation. # Parameters. @@ -139,7 +138,7 @@ def example_restart(cp2k_code): params2["FORCE_EVAL"]["DFT"]["RESTART_FILE_NAME"] = restart_wfn_fn params2["FORCE_EVAL"]["DFT"]["SCF"]["SCF_GUESS"] = "RESTART" params2["EXT_RESTART"] = {"RESTART_FILE_NAME": "./parent_calc/aiida-1.restart"} - params2 = Dict(params2) + params2 = orm.Dict(params2) # Structure. atoms2 = ase.io.read(os.path.join(thisdir, "..", "files", "h2o.xyz")) @@ -152,7 +151,7 @@ def example_restart(cp2k_code): builder.parent_calc_folder = calc1_outputs["remote_folder"] print("Submitted calculation 2.") - calc2 = run(builder) + calc2 = engine.run(builder) # Check energy. expected_energy = -17.1566455959 @@ -161,7 +160,9 @@ def example_restart(cp2k_code): # Ensure that this warning originates from overwritting coordinates. output = calc2["retrieved"].base.repository.get_object_content("aiida.out") - assert re.search("WARNING .* :: Overwriting coordinates", output) + assert re.search( + "WARNING .* :: Overwriting coordinates", output + ), "No warning about overwritting coordinates." @click.command("cli") @@ -169,8 +170,8 @@ def example_restart(cp2k_code): def cli(codelabel): """Click interface.""" try: - code = load_code(codelabel) - except NotExistent: + code = orm.load_code(codelabel) + except common.NotExistent: print(f"The code '{codelabel}' does not exist.") sys.exit(1) example_restart(code) From 01564a7f8648da615bfea64bacc34478e5280b2d Mon Sep 17 00:00:00 2001 From: Aliaksandr Yakutovich Date: Thu, 8 Feb 2024 16:59:25 +0100 Subject: [PATCH 29/31] Implement trajectory parser, provide example of MD simulations (#206) In this PR, I implemented an initial version of the trajectory parser. CP2K produces several "trajectories": coordinates, forces, velocities, etc. Currently, I parse only a few (coordinates, cells, forces) into one AiiDA object `output_trajectory`. Later, if that is needed, more things can be added to the trajectory parser. Also, this PR includes a new example of MD simulation of a water molecule. --- aiida_cp2k/calculations/__init__.py | 24 +++ aiida_cp2k/parsers/__init__.py | 89 +++++++++- examples/single_calculations/example_mm_md.py | 153 ++++++++++++++++++ 3 files changed, 263 insertions(+), 3 deletions(-) create mode 100644 examples/single_calculations/example_mm_md.py diff --git a/aiida_cp2k/calculations/__init__.py b/aiida_cp2k/calculations/__init__.py index e495158c..5dea1bf6 100644 --- a/aiida_cp2k/calculations/__init__.py +++ b/aiida_cp2k/calculations/__init__.py @@ -40,6 +40,9 @@ class Cp2kCalculation(CalcJob): _DEFAULT_PROJECT_NAME = "aiida" _DEFAULT_RESTART_FILE_NAME = _DEFAULT_PROJECT_NAME + "-1.restart" _DEFAULT_TRAJECT_FILE_NAME = _DEFAULT_PROJECT_NAME + "-pos-1.dcd" + _DEFAULT_TRAJECT_XYZ_FILE_NAME = _DEFAULT_PROJECT_NAME + "-pos-1.xyz" + _DEFAULT_TRAJECT_FORCES_FILE_NAME = _DEFAULT_PROJECT_NAME + "-frc-1.xyz" + _DEFAULT_TRAJECT_CELL_FILE_NAME = _DEFAULT_PROJECT_NAME + "-1.cell" _DEFAULT_PARENT_CALC_FLDR_NAME = "parent_calc/" _DEFAULT_COORDS_FILE_NAME = "aiida.coords.xyz" _DEFAULT_PARSER = "cp2k_base_parser" @@ -162,6 +165,24 @@ def define(cls, spec): "ERROR_STRUCTURE_PARSE", message="The output structure could not be parsed.", ) + spec.exit_code( + 321, + "ERROR_COORDINATES_TRAJECTORY_READ", + message="The coordinates trajectory file could not be read.", + ) + + spec.exit_code( + 323, + "ERROR_FORCES_TRAJECTORY_READ", + message="The forces trajectory file could not be read.", + ) + + spec.exit_code( + 325, + "ERROR_CELLS_TRAJECTORY_READ", + message="The cells trajectory file could not be read.", + ) + spec.exit_code( 350, "ERROR_UNEXPECTED_PARSER_EXCEPTION", @@ -329,6 +350,9 @@ def prepare_for_submission(self, folder): self._DEFAULT_OUTPUT_FILE, self._DEFAULT_RESTART_FILE_NAME, self._DEFAULT_TRAJECT_FILE_NAME, + self._DEFAULT_TRAJECT_XYZ_FILE_NAME, + self._DEFAULT_TRAJECT_FORCES_FILE_NAME, + self._DEFAULT_TRAJECT_CELL_FILE_NAME, ] calcinfo.retrieve_list += settings.pop("additional_retrieve_list", []) diff --git a/aiida_cp2k/parsers/__init__.py b/aiida_cp2k/parsers/__init__.py index 0da71117..8b7bc18f 100644 --- a/aiida_cp2k/parsers/__init__.py +++ b/aiida_cp2k/parsers/__init__.py @@ -7,6 +7,7 @@ """AiiDA-CP2K output parser.""" import ase +import numpy as np from aiida import common, engine, orm, parsers, plugins from .. import utils @@ -29,18 +30,30 @@ def parse(self, **kwargs): exit_code = self._parse_stdout() # Even though the simpulation might have failed, we still want to parse the output structure. + last_structure = None try: last_structure = self._parse_final_structure() if isinstance(last_structure, StructureData): self.out("output_structure", last_structure) except common.NotExistent: - last_structure = None - self.logger.warning("No Restart file found in the retrieved folder.") + self.logger.warning("No restart file found in the retrieved folder.") + + trajectory = None + try: + if last_structure is not None: + trajectory = self._parse_trajectory(last_structure) + if isinstance(trajectory, orm.TrajectoryData): + self.out("output_trajectory", trajectory) + except common.NotExistent: + self.logger.warning("No trajectory file found in the retrieved folder.") if exit_code is not None: return exit_code if isinstance(last_structure, engine.ExitCode): return last_structure + if isinstance(trajectory, engine.ExitCode): + return trajectory + return engine.ExitCode(0) def _parse_stdout(self): @@ -108,10 +121,80 @@ def _read_stdout(self): try: output_string = self.retrieved.base.repository.get_object_content(fname) except OSError: - return self.exit_codes.ERROR_OUTPUT_STDOUT_READ, None + return self.exit_codes.ERROR_OUTPUT_READ, None return None, output_string + def _parse_trajectory(self, structure): + """CP2K trajectory parser.""" + + symbols = [str(site.kind_name) for site in structure.sites] + + # Handle the positions trajectory + xyz_traj_fname = self.node.process_class._DEFAULT_TRAJECT_XYZ_FILE_NAME + + # Read the trajectory file. + try: + output_xyz_pos = self.retrieved.base.repository.get_object_content( + xyz_traj_fname + ) + except OSError: + return self.exit_codes.ERROR_COORDINATES_TRAJECTORY_READ + + from cp2k_output_tools.trajectories.xyz import parse + + positions_traj = [] + stepids_traj = [] + for frame in parse(output_xyz_pos): + _, positions = zip(*frame["atoms"]) + positions_traj.append(positions) + stepids_traj.append(int(frame["comment"].split()[2][:-1])) + positions_traj = np.array(positions_traj) + stepids_traj = np.array(stepids_traj) + + cell_traj = None + cell_traj_fname = self.node.process_class._DEFAULT_TRAJECT_CELL_FILE_NAME + try: + if cell_traj_fname in self.retrieved.base.repository.list_object_names(): + output_cell_pos = self.retrieved.base.repository.get_object_content( + cell_traj_fname + ) + cell_traj = np.array( + [ + np.fromstring(line, sep=" ")[2:-1].reshape(3, 3) + for line in output_cell_pos.splitlines()[1:] + ] + ) + except OSError: + return self.exit_codes.ERROR_CELLS_TRAJECTORY_READ + + forces_traj = None + forces_traj_fname = self.node.process_class._DEFAULT_TRAJECT_FORCES_FILE_NAME + try: + if forces_traj_fname in self.retrieved.base.repository.list_object_names(): + output_forces = self.retrieved.base.repository.get_object_content( + forces_traj_fname + ) + forces_traj = [] + for frame in parse(output_forces): + _, forces = zip(*frame["atoms"]) + forces_traj.append(forces) + forces_traj = np.array(forces_traj) + except OSError: + return self.exit_codes.ERROR_FORCES_TRAJECTORY_READ + + trajectory = orm.TrajectoryData() + trajectory.set_trajectory( + stepids=stepids_traj, + cells=cell_traj, + symbols=symbols, + positions=positions_traj, + ) + if forces_traj is not None: + trajectory.set_array("forces", forces_traj) + + return trajectory + class Cp2kAdvancedParser(Cp2kBaseParser): """Advanced AiiDA parser class for the output of CP2K.""" diff --git a/examples/single_calculations/example_mm_md.py b/examples/single_calculations/example_mm_md.py new file mode 100644 index 00000000..f94e7571 --- /dev/null +++ b/examples/single_calculations/example_mm_md.py @@ -0,0 +1,153 @@ +############################################################################### +# Copyright (c), The AiiDA-CP2K authors. # +# SPDX-License-Identifier: MIT # +# AiiDA-CP2K is hosted on GitHub at https://github.com/aiidateam/aiida-cp2k # +# For further information on the license, see the LICENSE.txt file. # +############################################################################### +"""Run molecular dynamics calculation.""" + +import os +import sys + +import ase.io +import click +from aiida import common, engine, orm + + +def example_mm(cp2k_code): + """Run molecular mechanics calculation.""" + + print("Testing CP2K ENERGY on H2O (MM) ...") + + # Force field. + with open(os.path.join("/tmp", "water.pot"), "w") as f: + f.write( + """BONDS + H H 0.000 1.5139 + O H 450.000 0.9572 + + ANGLES + H O H 55.000 104.5200 + + DIHEDRALS + + IMPROPER + + NONBONDED + H 0.000000 -0.046000 0.224500 + O 0.000000 -0.152100 1.768200 + + HBOND CUTHB 0.5 + + END""" + ) + + water_pot = orm.SinglefileData(file=os.path.join("/tmp", "water.pot")) + + thisdir = os.path.dirname(os.path.realpath(__file__)) + + # structure using pdb format, because it also carries topology information + atoms = ase.io.read(os.path.join(thisdir, "..", "files", "h2o.xyz")) + atoms.center(vacuum=10.0) + atoms.write(os.path.join("/tmp", "coords.pdb"), format="proteindatabank") + coords_pdb = orm.SinglefileData(file=os.path.join("/tmp", "coords.pdb")) + + # Parameters. + # Based on cp2k/tests/Fist/regtest-1-1/water_1.inp + parameters = orm.Dict( + { + "FORCE_EVAL": { + "METHOD": "fist", + "STRESS_TENSOR": "analytical", + "MM": { + "FORCEFIELD": { + "PARM_FILE_NAME": "water.pot", + "PARMTYPE": "CHM", + "CHARGE": [ + {"ATOM": "O", "CHARGE": -0.8476}, + {"ATOM": "H", "CHARGE": 0.4238}, + ], + }, + "POISSON": { + "EWALD": { + "EWALD_TYPE": "spme", + "ALPHA": 0.44, + "GMAX": 24, + "O_SPLINE": 6, + } + }, + }, + "SUBSYS": { + "CELL": { + "ABC": "%f %f %f" % tuple(atoms.cell.diagonal()), + }, + "TOPOLOGY": { + "COORD_FILE_NAME": "coords.pdb", + "COORD_FILE_FORMAT": "PDB", + }, + }, + }, + "MOTION": { + "CONSTRAINT": {}, + "MD": { + "THERMOSTAT": {"CSVR": {}, "TYPE": "csvr"}, + "BAROSTAT": {}, + "STEPS": 1000, + "ENSEMBLE": "npt_f", + "TEMPERATURE": 300.0, + }, + "PRINT": { + "TRAJECTORY": {"EACH": {"MD": 5}}, + "RESTART": {"EACH": {"MD": 5}}, + "RESTART_HISTORY": {"_": "OFF"}, + "CELL": {"EACH": {"MD": 5}}, + "FORCES": {"EACH": {"MD": 5}, "FORMAT": "XYZ"}, + }, + }, + "GLOBAL": { + "CALLGRAPH": "master", + "CALLGRAPH_FILE_NAME": "runtime", + "PRINT_LEVEL": "medium", + "RUN_TYPE": "MD", + }, + } + ) + + # Construct process builder. + builder = cp2k_code.get_builder() + builder.parameters = parameters + builder.code = cp2k_code + builder.file = { + "water_pot": water_pot, + "coords_pdb": coords_pdb, + } + builder.metadata.options.resources = { + "num_machines": 1, + "num_mpiprocs_per_machine": 1, + } + builder.metadata.options.max_wallclock_seconds = 1 * 3 * 60 + + print("Submitted calculation...") + results = engine.run(builder) + assert "output_trajectory" in results, "Output trajectory not found among results." + traj = results["output_trajectory"] + + assert traj.get_cells().shape == (201, 3, 3), "Unexpected shape of cells." + assert traj.get_positions().shape == (201, 3, 3), "Unexpected shape of positions." + assert traj.get_array("forces").shape == (201, 3, 3), "Unexpected shape of forces." + + +@click.command("cli") +@click.argument("codelabel") +def cli(codelabel): + """Click interface.""" + try: + code = orm.load_code(codelabel) + except common.NotExistent: + print(f"The code '{codelabel}' does not exist.") + sys.exit(1) + example_mm(code) + + +if __name__ == "__main__": + cli() From 33fd9944f15aa78793848cb1560788e55a776f07 Mon Sep 17 00:00:00 2001 From: Carlo Pignedoli Date: Wed, 6 Mar 2024 17:28:59 +0100 Subject: [PATCH 30/31] Implement support for the `REFTRAJ` simpulation (#207) - Add optional `trajectory` input of type`TrajectoryData` to the inputs to the cp2k calculation, which will further be transformed into `aiida-reftraj.xyz` and `aiida-reftraj.cell`. - Update the restart handler that specifies the `EXT_RESTART` sections explicitly. - Update the restart handler to make it understand that the MD simulation produced some steps. - Add an example of a reftraj calculation that also does a restart. --------- Co-authored-by: Aliaksandr Yakutovich --- aiida_cp2k/calculations/__init__.py | 71 +++++- aiida_cp2k/utils/__init__.py | 8 +- aiida_cp2k/utils/input_generator.py | 19 +- aiida_cp2k/utils/parser.py | 2 +- aiida_cp2k/workchains/base.py | 42 ++-- .../example_base_md_reftraj_restart.py | 205 ++++++++++++++++++ 6 files changed, 320 insertions(+), 27 deletions(-) create mode 100644 examples/workchains/example_base_md_reftraj_restart.py diff --git a/aiida_cp2k/calculations/__init__.py b/aiida_cp2k/calculations/__init__.py index 5dea1bf6..f6f928c0 100644 --- a/aiida_cp2k/calculations/__init__.py +++ b/aiida_cp2k/calculations/__init__.py @@ -8,6 +8,7 @@ from operator import add +import numpy as np from aiida.common import CalcInfo, CodeInfo, InputValidationError from aiida.engine import CalcJob from aiida.orm import Dict, RemoteData, SinglefileData @@ -25,6 +26,7 @@ BandsData = DataFactory("core.array.bands") StructureData = DataFactory("core.structure") +TrajectoryData = DataFactory("core.array.trajectory") KpointsData = DataFactory("core.array.kpoints") @@ -44,7 +46,9 @@ class Cp2kCalculation(CalcJob): _DEFAULT_TRAJECT_FORCES_FILE_NAME = _DEFAULT_PROJECT_NAME + "-frc-1.xyz" _DEFAULT_TRAJECT_CELL_FILE_NAME = _DEFAULT_PROJECT_NAME + "-1.cell" _DEFAULT_PARENT_CALC_FLDR_NAME = "parent_calc/" - _DEFAULT_COORDS_FILE_NAME = "aiida.coords.xyz" + _DEFAULT_COORDS_FILE_NAME = _DEFAULT_PROJECT_NAME + ".coords.xyz" + _DEFAULT_INPUT_TRAJECT_XYZ_FILE_NAME = _DEFAULT_PROJECT_NAME + "-reftraj.xyz" + _DEFAULT_INPUT_CELL_FILE_NAME = _DEFAULT_PROJECT_NAME + "-reftraj.cell" _DEFAULT_PARSER = "cp2k_base_parser" @classmethod @@ -59,6 +63,12 @@ def define(cls, spec): required=False, help="The main input structure.", ) + spec.input( + "trajectory", + valid_type=TrajectoryData, + required=False, + help="Input trajectory for a REFTRAJ simulation.", + ) spec.input( "settings", valid_type=Dict, @@ -219,6 +229,12 @@ def define(cls, spec): required=False, help="The relaxed output structure.", ) + spec.output( + "output_trajectory", + valid_type=TrajectoryData, + required=False, + help="The output trajectory.", + ) spec.output( "output_bands", valid_type=BandsData, @@ -270,6 +286,15 @@ def prepare_for_submission(self, folder): conflicting_keys=["COORDINATE"], ) + # Create input trajectory files + if "trajectory" in self.inputs: + self._write_trajectories( + self.inputs.trajectory, + folder, + self._DEFAULT_INPUT_TRAJECT_XYZ_FILE_NAME, + self._DEFAULT_INPUT_CELL_FILE_NAME, + ) + if "basissets" in self.inputs: validate_basissets( inp, @@ -388,6 +413,19 @@ def _write_structure(structure, folder, name): with open(folder.get_abs_path(name), mode="w", encoding="utf-8") as fobj: fobj.write(xyz) + @staticmethod + def _write_trajectories(trajectory, folder, name_pos, name_cell): + """Function that writes a structure and takes care of element tags.""" + + (xyz, cell) = _trajectory_to_xyz_and_cell(trajectory) + with open(folder.get_abs_path(name_pos), mode="w", encoding="utf-8") as fobj: + fobj.write(xyz) + if cell is not None: + with open( + folder.get_abs_path(name_cell), mode="w", encoding="utf-8" + ) as fobj: + fobj.write(cell) + def kind_names(atoms): """Get atom kind names from ASE atoms based on tags. @@ -402,7 +440,7 @@ def kind_names(atoms): return list(map(add, atoms.get_chemical_symbols(), elem_tags)) -def _atoms_to_xyz(atoms): +def _atoms_to_xyz(atoms, infoline="No info"): """Converts ASE atoms to string, taking care of element tags. :param atoms: ASE Atoms instance @@ -412,6 +450,33 @@ def _atoms_to_xyz(atoms): elem_coords = [ f"{p[0]:25.16f} {p[1]:25.16f} {p[2]:25.16f}" for p in atoms.get_positions() ] - xyz = f"{len(elem_coords)}\n\n" + xyz = f"{len(elem_coords)}\n" + xyz += f"{infoline}\n" xyz += "\n".join(map(add, elem_symbols, elem_coords)) return xyz + + +def _trajectory_to_xyz_and_cell(trajectory): + """Converts postions and cell from a TrajectoryData to string, taking care of element tags from ASE atoms. + + :param atoms: ASE Atoms instance + :param trajectory: TrajectoryData instance + :returns: positions str (in xyz format) and cell str + """ + cell = None + xyz = "" + stepids = trajectory.get_stepids() + for i, step in enumerate(stepids): + xyz += _atoms_to_xyz( + trajectory.get_step_structure(i).get_ase(), + infoline=f"i = {step+1} , time = {(step+1)*0.5}", # reftraj trajectories cannot start from STEP 0 + ) + xyz += "\n" + if "cells" in trajectory.get_arraynames(): + cell = "# Step Time [fs] Ax [Angstrom] Ay [Angstrom] Az [Angstrom] Bx [Angstrom] By [Angstrom] Bz [Angstrom] Cx [Angstrom] Cy [Angstrom] Cz [Angstrom] Volume [Angstrom^3]\n" + cell_vecs = [ + f"{stepid+1} {(stepid+1)*0.5:6.3f} {cellvec[0][0]:25.16f} {cellvec[0][1]:25.16f} {cellvec[0][2]:25.16f} {cellvec[1][0]:25.16f} {cellvec[1][1]:25.16f} {cellvec[1][2]:25.16f} {cellvec[2][0]:25.16f} {cellvec[2][1]:25.16f} {cellvec[2][2]:25.16f} {np.dot(cellvec[0],np.cross(cellvec[1],cellvec[2]))}" + for (stepid, cellvec) in zip(stepids, trajectory.get_array("cells")) + ] + cell += "\n".join(cell_vecs) + return xyz, cell diff --git a/aiida_cp2k/utils/__init__.py b/aiida_cp2k/utils/__init__.py index 2c274396..285483db 100644 --- a/aiida_cp2k/utils/__init__.py +++ b/aiida_cp2k/utils/__init__.py @@ -6,7 +6,12 @@ ############################################################################### """AiiDA-CP2K utils""" -from .input_generator import Cp2kInput, add_ext_restart_section, add_wfn_restart_section +from .input_generator import ( + Cp2kInput, + add_ext_restart_section, + add_first_snapshot_in_reftraj_section, + add_wfn_restart_section, +) from .parser import parse_cp2k_output, parse_cp2k_output_advanced, parse_cp2k_trajectory from .workchains import ( HARTREE2EV, @@ -23,6 +28,7 @@ __all__ = [ "Cp2kInput", "add_ext_restart_section", + "add_first_snapshot_in_reftraj_section", "add_wfn_restart_section", "parse_cp2k_output", "parse_cp2k_output_advanced", diff --git a/aiida_cp2k/utils/input_generator.py b/aiida_cp2k/utils/input_generator.py index 975e08da..1e9d1e51 100644 --- a/aiida_cp2k/utils/input_generator.py +++ b/aiida_cp2k/utils/input_generator.py @@ -211,5 +211,22 @@ def add_ext_restart_section(input_dict): """Add external restart section to the input dictionary.""" params = input_dict.get_dict() # overwrite the complete EXT_RESTART section if present - params["EXT_RESTART"] = {"RESTART_FILE_NAME": "./parent_calc/aiida-1.restart"} + params["EXT_RESTART"] = { + "RESTART_FILE_NAME": "./parent_calc/aiida-1.restart", + "RESTART_DEFAULT": ".TRUE.", + "RESTART_COUNTERS": ".TRUE.", + "RESTART_POS": ".TRUE.", + "RESTART_VEL": ".TRUE.", + "RESTART_CELL": ".TRUE.", + "RESTART_THERMOSTAT": ".TRUE.", + "RESTART_CONSTRAINT": ".FALSE.", + } + return Dict(params) + + +@calcfunction +def add_first_snapshot_in_reftraj_section(input_dict, first_snapshot): + """Add first_snapshot in REFTRAJ section to the input dictionary.""" + params = input_dict.get_dict() + params["MOTION"]["MD"]["REFTRAJ"]["FIRST_SNAPSHOT"] = first_snapshot return Dict(params) diff --git a/aiida_cp2k/utils/parser.py b/aiida_cp2k/utils/parser.py index aca942b3..b9d7518c 100644 --- a/aiida_cp2k/utils/parser.py +++ b/aiida_cp2k/utils/parser.py @@ -124,7 +124,7 @@ def parse_cp2k_output_advanced( # If a tag has been detected, now read the following line knowing what they are if line_is in ["eigen_spin1_au", "eigen_spin2_au"]: - if "------" in line: + if "------" in line or "*** WARNING" in line: continue splitted_line = line.split() try: diff --git a/aiida_cp2k/workchains/base.py b/aiida_cp2k/workchains/base.py index 4a1412c3..1ca625f1 100644 --- a/aiida_cp2k/workchains/base.py +++ b/aiida_cp2k/workchains/base.py @@ -1,21 +1,13 @@ """Base work chain to run a CP2K calculation.""" -from aiida.common import AttributeDict -from aiida.engine import ( - BaseRestartWorkChain, - ProcessHandlerReport, - process_handler, - while_, -) -from aiida.orm import Bool, Dict -from aiida.plugins import CalculationFactory +from aiida import common, engine, orm, plugins -from ..utils import add_ext_restart_section, add_wfn_restart_section +from .. import utils -Cp2kCalculation = CalculationFactory('cp2k') +Cp2kCalculation = plugins.CalculationFactory('cp2k') -class Cp2kBaseWorkChain(BaseRestartWorkChain): +class Cp2kBaseWorkChain(engine.BaseRestartWorkChain): """Workchain to run a CP2K calculation with automated error handling and restarts.""" _process_class = Cp2kCalculation @@ -28,7 +20,7 @@ def define(cls, spec): spec.outline( cls.setup, - while_(cls.should_run_process)( + engine.while_(cls.should_run_process)( cls.run_process, cls.inspect_process, cls.overwrite_input_structure, @@ -37,7 +29,7 @@ def define(cls, spec): ) spec.expose_outputs(Cp2kCalculation) - spec.output('final_input_parameters', valid_type=Dict, required=False, + spec.output('final_input_parameters', valid_type=orm.Dict, required=False, help='The input parameters used for the final calculation.') spec.exit_code(400, 'NO_RESTART_DATA', message="The calculation didn't produce any data to restart from.") spec.exit_code(300, 'ERROR_UNRECOVERABLE_FAILURE', @@ -52,7 +44,7 @@ def setup(self): internal loop. """ super().setup() - self.ctx.inputs = AttributeDict(self.exposed_inputs(Cp2kCalculation, 'cp2k')) + self.ctx.inputs = common.AttributeDict(self.exposed_inputs(Cp2kCalculation, 'cp2k')) def results(self): super().results() @@ -63,7 +55,7 @@ def overwrite_input_structure(self): if "output_structure" in self.ctx.children[self.ctx.iteration-1].outputs: self.ctx.inputs.structure = self.ctx.children[self.ctx.iteration-1].outputs.output_structure - @process_handler(priority=401, exit_codes=[ + @engine.process_handler(priority=401, exit_codes=[ Cp2kCalculation.exit_codes.ERROR_OUT_OF_WALLTIME, Cp2kCalculation.exit_codes.ERROR_OUTPUT_INCOMPLETE, ], enabled=False) @@ -72,7 +64,7 @@ def restart_incomplete_calculation(self, calc): content_string = calc.outputs.retrieved.base.repository.get_object_content(calc.base.attributes.get('output_filename')) # CP2K was updating geometry - continue with that. - restart_geometry_transformation = "Max. gradient =" in content_string + restart_geometry_transformation = "Max. gradient =" in content_string or "MD| Step number" in content_string end_inner_scf_loop = "Total energy: " in content_string # The message is written in the log file when the CP2K input parameter `LOG_PRINT_KEY` is set to True. if not (restart_geometry_transformation or end_inner_scf_loop or "Writing RESTART" in content_string): @@ -81,18 +73,26 @@ def restart_incomplete_calculation(self, calc): "Sending a signal to stop the Base work chain.") # Signaling to the base work chain that the problem could not be recovered. - return ProcessHandlerReport(True, self.exit_codes.NO_RESTART_DATA) + return engine.ProcessHandlerReport(True, self.exit_codes.NO_RESTART_DATA) self.ctx.inputs.parent_calc_folder = calc.outputs.remote_folder params = self.ctx.inputs.parameters - params = add_wfn_restart_section(params, Bool('kpoints' in self.ctx.inputs)) + params = utils.add_wfn_restart_section(params, orm.Bool('kpoints' in self.ctx.inputs)) if restart_geometry_transformation: - params = add_ext_restart_section(params) + # Check if we need to fix restart snapshot in REFTRAJ MD + first_snapshot = None + try: + first_snapshot = int(params['MOTION']['MD']['REFTRAJ']['FIRST_SNAPSHOT']) + calc.outputs.output_trajectory.get_shape('positions')[0] + if first_snapshot: + params = utils.add_first_snapshot_in_reftraj_section(params, first_snapshot) + except KeyError: + pass + params = utils.add_ext_restart_section(params) self.ctx.inputs.parameters = params # params (new or old ones) that include the necessary restart information. self.report( "The CP2K calculation wasn't completed. The restart of the calculation might be able to " "fix the problem.") - return ProcessHandlerReport(False) + return engine.ProcessHandlerReport(False) diff --git a/examples/workchains/example_base_md_reftraj_restart.py b/examples/workchains/example_base_md_reftraj_restart.py new file mode 100644 index 00000000..b0cbcfc0 --- /dev/null +++ b/examples/workchains/example_base_md_reftraj_restart.py @@ -0,0 +1,205 @@ +############################################################################### +# Copyright (c), The AiiDA-CP2K authors. # +# SPDX-License-Identifier: MIT # +# AiiDA-CP2K is hosted on GitHub at https://github.com/aiidateam/aiida-cp2k # +# For further information on the license, see the LICENSE.txt file. # +############################################################################### +"""An example testing the restart calculation handler for geo_opt run in CP2K.""" + +import os +import random +import sys + +import ase.io +import click +import numpy as np +from aiida import common, engine, orm, plugins + +Cp2kBaseWorkChain = plugins.WorkflowFactory("cp2k.base") +StructureData = plugins.DataFactory("core.structure") +TrajectoryData = plugins.DataFactory("core.array.trajectory") + + +def example_base(cp2k_code): + """Run simple DFT calculation through a workchain.""" + + thisdir = os.path.dirname(os.path.realpath(__file__)) + + print("Testing CP2K MD REFTRAJ on H2 (DFT) through a workchain...") + + # Basis set. + basis_file = orm.SinglefileData( + file=os.path.join(thisdir, "..", "files", "BASIS_MOLOPT") + ) + + # Pseudopotentials. + pseudo_file = orm.SinglefileData( + file=os.path.join(thisdir, "..", "files", "GTH_POTENTIALS") + ) + + # Structure. + structure = StructureData( + ase=ase.io.read(os.path.join(thisdir, "..", "files", "h2.xyz")) + ) + + # Trajectory. + steps = 20 + positions = np.array( + [[[2, 2, 2.73 + 0.05 * random.random()], [2, 2, 2]] for i in range(steps)] + ) + cells = np.array( + [ + [[4, 0, 0], [0, 4, 0], [0, 0, 4.75 + 0.05 * random.random()]] + for i in range(steps) + ] + ) + symbols = ["H", "H"] + trajectory = TrajectoryData() + trajectory.set_trajectory(symbols, positions, cells=cells) + + # Parameters. + parameters = orm.Dict( + { + "GLOBAL": { + "RUN_TYPE": "MD", + "PRINT_LEVEL": "LOW", + "WALLTIME": 4, + "PROJECT": "aiida", + }, + "MOTION": { + "MD": { + "ENSEMBLE": "REFTRAJ", + "STEPS": steps, + "REFTRAJ": { + "FIRST_SNAPSHOT": 1, + "LAST_SNAPSHOT": steps, + "EVAL_FORCES": ".TRUE.", + "TRAJ_FILE_NAME": "aiida-reftraj.xyz", + "CELL_FILE_NAME": "aiida-reftraj.cell", + "VARIABLE_VOLUME": ".TRUE.", + }, + }, + "PRINT": { + "RESTART": { + "EACH": { + "MD": 1, + }, + }, + "FORCES": { + "EACH": { + "MD": 1, + }, + }, + "CELL": { + "EACH": { + "MD": 1, + }, + }, + }, + }, + "FORCE_EVAL": { + "METHOD": "Quickstep", + "DFT": { + "BASIS_SET_FILE_NAME": "BASIS_MOLOPT", + "POTENTIAL_FILE_NAME": "GTH_POTENTIALS", + "QS": { + "EPS_DEFAULT": 1.0e-12, + "WF_INTERPOLATION": "ps", + "EXTRAPOLATION_ORDER": 3, + }, + "MGRID": { + "NGRIDS": 4, + "CUTOFF": 280, + "REL_CUTOFF": 30, + }, + "XC": { + "XC_FUNCTIONAL": { + "_": "LDA", + }, + }, + "POISSON": { + "PERIODIC": "none", + "PSOLVER": "MT", + }, + }, + "SUBSYS": { + "KIND": [ + { + "_": "O", + "BASIS_SET": "DZVP-MOLOPT-SR-GTH", + "POTENTIAL": "GTH-LDA-q6", + }, + { + "_": "H", + "BASIS_SET": "DZVP-MOLOPT-SR-GTH", + "POTENTIAL": "GTH-LDA-q1", + }, + ], + }, + }, + } + ) + + # Construct process builder. + builder = Cp2kBaseWorkChain.get_builder() + + # Switch on resubmit_unconverged_geometry disabled by default. + builder.handler_overrides = orm.Dict( + {"restart_incomplete_calculation": {"enabled": True}} + ) + + # Input structure. + builder.cp2k.structure = structure + builder.cp2k.trajectory = trajectory + builder.cp2k.parameters = parameters + builder.cp2k.code = cp2k_code + builder.cp2k.file = { + "basis": basis_file, + "pseudo": pseudo_file, + } + builder.cp2k.metadata.options.resources = { + "num_machines": 1, + "num_mpiprocs_per_machine": 1, + } + + print("Submitted calculation...") + outputs, calc_node = engine.run_get_node(builder) + + if "EXT_RESTART" in outputs["final_input_parameters"].dict: + print("OK, EXT_RESTART section is present in the final_input_parameters.") + else: + print( + "ERROR, EXT_RESTART section is NOT present in the final_input_parameters." + ) + sys.exit(1) + stepids = np.concatenate( + [ + called.outputs.output_trajectory.get_stepids() + for called in calc_node.called + if isinstance(called, orm.CalcJobNode) + ] + ) + + if np.all(stepids == np.arange(1, steps + 1)): + print("OK, stepids are correct.") + else: + print( + f"ERROR, stepids are NOT correct. Expected: {np.arange(1, steps + 1)} but got: {stepids}" + ) + sys.exit(1) + + +@click.command("cli") +@click.argument("codelabel") +def cli(codelabel): + """Click interface.""" + try: + code = orm.load_code(codelabel) + except common.NotExistent: + print(f"The code '{codelabel}' does not exist") + sys.exit(1) + example_base(code) + + +if __name__ == "__main__": + cli() From 47148254912dad64dc77435a28a2aeb4900c066c Mon Sep 17 00:00:00 2001 From: Aliaksandr Yakutovich Date: Wed, 13 Mar 2024 09:26:12 +0100 Subject: [PATCH 31/31] Update base docker image and README for testing (#210) --- .docker/cp2k-code.yml | 1 - .docker/{opt => init}/add-codes.sh | 2 +- .docker/my_init.d/add-codes.sh | 7 ----- .docker/my_init.d/add-pgsql-bin-to-path.sh | 8 ----- .../dependencies.d/aiida-prepare | 0 .docker/s6-rc.d/cp2k-code-setup/timeout-up | 1 + .docker/s6-rc.d/cp2k-code-setup/type | 1 + .docker/s6-rc.d/cp2k-code-setup/up | 7 +++++ .docker/user/cp2k-code-setup | 0 .github/workflows/ci.yml | 4 +-- Dockerfile | 15 +++++----- README.md | 29 +++++++++++++++++++ 12 files changed, 48 insertions(+), 27 deletions(-) rename .docker/{opt => init}/add-codes.sh (66%) delete mode 100755 .docker/my_init.d/add-codes.sh delete mode 100755 .docker/my_init.d/add-pgsql-bin-to-path.sh create mode 100644 .docker/s6-rc.d/cp2k-code-setup/dependencies.d/aiida-prepare create mode 100644 .docker/s6-rc.d/cp2k-code-setup/timeout-up create mode 100644 .docker/s6-rc.d/cp2k-code-setup/type create mode 100644 .docker/s6-rc.d/cp2k-code-setup/up create mode 100644 .docker/user/cp2k-code-setup diff --git a/.docker/cp2k-code.yml b/.docker/cp2k-code.yml index eccd1b82..48cdb682 100644 --- a/.docker/cp2k-code.yml +++ b/.docker/cp2k-code.yml @@ -2,7 +2,6 @@ label: cp2k computer: localhost description: default_calc_job_plugin: cp2k -on_computer: True filepath_executable: /usr/bin/cp2k append_text: prepend_text: diff --git a/.docker/opt/add-codes.sh b/.docker/init/add-codes.sh similarity index 66% rename from .docker/opt/add-codes.sh rename to .docker/init/add-codes.sh index a4f0d537..5e19b3ca 100755 --- a/.docker/opt/add-codes.sh +++ b/.docker/init/add-codes.sh @@ -7,4 +7,4 @@ set -x export SHELL=/bin/bash # Install cp2k code. -verdi code show cp2k@localhost || verdi code create core.code.installed --config /opt/aiida-cp2k/.docker/cp2k-code.yml --non-interactive +verdi code show cp2k@localhost || verdi code create core.code.installed --config /home/aiida/aiida-cp2k/.docker/cp2k-code.yml --non-interactive diff --git a/.docker/my_init.d/add-codes.sh b/.docker/my_init.d/add-codes.sh deleted file mode 100755 index 96ce5692..00000000 --- a/.docker/my_init.d/add-codes.sh +++ /dev/null @@ -1,7 +0,0 @@ -#!/bin/bash -set -em - -su -c /opt/add-codes.sh aiida - -# Make /opt/aiida-cp2k folder editable for the $SYSTEM_USER. -chown -R ${SYSTEM_USER}:${SYSTEM_USER} /opt/aiida-cp2k/ diff --git a/.docker/my_init.d/add-pgsql-bin-to-path.sh b/.docker/my_init.d/add-pgsql-bin-to-path.sh deleted file mode 100755 index 4bd71683..00000000 --- a/.docker/my_init.d/add-pgsql-bin-to-path.sh +++ /dev/null @@ -1,8 +0,0 @@ -#!/bin/bash -set -em - -# The following works in non-interactive mode -sed -i '1i export PATH=${PATH}:/opt/conda/envs/pgsql/bin/' /home/aiida/.bashrc - -# The following works in interactive mode -echo 'export PATH=${PATH}:/opt/conda/envs/pgsql/bin/' >> /home/aiida/.bashrc diff --git a/.docker/s6-rc.d/cp2k-code-setup/dependencies.d/aiida-prepare b/.docker/s6-rc.d/cp2k-code-setup/dependencies.d/aiida-prepare new file mode 100644 index 00000000..e69de29b diff --git a/.docker/s6-rc.d/cp2k-code-setup/timeout-up b/.docker/s6-rc.d/cp2k-code-setup/timeout-up new file mode 100644 index 00000000..573541ac --- /dev/null +++ b/.docker/s6-rc.d/cp2k-code-setup/timeout-up @@ -0,0 +1 @@ +0 diff --git a/.docker/s6-rc.d/cp2k-code-setup/type b/.docker/s6-rc.d/cp2k-code-setup/type new file mode 100644 index 00000000..bdd22a18 --- /dev/null +++ b/.docker/s6-rc.d/cp2k-code-setup/type @@ -0,0 +1 @@ +oneshot diff --git a/.docker/s6-rc.d/cp2k-code-setup/up b/.docker/s6-rc.d/cp2k-code-setup/up new file mode 100644 index 00000000..4d07d014 --- /dev/null +++ b/.docker/s6-rc.d/cp2k-code-setup/up @@ -0,0 +1,7 @@ +#!/command/execlineb -S0 + +with-contenv + +foreground { s6-echo "Setting up CP2K code" } + +/etc/init/add-codes.sh diff --git a/.docker/user/cp2k-code-setup b/.docker/user/cp2k-code-setup new file mode 100644 index 00000000..e69de29b diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 5b4dc74c..9a5febff 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -47,9 +47,9 @@ jobs: - name: Create container from aiida_cp2k_test image and test the plugin inside run: | export DOCKERID=`docker run -d aiida_cp2k_test` - docker exec --tty $DOCKERID wait-for-services + sleep 5 docker logs $DOCKERID - docker exec --tty --user aiida $DOCKERID /bin/bash -l -c 'cd /opt/aiida-cp2k/ && py.test --cov aiida_cp2k --cov-append .' + docker exec --tty --user aiida $DOCKERID /bin/bash -l -c 'cd /home/aiida/aiida-cp2k/ && py.test --cov aiida_cp2k --cov-append .' pre-commit: diff --git a/Dockerfile b/Dockerfile index edfff037..cc0efbd5 100644 --- a/Dockerfile +++ b/Dockerfile @@ -5,13 +5,13 @@ # For further information on the license, see the LICENSE.txt file. # ############################################################################### -FROM aiidateam/aiida-core:2.1.2 +FROM aiidateam/aiida-core-with-services:2.5.0 # To prevent the container to exit prematurely. ENV KILL_ALL_RPOCESSES_TIMEOUT=50 -WORKDIR /opt/ +USER root # Install statically linked CP2K which is a considerably newer release than Debian builtin. # The statically linked CP2K is a non-MPI binary, but we're running all tests with 1 MPI proc. RUN set -ex ; \ @@ -21,16 +21,15 @@ RUN set -ex ; \ echo "1e6fccf901873ebe9c827f45fb29331f599772f6e6281e988d8956c7a3aa143c /usr/bin/cp2k" | sha256sum -c ; \ chmod +x /usr/bin/cp2k +USER aiida # Install aiida-cp2k plugin. -COPY . aiida-cp2k +COPY --chown="${SYSTEM_UID}:${SYSTEM_GID}" . /home/aiida/aiida-cp2k RUN pip install ./aiida-cp2k[dev,docs] # Install coverals. RUN pip install coveralls # Install the cp2k code. -COPY .docker/opt/add-codes.sh /opt/ -COPY .docker/my_init.d/add-codes.sh /etc/my_init.d/50_add-codes.sh - -# Add PGSQL bin folder to PATH. -COPY .docker/my_init.d/add-pgsql-bin-to-path.sh /etc/my_init.d/50_add-pgsql-bin-to-path.sh +COPY .docker/init/add-codes.sh /etc/init/ +COPY .docker/s6-rc.d/cp2k-code-setup /etc/s6-overlay/s6-rc.d/cp2k-code-setup +COPY .docker/user/cp2k-code-setup /etc/s6-overlay/s6-rc.d/user/contents.d/cp2k-code-setup diff --git a/README.md b/README.md index 01d6debe..37c89eba 100644 --- a/README.md +++ b/README.md @@ -31,6 +31,8 @@ pip install -e . # Also installs aiida, if missing (but not postgres/rabbitmq). ## For maintainers +### Release + To create a new release, clone the repository, install development dependencies with `pip install '.[dev]'`, and then execute `bumpver update --major/--minor/--patch`. This will: @@ -43,6 +45,33 @@ Additional notes: - The release tag (e.g. a/b/rc) is determined from the last release. Use the `--tag` option to override the release tag. +### Testing + +To run the tests, you need to have Docker installed in your system. +Once this is done, you can build the Docker image with the following command: + +```bash +docker build -t aiida_cp2k_test . +``` +Then, you can launch the container: + +```bash +DOKERID=`docker run -it aiida_cp2k_test` +``` +This will remeber the container ID in the variable `DOKERID`. +You can then run the tests with the following command: + +```bash +docker exec --tty --user aiida $DOCKERID /bin/bash -l -c 'cd /home/aiida/aiida-cp2k/ && pytest' +``` + +To enter the container for manual testing do: + +```bash +docker exec -it --user aiida $DOCKERID bash +``` + + ## License MIT