From cc13127bd8b286ce8339da2862364b481049e33c Mon Sep 17 00:00:00 2001 From: Qianruipku Date: Sat, 11 Jan 2025 19:51:38 +0800 Subject: [PATCH] use smaller case --- tests/integrate/127_PW_15_PK_AF_wfcinit/INPUT | 20 +---- .../OUT.autotest/WAVEFUNC1.dat | Bin 44340 -> 5236 bytes .../OUT.autotest/WAVEFUNC2.dat | Bin 41232 -> 4032 bytes .../OUT.autotest/WAVEFUNC3.dat | Bin 44340 -> 5236 bytes .../OUT.autotest/WAVEFUNC4.dat | Bin 41232 -> 4032 bytes .../OUT.autotest/istate.info | 74 +++++------------- tests/integrate/127_PW_15_PK_AF_wfcinit/STRU | 14 +--- .../127_PW_15_PK_AF_wfcinit/result.ref | 6 +- 8 files changed, 29 insertions(+), 85 deletions(-) diff --git a/tests/integrate/127_PW_15_PK_AF_wfcinit/INPUT b/tests/integrate/127_PW_15_PK_AF_wfcinit/INPUT index 14d007fc5b..9da4604f8d 100644 --- a/tests/integrate/127_PW_15_PK_AF_wfcinit/INPUT +++ b/tests/integrate/127_PW_15_PK_AF_wfcinit/INPUT @@ -1,26 +1,15 @@ INPUT_PARAMETERS suffix autotest -#nbands 40 +nbands 10 calculation scf -ecutwfc 20 +ecutwfc 8 scf_thr 1.0e-10 -scf_nmax 50 -out_chg 0 - -#init_chg file -#out_dos 1 -#dos_sigma 0.05 -#out_band 1 +scf_nmax 1 smearing_method gaussian -smearing_sigma 0.07 - -#cal_force 1 -#force_thr_ev 0.01 -#relax_method cg -#relax_bfgs_init 0.5 +smearing_sigma 0.02 mixing_type broyden mixing_beta 0.4 @@ -30,7 +19,6 @@ basis_type pw symmetry 0 nspin 2 pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB pw_seed 1 diff --git a/tests/integrate/127_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC1.dat b/tests/integrate/127_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC1.dat index 1d3e6bac511b40e3f119e73dcd377c2e65a59675..f1c2f51c07af086309a30ffc6d0249a5aba19f49 100644 GIT binary patch literal 5236 zcmai12{e`4-xkW0L}rmfDI{bHXP2T#B6W#~$`~q=DUl(`lp-=^Or|44#^c>MCvwa) z88Qo(Qe-Oq_xs(yyY9N{Ti^Gtwby>1_u2dRd!A>n_Y7xfXlS;eL664&eGLOaw1D~V zMZ(Aby5&4R{5Afbw7?=bgC5}HuWJSTH4nr8eg6M>yw(+59J>BH{e6#P+W$WP=RN*x zb8J4}#JF}AH1K)z9>@5=uYcZe;(xCF_nv>_fA8O{fzSWGHvRl_&!&z|4&SqRkI$Q9 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b/tests/integrate/127_PW_15_PK_AF_wfcinit/OUT.autotest/istate.info @@ -1,60 +1,26 @@ BAND Spin up Energy(ev) Occupation Spin down Energy(ev) Occupation Kpoint = 1 (0 0 0) - 1 -56.3932 0.5 -56.3932 0.5 - 2 -53.583 0.5 -53.5829 0.5 - 3 -11.4825 0.5 -11.4825 0.5 - 4 -11.058 0.5 -11.0579 0.5 - 5 -10.821 0.5 -10.8209 0.5 - 6 -7.24911 0.5 -7.24904 0.5 - 7 -5.28557 0.5 -5.28553 0.5 - 8 -4.62133 0.5 -4.62126 0.5 - 9 39.3069 0.5 39.307 0.5 - 10 44.1239 0.5 44.1239 0.5 - 11 48.161 0.5 48.161 0.5 - 12 48.3365 0.5 48.3366 0.5 - 13 48.6717 0.5 48.6717 0.5 - 14 53.6459 0.5 53.646 0.5 - 15 54.1258 0.5 54.1259 0.5 - 16 57.3527 0.402559 57.3528 0.402548 - 17 57.3943 0.393835 57.3944 0.393811 - 18 65.8633 0 65.8633 0 - 19 75.6282 0 75.6282 0 - 20 76.094 0 76.0941 0 - 21 84.0706 0 84.0707 0 - 22 84.2534 0 84.2534 0 - 23 91.8867 0 91.8868 0 - 24 96.6634 0 96.6634 0 - 25 96.7592 0 96.7592 0 - 26 97.3787 0 97.3787 0 - 27 103.631 0 103.631 0 + 1 -84.5031 0.5 -84.5031 0.5 + 2 -32.8401 0.5 -32.8402 0.5 + 3 -32.588 0.5 -32.588 0.5 + 4 -28.9172 0.5 -28.9172 0.5 + 5 29.5494 0.5 29.5494 0.5 + 6 30.6603 0.5 30.6603 0.5 + 7 30.8481 0.5 30.8481 0.5 + 8 43.2134 0.5 43.2133 0.5 + 9 49.5139 0.00174567 49.5139 0.00174604 + 10 49.5532 0.000927945 49.5531 0.000928854 BAND Spin up Energy(ev) Occupation Spin down Energy(ev) Occupation Kpoint = 2 (0.5 0 0) - 1 -54.3124 0.5 -54.3124 0.5 - 2 -54.3124 0.5 -54.3124 0.5 - 3 -9.8566 0.5 -9.85653 0.5 - 4 -9.85658 0.5 -9.85653 0.5 - 5 -8.32421 0.5 -8.32417 0.5 - 6 -8.3242 0.5 -8.32417 0.5 - 7 -7.8453 0.5 -7.84524 0.5 - 8 -7.84529 0.5 -7.84523 0.5 - 9 44.927 0.5 44.927 0.5 - 10 44.927 0.5 44.927 0.5 - 11 47.1194 0.5 47.1195 0.5 - 12 47.1194 0.5 47.1195 0.5 - 13 56.9466 0.464143 56.9466 0.464138 - 14 56.9466 0.464143 56.9466 0.464138 - 15 57.4224 0.387685 57.4225 0.387659 - 16 57.4224 0.387683 57.4225 0.387658 - 17 75.3445 0 75.3445 0 - 18 75.3445 0 75.3445 0 - 19 79.1035 0 79.1035 0 - 20 79.1035 0 79.1035 0 - 21 87.7451 0 87.7451 0 - 22 87.7451 0 87.7451 0 - 23 94.8668 0 94.8668 0 - 24 94.8668 0 94.8668 0 - 25 98.4822 0 98.4822 0 - 26 98.4822 0 98.4822 0 - 27 107.756 0 107.756 0 + 1 -62.3714 0.5 -62.3714 0.5 + 2 -21.0232 0.5 -21.0233 0.5 + 3 -20.8809 0.5 -20.8809 0.5 + 4 -20.584 0.5 -20.5841 0.5 + 5 25.524 0.5 25.524 0.5 + 6 30.0017 0.5 30.0017 0.5 + 7 47.0465 0.5 47.0466 0.5 + 8 48.5038 0.497325 48.5037 0.497326 + 9 49.9951 5.03209e-08 49.995 5.03483e-08 + 10 59.2055 0 59.2054 0 diff --git a/tests/integrate/127_PW_15_PK_AF_wfcinit/STRU b/tests/integrate/127_PW_15_PK_AF_wfcinit/STRU index 14e378bf19..f7e6647962 100644 --- a/tests/integrate/127_PW_15_PK_AF_wfcinit/STRU +++ b/tests/integrate/127_PW_15_PK_AF_wfcinit/STRU @@ -1,10 +1,5 @@ ATOMIC_SPECIES -Fe1 1.000 Fe_ONCV_PBE-1.0.upf -Fe2 1.000 Fe_ONCV_PBE-1.0.upf - -NUMERICAL_ORBITAL -Fe_gga_9au_100Ry_4s2p2d1f.orb -Fe_gga_9au_100Ry_4s2p2d1f.orb +Fe 1.000 Fe_ONCV_PBE-1.0.upf LATTICE_CONSTANT 5 @@ -16,14 +11,9 @@ LATTICE_VECTORS ATOMIC_POSITIONS Direct -Fe1 +Fe 1.0 1 0.00 0.00 0.00 1 1 1 -Fe2 --1.0 -1 -0.50 0.50 0.50 1 1 1 - diff --git a/tests/integrate/127_PW_15_PK_AF_wfcinit/result.ref b/tests/integrate/127_PW_15_PK_AF_wfcinit/result.ref index d0da8441f8..463b94e5f2 100644 --- a/tests/integrate/127_PW_15_PK_AF_wfcinit/result.ref +++ b/tests/integrate/127_PW_15_PK_AF_wfcinit/result.ref @@ -1,3 +1,3 @@ -etotref -6182.745501720449 -etotperatomref -3091.3727508602 -totaltimeref 0.28 +etotref -2504.284764026915 +etotperatomref -2504.2847640269 +totaltimeref 0.11