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use smaller case
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@Qianruipku
Qianruipku committed Jan 11, 2025
1 parent a28302a commit cc13127
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Showing 8 changed files with 29 additions and 85 deletions.
20 changes: 4 additions & 16 deletions tests/integrate/127_PW_15_PK_AF_wfcinit/INPUT
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Original file line number Diff line number Diff line change
@@ -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
Expand All @@ -30,7 +19,6 @@ basis_type pw
symmetry 0
nspin 2
pseudo_dir ../../PP_ORB
orbital_dir ../../PP_ORB

pw_seed 1

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Binary file modified tests/integrate/127_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC1.dat
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Binary file modified tests/integrate/127_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC2.dat
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Binary file modified tests/integrate/127_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC3.dat
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Binary file modified tests/integrate/127_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC4.dat
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74 changes: 20 additions & 54 deletions tests/integrate/127_PW_15_PK_AF_wfcinit/OUT.autotest/istate.info
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Original file line number Diff line number Diff line change
@@ -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


14 changes: 2 additions & 12 deletions tests/integrate/127_PW_15_PK_AF_wfcinit/STRU
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@@ -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
Expand All @@ -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


6 changes: 3 additions & 3 deletions tests/integrate/127_PW_15_PK_AF_wfcinit/result.ref
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@@ -1,3 +1,3 @@
etotref -6182.745501720449
etotperatomref -3091.3727508602
totaltimeref 0.28
etotref -2504.284764026915
etotperatomref -2504.2847640269
totaltimeref 0.11

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