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QianruipkuQianruipku
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use smaller case
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8 files changed

+29
-85
lines changed

‎tests/integrate/127_PW_15_PK_AF_wfcinit/INPUT‎

Lines changed: 4 additions & 16 deletions
Original file line numberDiff line numberDiff line change
@@ -1,26 +1,15 @@
11
INPUT_PARAMETERS
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suffix autotest
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4-
#nbands 40
4+
nbands 10
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calculation scf
7-
ecutwfc 20
7+
ecutwfc 8
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scf_thr 1.0e-10
9-
scf_nmax 50
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out_chg 0
11-
12-
#init_chg file
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#out_dos 1
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#dos_sigma 0.05
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#out_band 1
9+
scf_nmax 1
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smearing_method gaussian
18-
smearing_sigma 0.07
19-
20-
#cal_force 1
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#force_thr_ev 0.01
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#relax_method cg
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#relax_bfgs_init 0.5
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smearing_sigma 0.02
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mixing_type broyden
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mixing_beta 0.4
@@ -30,7 +19,6 @@ basis_type pw
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symmetry 0
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nspin 2
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pseudo_dir ../../PP_ORB
33-
orbital_dir ../../PP_ORB
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pw_seed 1
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‎tests/integrate/127_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC1.dat‎

-38.2 KB
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‎tests/integrate/127_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC2.dat‎

-36.3 KB
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‎tests/integrate/127_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC3.dat‎

-38.2 KB
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‎tests/integrate/127_PW_15_PK_AF_wfcinit/OUT.autotest/WAVEFUNC4.dat‎

-36.3 KB
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‎tests/integrate/127_PW_15_PK_AF_wfcinit/OUT.autotest/istate.info‎

Lines changed: 20 additions & 54 deletions
Original file line numberDiff line numberDiff line change
@@ -1,60 +1,26 @@
11
BAND Spin up Energy(ev) Occupation Spin down Energy(ev) Occupation Kpoint = 1 (0 0 0)
2-
1 -56.3932 0.5 -56.3932 0.5
3-
2 -53.583 0.5 -53.5829 0.5
4-
3 -11.4825 0.5 -11.4825 0.5
5-
4 -11.058 0.5 -11.0579 0.5
6-
5 -10.821 0.5 -10.8209 0.5
7-
6 -7.24911 0.5 -7.24904 0.5
8-
7 -5.28557 0.5 -5.28553 0.5
9-
8 -4.62133 0.5 -4.62126 0.5
10-
9 39.3069 0.5 39.307 0.5
11-
10 44.1239 0.5 44.1239 0.5
12-
11 48.161 0.5 48.161 0.5
13-
12 48.3365 0.5 48.3366 0.5
14-
13 48.6717 0.5 48.6717 0.5
15-
14 53.6459 0.5 53.646 0.5
16-
15 54.1258 0.5 54.1259 0.5
17-
16 57.3527 0.402559 57.3528 0.402548
18-
17 57.3943 0.393835 57.3944 0.393811
19-
18 65.8633 0 65.8633 0
20-
19 75.6282 0 75.6282 0
21-
20 76.094 0 76.0941 0
22-
21 84.0706 0 84.0707 0
23-
22 84.2534 0 84.2534 0
24-
23 91.8867 0 91.8868 0
25-
24 96.6634 0 96.6634 0
26-
25 96.7592 0 96.7592 0
27-
26 97.3787 0 97.3787 0
28-
27 103.631 0 103.631 0
2+
1 -84.5031 0.5 -84.5031 0.5
3+
2 -32.8401 0.5 -32.8402 0.5
4+
3 -32.588 0.5 -32.588 0.5
5+
4 -28.9172 0.5 -28.9172 0.5
6+
5 29.5494 0.5 29.5494 0.5
7+
6 30.6603 0.5 30.6603 0.5
8+
7 30.8481 0.5 30.8481 0.5
9+
8 43.2134 0.5 43.2133 0.5
10+
9 49.5139 0.00174567 49.5139 0.00174604
11+
10 49.5532 0.000927945 49.5531 0.000928854
2912

3013

3114
BAND Spin up Energy(ev) Occupation Spin down Energy(ev) Occupation Kpoint = 2 (0.5 0 0)
32-
1 -54.3124 0.5 -54.3124 0.5
33-
2 -54.3124 0.5 -54.3124 0.5
34-
3 -9.8566 0.5 -9.85653 0.5
35-
4 -9.85658 0.5 -9.85653 0.5
36-
5 -8.32421 0.5 -8.32417 0.5
37-
6 -8.3242 0.5 -8.32417 0.5
38-
7 -7.8453 0.5 -7.84524 0.5
39-
8 -7.84529 0.5 -7.84523 0.5
40-
9 44.927 0.5 44.927 0.5
41-
10 44.927 0.5 44.927 0.5
42-
11 47.1194 0.5 47.1195 0.5
43-
12 47.1194 0.5 47.1195 0.5
44-
13 56.9466 0.464143 56.9466 0.464138
45-
14 56.9466 0.464143 56.9466 0.464138
46-
15 57.4224 0.387685 57.4225 0.387659
47-
16 57.4224 0.387683 57.4225 0.387658
48-
17 75.3445 0 75.3445 0
49-
18 75.3445 0 75.3445 0
50-
19 79.1035 0 79.1035 0
51-
20 79.1035 0 79.1035 0
52-
21 87.7451 0 87.7451 0
53-
22 87.7451 0 87.7451 0
54-
23 94.8668 0 94.8668 0
55-
24 94.8668 0 94.8668 0
56-
25 98.4822 0 98.4822 0
57-
26 98.4822 0 98.4822 0
58-
27 107.756 0 107.756 0
15+
1 -62.3714 0.5 -62.3714 0.5
16+
2 -21.0232 0.5 -21.0233 0.5
17+
3 -20.8809 0.5 -20.8809 0.5
18+
4 -20.584 0.5 -20.5841 0.5
19+
5 25.524 0.5 25.524 0.5
20+
6 30.0017 0.5 30.0017 0.5
21+
7 47.0465 0.5 47.0466 0.5
22+
8 48.5038 0.497325 48.5037 0.497326
23+
9 49.9951 5.03209e-08 49.995 5.03483e-08
24+
10 59.2055 0 59.2054 0
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‎tests/integrate/127_PW_15_PK_AF_wfcinit/STRU‎

Lines changed: 2 additions & 12 deletions
Original file line numberDiff line numberDiff line change
@@ -1,10 +1,5 @@
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ATOMIC_SPECIES
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Fe1 1.000 Fe_ONCV_PBE-1.0.upf
3-
Fe2 1.000 Fe_ONCV_PBE-1.0.upf
4-
5-
NUMERICAL_ORBITAL
6-
Fe_gga_9au_100Ry_4s2p2d1f.orb
7-
Fe_gga_9au_100Ry_4s2p2d1f.orb
2+
Fe 1.000 Fe_ONCV_PBE-1.0.upf
83

94
LATTICE_CONSTANT
105
5
@@ -16,14 +11,9 @@ LATTICE_VECTORS
1611
ATOMIC_POSITIONS
1712
Direct
1813

19-
Fe1
14+
Fe
2015
1.0
2116
1
2217
0.00 0.00 0.00 1 1 1
2318

24-
Fe2
25-
-1.0
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1
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0.50 0.50 0.50 1 1 1
28-
2919

‎tests/integrate/127_PW_15_PK_AF_wfcinit/result.ref‎

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@@ -1,3 +1,3 @@
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etotref -6182.745501720449
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etotperatomref -3091.3727508602
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totaltimeref 0.28
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etotref -2504.284764026915
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etotperatomref -2504.2847640269
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totaltimeref 0.11

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