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‎tests/01_PW/031_PW_15_CF_CS/INPUT‎

Lines changed: 12 additions & 14 deletions
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@@ -1,31 +1,29 @@
11
INPUT_PARAMETERS
22
#Parameters (General)
33
suffix autotest
4-
pseudo_dir ../../PP_ORB
5-
4+
pseudo_dir ../../PP_ORB
65
gamma_only 0
76
calculation scf
87
symmetry 1
9-
relax_nmax 1
8+
relax_nmax 1
109
out_level ie
11-
smearing_method gaussian
12-
smearing_sigma 0.02
10+
smearing_method gaussian
11+
smearing_sigma 0.02
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#Parameters (3.PW)
15-
ecutwfc 5
16-
scf_thr 1e-9
17-
scf_nmax 100
14+
ecutwfc 5
15+
scf_thr 1e-9
16+
scf_nmax 100
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1918
#Parameters (LCAO)
20-
basis_type pw
21-
ks_solver cg
19+
basis_type pw
20+
ks_solver cg
2221
chg_extrap second-order
23-
out_dm 0
24-
pw_diag_thr 0.00001
22+
pw_diag_thr 0.00001
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26-
cal_force 1
24+
cal_force 1
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#test_force 1
28-
cal_stress 1
26+
cal_stress 1
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#test_stress 1
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3129
mixing_type broyden

‎tests/01_PW/032_PW_15_CF_CS_bspline/INPUT‎

Lines changed: 10 additions & 11 deletions
Original file line numberDiff line numberDiff line change
@@ -1,31 +1,30 @@
11
INPUT_PARAMETERS
22
#Parameters (General)
33
suffix autotest
4-
pseudo_dir ../../PP_ORB
4+
pseudo_dir ../../PP_ORB
55

66
gamma_only 0
77
calculation scf
88
symmetry 1
9-
relax_nmax 1
9+
relax_nmax 1
1010
out_level ie
11-
smearing_method gaussian
12-
smearing_sigma 0.02
11+
smearing_method gaussian
12+
smearing_sigma 0.02
1313

1414
#Parameters (3.PW)
1515
ecutwfc 20
16-
scf_thr 1e-8
17-
scf_nmax 100
16+
scf_thr 1e-8
17+
scf_nmax 100
1818

1919
#Parameters (LCAO)
2020
basis_type pw
2121
ks_solver cg
22-
chg_extrap second-order
23-
out_dm 0
24-
pw_diag_thr 0.00001
22+
chg_extrap second-order
23+
pw_diag_thr 0.00001
2524

26-
cal_force 1
25+
cal_force 1
2726
#test_force 1
28-
cal_stress 1
27+
cal_stress 1
2928
#test_stress 1
3029

3130
mixing_type broyden

‎tests/01_PW/103_PW_15_SO/INPUT‎

Lines changed: 32 additions & 34 deletions
Original file line numberDiff line numberDiff line change
@@ -1,44 +1,42 @@
11
INPUT_PARAMETERS
22
#Parameters (General)
3-
suffix autotest
4-
pseudo_dir ../../PP_ORB
3+
suffix autotest
4+
pseudo_dir ../../PP_ORB
55

6-
#nbands 40
7-
gamma_only 0
6+
#nbands 40
7+
gamma_only 0
88

99

10-
calculation scf
10+
calculation scf
1111

12-
#test_force 1
13-
relax_nmax 1
14-
force_thr_ev 0.001
15-
out_level ie
16-
relax_method cg
12+
#test_force 1
13+
relax_nmax 1
14+
force_thr_ev 0.001
15+
out_level ie
16+
relax_method cg
1717
out_chg 1
18-
#out_band 1
19-
#init_chg file
20-
21-
smearing_method gaussian
22-
smearing_sigma 0.001
23-
24-
ecutwfc 20
25-
scf_thr 1e-6
26-
scf_nmax 100
27-
28-
cal_force 1
29-
cal_stress 1
30-
31-
#cal_stress 1
32-
#noncolin 1
33-
lspinorb 1
34-
35-
basis_type pw
36-
ks_solver dav_subspace
37-
diago_smooth_ethr true
38-
pw_diag_ndim 2
39-
chg_extrap second-order
40-
out_dm 0
41-
pw_diag_thr 0.00001
18+
#out_band 1
19+
#init_chg file
20+
21+
smearing_method gaussian
22+
smearing_sigma 0.001
23+
24+
ecutwfc 20
25+
scf_thr 1e-6
26+
scf_nmax 100
27+
28+
cal_force 1
29+
cal_stress 1
30+
31+
#noncolin 1
32+
lspinorb 1
33+
34+
basis_type pw
35+
ks_solver dav_subspace
36+
diago_smooth_ethr true
37+
pw_diag_ndim 2
38+
chg_extrap second-order
39+
pw_diag_thr 0.00001
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mixing_type broyden
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mixing_beta 0.4

‎tests/01_PW/104_PW_15_SO_avg/INPUT‎

Lines changed: 27 additions & 29 deletions
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11
INPUT_PARAMETERS
22
#Parameters (General)
3-
suffix autotest
4-
pseudo_dir ../../PP_ORB
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suffix autotest
4+
pseudo_dir ../../PP_ORB
5+
#nbands 40
6+
gamma_only 0
57

6-
#nbands 40
7-
gamma_only 0
88

9+
calculation scf
10+
symmetry 1
911

10-
calculation scf
11-
symmetry 1
12-
13-
#test_force 1
14-
relax_nmax 1
15-
force_thr_ev 0.001
16-
out_level ie
17-
relax_method cg
12+
#test_force 1
13+
relax_nmax 1
14+
force_thr_ev 0.001
15+
out_level ie
16+
relax_method cg
1817
out_chg 1
19-
#out_band 1
20-
#init_chg file
18+
#out_band 1
19+
#init_chg file
2120

22-
smearing_method gaussian
23-
smearing_sigma 0.001
21+
smearing_method gaussian
22+
smearing_sigma 0.001
2423

25-
ecutwfc 20
26-
scf_thr 1e-9
27-
scf_nmax 100
24+
ecutwfc 20
25+
scf_thr 1e-9
26+
scf_nmax 100
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29-
#cal_stress 1
30-
#noncolin 1
31-
#lspinorb 1
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#cal_stress 1
29+
#noncolin 1
30+
#lspinorb 1
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33-
basis_type pw
34-
ks_solver cg
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basis_type pw
33+
ks_solver cg
3534
chg_extrap second-order
36-
out_dm 0
37-
pw_diag_thr 0.00001
35+
pw_diag_thr 0.00001
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39-
mixing_type broyden
40-
mixing_beta 0.4
41-
mixing_gg0 1.5
37+
mixing_type broyden
38+
mixing_beta 0.4
39+
mixing_gg0 1.5

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