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update 003_NO_GO_AF_mag
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‎tests/02_NAO_Gamma/003_NO_GO_AF_mag/INPUT‎

Lines changed: 13 additions & 16 deletions
Original file line numberDiff line numberDiff line change
@@ -1,37 +1,34 @@
11
INPUT_PARAMETERS
2-
suffix autotest
3-
#nbands 40
4-
52
calculation scf
63
ecutwfc 10
7-
scf_thr 1.0e-6
8-
scf_nmax 50
9-
out_chg 0
10-
out_mul 1
4+
scf_thr 1.0e-6
5+
scf_nmax 50
6+
out_chg 0
7+
out_mul 1
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129
#init_chg file
13-
#out_dos 1
14-
#dos_sigma 0.05
10+
#out_dos 1
11+
#dos_sigma 0.05
1512
#out_band 1
1613

17-
smearing_method gaussian
18-
smearing_sigma 0.02
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smearing_method gaussian
15+
smearing_sigma 0.02
1916

20-
#cal_force 1
17+
#cal_force 1
2118
#force_thr_ev 0.01
2219
#relax_method cg
23-
#relax_bfgs_init 0.5
20+
#relax_bfgs_init 0.5
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mixing_type broyden
2623
mixing_beta 0.4
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mixing_gg0 0.0
2825

29-
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ks_solver scalapack_gvx
3127
basis_type lcao
3228
gamma_only 1
3329
symmetry 0
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nspin 2
3531

36-
pseudo_dir ../../PP_ORB
37-
orbital_dir ../../PP_ORB
32+
suffix autotest
33+
pseudo_dir ../../PP_ORB
34+
orbital_dir ../../PP_ORB

‎tests/02_NAO_Gamma/003_NO_GO_AF_mag/README‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1 +1 @@
1-
test for initial magnetization from atoms, anti-ferromagnetic Fe2, LCAO
1+
anti-ferromagnetic Fe2, test Mulliken charge

‎tests/02_NAO_Gamma/003_NO_GO_AF_mag/STRU‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -3,8 +3,8 @@ Fe1 1.000 Fe_ONCV_PBE-1.0.upf
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Fe2 1.000 Fe_ONCV_PBE-1.0.upf
44

55
NUMERICAL_ORBITAL
6-
Fe_gga_9au_100Ry_4s2p2d1f.orb
7-
Fe_gga_9au_100Ry_4s2p2d1f.orb
6+
Fe_gga_6au_100Ry_4s2p2d1f.orb
7+
Fe_gga_6au_100Ry_4s2p2d1f.orb
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99
LATTICE_CONSTANT
1010
15

‎tests/02_NAO_Gamma/003_NO_GO_AF_mag/mulliken.txt.ref‎

Lines changed: 62 additions & 62 deletions
Original file line numberDiff line numberDiff line change
@@ -5,35 +5,35 @@ CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM
55
Total charge: 32
66
Decomposed Mulliken populations
77
0 Zeta of Fe1 Spin 1 Spin 2 Sum Diff
8-
s 0 0.9666 0.7087 1.6753 0.2580
9-
s 1 0.9926 0.9357 1.9283 0.0569
10-
s 2 -0.0088 0.0035 -0.0052 -0.0123
11-
s 3 -0.0002 -0.0001 -0.0003 -0.0000
12-
SUM OVER M+Zeta 1.9503 1.6477 3.5980 0.3025
8+
s 0 0.9437 0.8381 1.7818 0.1056
9+
s 1 0.7227 0.6130 1.3357 0.1097
10+
s 2 0.3242 0.3234 0.6477 0.0008
11+
s 3 0.0058 0.0045 0.0103 0.0012
12+
SUM OVER M+Zeta 1.9963 1.7790 3.7754 0.2173
1313

14-
pz 0 0.9997 0.9998 1.9996 -0.0001
15-
px 0 0.9997 0.9998 1.9996 -0.0001
16-
py 0 0.9997 0.9998 1.9996 -0.0001
17-
SUM OVER M 2.9992 2.9995 5.9987 -0.0003
18-
pz 1 0.0003 0.0001 0.0004 0.0001
19-
px 1 0.0003 0.0001 0.0004 0.0001
20-
py 1 0.0003 0.0001 0.0004 0.0001
21-
SUM OVER M 0.0008 0.0004 0.0012 0.0003
22-
SUM OVER M+Zeta 3.0000 3.0000 5.9999 0.0000
14+
pz 0 0.1306 0.1312 0.2619 -0.0006
15+
px 0 0.1306 0.1312 0.2619 -0.0006
16+
py 0 0.1306 0.1312 0.2619 -0.0006
17+
SUM OVER M 0.3918 0.3937 0.7856 -0.0019
18+
pz 1 0.8694 0.8688 1.7381 0.0006
19+
px 1 0.8694 0.8688 1.7381 0.0006
20+
py 1 0.8694 0.8688 1.7381 0.0006
21+
SUM OVER M 2.6081 2.6063 5.2144 0.0019
22+
SUM OVER M+Zeta 3.0000 3.0000 5.9999 -0.0000
2323

24-
dz^2 0 0.9964 0.0907 1.0872 0.9057
25-
dxz 0 0.9979 0.4052 1.4031 0.5927
26-
dyz 0 0.9979 0.4052 1.4031 0.5927
27-
dx^2-y^2 0 0.9964 0.0907 1.0872 0.9057
28-
dxy 0 0.9979 0.4052 1.4031 0.5927
29-
SUM OVER M 4.9866 1.3970 6.3835 3.5896
30-
dz^2 1 0.0036 0.0000 0.0036 0.0035
31-
dxz 1 0.0031 0.0007 0.0038 0.0024
32-
dyz 1 0.0031 0.0007 0.0038 0.0024
33-
dx^2-y^2 1 0.0036 0.0000 0.0036 0.0035
34-
dxy 1 0.0031 0.0007 0.0038 0.0024
35-
SUM OVER M 0.0164 0.0021 0.0185 0.0143
36-
SUM OVER M+Zeta 5.0030 1.3991 6.4020 3.6039
24+
dz^2 0 0.9999 0.0361 1.0360 0.9637
25+
dxz 0 0.9997 0.3842 1.3839 0.6156
26+
dyz 0 0.9997 0.3842 1.3839 0.6156
27+
dx^2-y^2 0 0.9999 0.0361 1.0360 0.9637
28+
dxy 0 0.9997 0.3842 1.3839 0.6156
29+
SUM OVER M 4.9990 1.2248 6.2238 3.7742
30+
dz^2 1 0.0000 0.0000 0.0000 0.0000
31+
dxz 1 0.0001 0.0001 0.0003 -0.0000
32+
dyz 1 0.0001 0.0001 0.0003 -0.0000
33+
dx^2-y^2 1 0.0000 0.0000 0.0000 0.0000
34+
dxy 1 0.0001 0.0001 0.0003 -0.0000
35+
SUM OVER M 0.0005 0.0004 0.0009 0.0000
36+
SUM OVER M+Zeta 4.9994 1.2252 6.2246 3.7742
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3838
fz^3 0 0.0000 0.0000 0.0000 0.0000
3939
fxz^2 0 0.0000 0.0000 0.0000 -0.0000
@@ -42,45 +42,45 @@ fzx^2-zy^2 0 0.0000 0.0000
4242
fxyz 0 0.0000 0.0000 0.0000 0.0000
4343
fx^3-3*xy^2 0 0.0000 0.0000 0.0000 -0.0000
4444
f3yx^2-y^3 0 0.0000 0.0000 0.0000 -0.0000
45-
SUM OVER M 0.0000 0.0000 0.0001 -0.0000
46-
SUM OVER M+Zeta 0.0000 0.0000 0.0001 -0.0000
45+
SUM OVER M 0.0000 0.0000 0.0001 0.0000
46+
SUM OVER M+Zeta 0.0000 0.0000 0.0001 0.0000
4747

48-
SUM OVER M+Zeta+L 9.9532 6.0468 16.0000 3.9064
48+
SUM OVER M+Zeta+L 9.9958 6.0042 16.0000 3.9915
4949

5050
Total Charge on atom: Fe1 16.0000
51-
Total Magnetism on atom: Fe1 3.9064
51+
Total Magnetism on atom: Fe1 3.9915
5252

5353

5454
1 Zeta of Fe2 Spin 1 Spin 2 Sum Diff
55-
s 0 0.7087 0.9666 1.6753 -0.2580
56-
s 1 0.9357 0.9926 1.9283 -0.0569
57-
s 2 0.0035 -0.0088 -0.0052 0.0123
58-
s 3 -0.0001 -0.0002 -0.0003 0.0000
59-
SUM OVER M+Zeta 1.6477 1.9503 3.5980 -0.3025
55+
s 0 0.8381 0.9437 1.7818 -0.1056
56+
s 1 0.6130 0.7227 1.3357 -0.1097
57+
s 2 0.3234 0.3242 0.6477 -0.0008
58+
s 3 0.0045 0.0058 0.0103 -0.0012
59+
SUM OVER M+Zeta 1.7790 1.9963 3.7754 -0.2173
6060

61-
pz 0 0.9998 0.9997 1.9996 0.0001
62-
px 0 0.9998 0.9997 1.9996 0.0001
63-
py 0 0.9998 0.9997 1.9996 0.0001
64-
SUM OVER M 2.9995 2.9992 5.9987 0.0003
65-
pz 1 0.0001 0.0003 0.0004 -0.0001
66-
px 1 0.0001 0.0003 0.0004 -0.0001
67-
py 1 0.0001 0.0003 0.0004 -0.0001
68-
SUM OVER M 0.0004 0.0008 0.0012 -0.0003
69-
SUM OVER M+Zeta 3.0000 3.0000 5.9999 -0.0000
61+
pz 0 0.1312 0.1306 0.2619 0.0006
62+
px 0 0.1312 0.1306 0.2619 0.0006
63+
py 0 0.1312 0.1306 0.2619 0.0006
64+
SUM OVER M 0.3937 0.3918 0.7856 0.0019
65+
pz 1 0.8688 0.8694 1.7381 -0.0006
66+
px 1 0.8688 0.8694 1.7381 -0.0006
67+
py 1 0.8688 0.8694 1.7381 -0.0006
68+
SUM OVER M 2.6063 2.6081 5.2144 -0.0019
69+
SUM OVER M+Zeta 3.0000 3.0000 5.9999 0.0000
7070

71-
dz^2 0 0.0907 0.9964 1.0872 -0.9057
72-
dxz 0 0.4052 0.9979 1.4031 -0.5927
73-
dyz 0 0.4052 0.9979 1.4031 -0.5927
74-
dx^2-y^2 0 0.0907 0.9964 1.0872 -0.9057
75-
dxy 0 0.4052 0.9979 1.4031 -0.5927
76-
SUM OVER M 1.3970 4.9866 6.3836 -3.5896
77-
dz^2 1 0.0000 0.0036 0.0036 -0.0035
78-
dxz 1 0.0007 0.0031 0.0038 -0.0024
79-
dyz 1 0.0007 0.0031 0.0038 -0.0024
80-
dx^2-y^2 1 0.0000 0.0036 0.0036 -0.0035
81-
dxy 1 0.0007 0.0031 0.0038 -0.0024
82-
SUM OVER M 0.0021 0.0164 0.0185 -0.0143
83-
SUM OVER M+Zeta 1.3991 5.0030 6.4020 -3.6039
71+
dz^2 0 0.0361 0.9999 1.0360 -0.9637
72+
dxz 0 0.3842 0.9997 1.3839 -0.6156
73+
dyz 0 0.3842 0.9997 1.3839 -0.6156
74+
dx^2-y^2 0 0.0361 0.9999 1.0360 -0.9637
75+
dxy 0 0.3842 0.9997 1.3839 -0.6156
76+
SUM OVER M 1.2248 4.9990 6.2238 -3.7742
77+
dz^2 1 0.0000 0.0000 0.0000 -0.0000
78+
dxz 1 0.0001 0.0001 0.0003 0.0000
79+
dyz 1 0.0001 0.0001 0.0003 0.0000
80+
dx^2-y^2 1 0.0000 0.0000 0.0000 -0.0000
81+
dxy 1 0.0001 0.0001 0.0003 0.0000
82+
SUM OVER M 0.0004 0.0005 0.0009 -0.0000
83+
SUM OVER M+Zeta 1.2252 4.9994 6.2246 -3.7742
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8585
fz^3 0 0.0000 0.0000 0.0000 -0.0000
8686
fxz^2 0 0.0000 0.0000 0.0000 0.0000
@@ -89,12 +89,12 @@ fzx^2-zy^2 0 0.0000 0.0000
8989
fxyz 0 0.0000 0.0000 0.0000 -0.0000
9090
fx^3-3*xy^2 0 0.0000 0.0000 0.0000 0.0000
9191
f3yx^2-y^3 0 0.0000 0.0000 0.0000 0.0000
92-
SUM OVER M 0.0000 0.0000 0.0001 0.0000
93-
SUM OVER M+Zeta 0.0000 0.0000 0.0001 0.0000
92+
SUM OVER M 0.0000 0.0000 0.0001 -0.0000
93+
SUM OVER M+Zeta 0.0000 0.0000 0.0001 -0.0000
9494

95-
SUM OVER M+Zeta+L 6.0468 9.9532 16.0000 -3.9064
95+
SUM OVER M+Zeta+L 6.0042 9.9958 16.0000 -3.9915
9696

9797
Total Charge on atom: Fe2 16.0000
98-
Total Magnetism on atom: Fe2 -3.9064
98+
Total Magnetism on atom: Fe2 -3.9915
9999

100100

‎tests/02_NAO_Gamma/003_NO_GO_AF_mag/result.ref‎

Lines changed: 4 additions & 4 deletions
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etotref -6439.723354042143
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etotperatomref -3219.8616770211
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Compare_mulliken_pass 0
4-
totaltimeref 8.70
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etotref -6241.136458873133
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etotperatomref -3120.5682294366
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Compare_mulliken_pass 1
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totaltimeref 1.77

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