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maki49maki49
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Fix: explicitly set mag 1 for nspin-2+symmetry test cases (was autoset to 1 before)
1 parent ca2bc0c commit 60d9720

27 files changed

Lines changed: 30 additions & 30 deletions

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  • tests
    • 01_PW
      • 030_PW_15_CF_CS_S2_smallg
      • 034_PW_CF_CS_S2_smallg
      • 050_PW_CHG_mismatch
      • 055_PW_OW
      • 063_PW_CR
      • 078_PW_S2_elec_add
      • 079_PW_S2_elec_minus
      • 206_PW_SCAN_S2
    • 02_NAO_Gamma
    • 03_NAO_multik
    • 12_NAO_Gamma_GPU
      • 011_NO_Si2_DZP_NEQ_S2_GPU
      • 012_NO_Si2_DZP_S2_GPU
      • 015_NO_Si2_TZDP_NEQ_S2_GPU
      • 016_NO_Si2_TZDP_S2_GPU
    • 13_NAO_multik_GPU
      • 002_NO_KP_Si2_DZP_NEQ_S2_GPU
      • 003_NO_KP_Si2_TZDP_S2_GPU
    • libxc
      • Si_gammapoint_nspin2
      • Si_ksampling_nspin2

‎tests/01_PW/030_PW_15_CF_CS_S2_smallg/STRU‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -14,12 +14,12 @@ ATOMIC_POSITIONS
1414
Direct //Cartesian or Direct coordinate.
1515

1616
H // element type
17-
0 // magnetism
17+
1 // magnetism
1818
2 // number of atoms
1919
0.57155 0.05539 0.000 1 1 1
2020
0.42845 0.05539 0.000 1 1 1
2121

2222
O // Element type
23-
0 // magnetism
23+
1 // magnetism
2424
1 //number of atoms
2525
0.500 0.000 0.000 1 1 1

‎tests/01_PW/034_PW_CF_CS_S2_smallg/STRU‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -15,12 +15,12 @@ ATOMIC_POSITIONS
1515
Direct //Cartesian or Direct coordinate.
1616

1717
H // element type
18-
0 // magnetism
18+
1 // magnetism
1919
2 // number of atoms
2020
0.57155 0.05539 0.000 1 1 1
2121
0.42845 0.05539 0.000 1 1 1
2222

2323
O // Element type
24-
0 // magnetism
24+
1 // magnetism
2525
1 //number of atoms
2626
0.500 0.000 0.000 1 1 1

‎tests/01_PW/050_PW_CHG_mismatch/STRU‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -13,7 +13,7 @@ ATOMIC_POSITIONS
1313
Direct
1414

1515
Si // Element type
16-
0.0 // magnetism
16+
1 // magnetism
1717
2
1818
0.00 0.00 0.00 1 1 1
1919
0.25 0.25 0.25 1 1 1

‎tests/01_PW/055_PW_OW/STRU‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -13,7 +13,7 @@ ATOMIC_POSITIONS
1313
Direct
1414

1515
Si // Element type
16-
0.0 // magnetism
16+
1 // magnetism
1717
2
1818
0.00 0.00 0.00 1 1 1
1919
0.25 0.25 0.25 1 1 1

‎tests/01_PW/063_PW_CR/STRU‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -12,7 +12,7 @@ LATTICE_VECTORS
1212
ATOMIC_POSITIONS
1313
Cartesian #Cartesian(Unit is LATTICE_CONSTANT)
1414
Si #Name of element
15-
0.0 #Magnetic for this element.
15+
1 #Magnetic for this element.
1616
2 #Number of atoms
1717
0.00 0.00 0.00 0 0 0 #x,y,z, move_x, move_y, move_z
1818
0.25 0.25 0.25 0 0 0

‎tests/01_PW/078_PW_S2_elec_add/STRU‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -13,7 +13,7 @@ ATOMIC_POSITIONS
1313
Direct
1414

1515
Si // Element type
16-
0.0 // magnetism
16+
1 // magnetism
1717
2
1818
0.00 0.00 0.00 1 1 1
1919
0.20 0.25 0.25 1 1 1

‎tests/01_PW/079_PW_S2_elec_minus/STRU‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -13,6 +13,6 @@ ATOMIC_POSITIONS
1313
Direct
1414

1515
Al // Element type
16-
0.0 // magnetism
16+
1 // magnetism
1717
1
1818
0.00 0.00 0.00 1 1 1

‎tests/01_PW/206_PW_SCAN_S2/STRU‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -13,7 +13,7 @@ ATOMIC_POSITIONS
1313
Direct
1414

1515
Si // Element type
16-
0.0 // magnetism
16+
1 // magnetism
1717
2
1818
0.00 0.00 0.00 1 1 1
1919
0.3 0.25 0.25 1 1 1

‎tests/02_NAO_Gamma/013_NO_GO_MD_OW2/STRU‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -16,7 +16,7 @@ ATOMIC_POSITIONS
1616
Cartesian
1717

1818
Si #label
19-
0 #magnetism
19+
1 #magnetism
2020
2 #number of atoms
2121
0 0 0 m 1 1 1 v 0.000135711648533 3.02182240507e-05 -8.2024241958e-05
2222
0.25 0.25 0.25 m 1 1 1 v -0.000135711648533 -3.02182240507e-05 8.2024241958e-05

‎tests/02_NAO_Gamma/get_wf_spin2/STRU‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -13,7 +13,7 @@ LATTICE_CONSTANT
1313
ATOMIC_POSITIONS
1414
Cartesian #Cartesian(Unit is LATTICE_CONSTANT)
1515
H #Name of element
16-
0.0 #Magnetic for this element.
16+
1 #Magnetic for this element.
1717
2 #Number of atoms
1818
0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z
1919
0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z

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