vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 04 18
22:20:02
response tensor Si25BC7N8O31H31 B(N-C-Si)(NH)2, from job 1773
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
2
0.00000010
-0.02000000
800
3
1
400.00000000
0.82000000
Auto
-5
1
F
F
1
2.45399790 1.41681635 4.18852919
-2.45399790 1.41681635 4.18852919
0.00000000 -2.83363270 4.18852919
87.37768686
0.20374916 0.11763463 0.07958243
-0.20374916 0.11763463 0.07958243
0.00000000 -0.23526926 0.07958243
0.01040000 0.65730000 0.01040000
0.01040000 0.01040000 0.65730000
0.65730000 0.01040000 0.01040000
0.98960000 0.34270000 0.98960000
0.98960000 0.98960000 0.34270000
0.34270000 0.98960000 0.98960000
0.22059999 0.63229999 0.22059999
0.22059999 0.22059999 0.63229999
0.63229999 0.22059999 0.22059999
0.77940001 0.36770001 0.77940001
0.77940001 0.77940001 0.36770001
0.36770001 0.77940001 0.77940001
1
2
3
4
5
6
7
8
9
10
11
12
8 8 8
0.00000000 0.00000000 0.00000000
0.12500000 -0.00000000 0.00000000
-0.00000000 0.12500000 0.00000000
0.00000000 0.00000000 0.12500000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.12500000 -0.00000000 0.00000000
0.25000000 -0.00000000 0.00000000
0.37500000 -0.00000000 -0.00000000
0.50000000 -0.00000000 0.00000000
0.12500000 0.12500000 0.00000000
0.25000000 0.12500000 -0.00000000
0.37500000 0.12500000 0.00000000
0.50000000 0.12500000 -0.00000000
-0.37500000 0.12500000 0.00000000
-0.25000000 0.12500000 0.00000000
-0.12500000 0.12500000 0.00000000
0.25000000 0.25000000 0.00000000
0.37500000 0.25000000 -0.00000000
0.50000000 0.25000000 -0.00000000
-0.37500000 0.25000000 0.00000000
-0.25000000 0.25000000 0.00000000
0.37500000 0.37500000 -0.00000000
0.50000000 0.37500000 -0.00000000
-0.37500000 0.37500000 0.00000000
0.50000000 0.50000000 0.00000000
0.12500000 0.12500000 0.12500000
0.25000000 0.12500000 0.12500000
0.37500000 0.12500000 0.12500000
0.50000000 0.12500000 0.12500000
-0.37500000 0.12500000 0.12500000
-0.25000000 0.12500000 0.12500000
-0.12500000 0.12500000 0.12500000
0.25000000 0.25000000 0.12500000
0.37500000 0.25000000 0.12500000
0.50000000 0.25000000 0.12500000
-0.37500000 0.25000000 0.12500000
-0.25000000 0.25000000 0.12500000
-0.12500000 0.25000000 0.12500000
0.37500000 0.37500000 0.12500000
0.50000000 0.37500000 0.12500000
-0.37500000 0.37500000 0.12500000
-0.25000000 0.37500000 0.12500000
-0.12500000 0.37500000 0.12500000
0.50000000 0.50000000 0.12500000
-0.37500000 0.50000000 0.12500000
-0.25000000 0.50000000 0.12500000
-0.12500000 0.50000000 0.12500000
-0.37500000 -0.37500000 0.12500000
-0.25000000 -0.37500000 0.12500000
-0.25000000 -0.25000000 0.12500000
0.25000000 0.25000000 0.25000000
0.37500000 0.25000000 0.25000000
0.50000000 0.25000000 0.25000000
-0.37500000 0.25000000 0.25000000
-0.25000000 0.25000000 0.25000000
0.37500000 0.37500000 0.25000000
0.50000000 0.37500000 0.25000000
-0.37500000 0.37500000 0.25000000
-0.25000000 0.37500000 0.25000000
0.50000000 0.50000000 0.25000000
-0.37500000 0.50000000 0.25000000
-0.25000000 0.50000000 0.25000000
-0.37500000 -0.37500000 0.25000000
0.37500000 0.37500000 0.37500000
0.50000000 0.37500000 0.37500000
-0.37500000 0.37500000 0.37500000
0.50000000 0.50000000 0.37500000
-0.37500000 0.50000000 0.37500000
0.50000000 0.50000000 0.50000000
0.00195312
0.01171875
0.01171875
0.01171875
0.00585938
0.01171875
0.02343750
0.02343750
0.02343750
0.02343750
0.02343750
0.01171875
0.01171875
0.02343750
0.02343750
0.02343750
0.01171875
0.01171875
0.02343750
0.01171875
0.00585938
0.00390625
0.01171875
0.01171875
0.01171875
0.01171875
0.01171875
0.01171875
0.01171875
0.02343750
0.02343750
0.02343750
0.02343750
0.02343750
0.01171875
0.02343750
0.02343750
0.02343750
0.02343750
0.01171875
0.02343750
0.02343750
0.01171875
0.01171875
0.02343750
0.01171875
0.00390625
0.01171875
0.01171875
0.01171875
0.01171875
0.01171875
0.02343750
0.02343750
0.02343750
0.01171875
0.02343750
0.01171875
0.01171875
0.00390625
0.01171875
0.01171875
0.01171875
0.01171875
0.00195312
12 1 2 6 22
12 2 6 7 23
12 2 3 7 23
12 2 6 22 23
12 3 7 8 24
12 3 4 8 24
12 3 7 23 24
12 4 8 9 25
12 4 5 9 25
12 4 8 24 25
12 5 9 10 26
12 4 5 10 26
12 5 9 25 26
12 4 10 11 27
12 3 4 11 27
12 4 10 26 27
12 3 11 12 28
12 2 3 12 28
12 3 11 27 28
12 2 2 6 12
12 1 2 2 6
12 2 6 12 28
12 6 7 13 29
12 6 7 23 29
12 6 22 23 29
12 7 13 14 30
12 7 8 14 30
12 7 8 24 30
12 7 13 29 30
12 7 23 29 30
12 7 23 24 30
12 8 14 15 31
12 8 9 15 31
12 8 9 25 31
12 8 14 30 31
12 8 24 30 31
12 8 24 25 31
12 9 15 16 32
12 9 10 16 32
12 9 10 26 32
12 9 15 31 32
12 9 25 31 32
12 9 25 26 32
12 10 16 17 33
12 10 11 17 33
12 10 11 27 33
12 10 16 32 33
12 10 26 32 33
12 10 26 27 33
12 11 11 17 34
12 11 11 12 34
12 11 12 28 34
12 11 17 33 34
12 11 27 33 34
12 11 27 28 34
12 3 7 11 12
12 2 3 7 12
12 2 6 7 12
12 7 11 12 34
12 7 12 28 34
12 6 7 12 28
12 13 14 18 35
12 13 14 30 35
12 13 29 30 35
12 14 18 19 36
12 14 15 19 36
12 14 15 31 36
12 14 18 35 36
12 14 30 35 36
12 14 30 31 36
12 15 19 20 37
12 15 16 20 37
12 15 16 32 37
12 15 19 36 37
12 15 31 36 37
12 15 31 32 37
12 16 16 20 38
12 16 16 17 38
12 16 17 33 38
12 16 20 37 38
12 16 32 37 38
12 16 32 33 38
12 10 16 17 39
12 10 11 17 39
12 11 17 34 39
12 16 17 38 39
12 17 33 38 39
12 17 33 34 39
12 4 8 10 11
12 3 4 8 11
12 3 7 8 11
12 8 10 11 39
12 8 11 34 39
12 7 8 11 34
12 18 19 21 40
12 18 19 36 40
12 18 35 36 40
12 19 19 21 41
12 19 19 20 41
12 19 20 37 41
12 19 21 40 41
12 19 36 40 41
12 19 36 37 41
12 15 19 20 42
12 15 16 20 42
12 16 20 38 42
12 19 20 41 42
12 20 37 41 42
12 20 37 38 42
12 9 15 16 43
12 9 10 16 43
12 10 16 39 43
12 15 16 42 43
12 16 38 42 43
12 16 38 39 43
12 5 9 9 10
12 4 5 9 10
12 4 8 9 10
12 9 9 10 43
12 9 10 39 43
12 8 9 10 39
12 18 19 21 44
12 19 21 41 44
12 21 40 41 44
12 14 18 19 45
12 14 15 19 45
12 15 19 42 45
12 18 19 44 45
12 19 41 44 45
12 19 41 42 45
12 8 14 15 39
12 8 9 15 39
12 9 15 39 43
12 14 15 39 45
12 15 39 42 45
12 15 39 42 43
12 13 14 18 46
12 14 18 45 46
12 18 44 45 46
12 7 13 14 34
12 7 8 14 34
12 8 14 34 39
12 13 14 34 46
12 14 34 45 46
12 14 34 39 45
12 6 7 13 28
12 7 13 28 34
12 13 28 34 46
12 22 23 29 47
12 23 29 30 48
12 23 24 30 48
12 23 29 47 48
12 24 30 31 49
12 24 25 31 49
12 24 30 48 49
12 25 31 32 50
12 25 26 32 50
12 25 31 49 50
12 26 32 33 51
12 26 27 33 51
12 26 32 50 51
12 27 33 34 46
12 27 28 34 46
12 27 33 46 51
12 29 30 35 52
12 29 30 48 52
12 29 47 48 52
12 30 35 36 53
12 30 31 36 53
12 30 31 49 53
12 30 35 52 53
12 30 48 52 53
12 30 48 49 53
12 31 36 37 54
12 31 32 37 54
12 31 32 50 54
12 31 36 53 54
12 31 49 53 54
12 31 49 50 54
12 32 37 38 55
12 32 33 38 55
12 32 33 51 55
12 32 37 54 55
12 32 50 54 55
12 32 50 51 55
12 33 38 39 45
12 33 34 39 45
12 33 34 45 46
12 33 38 45 55
12 33 45 51 55
12 33 45 46 51
12 35 36 40 56
12 35 36 53 56
12 35 52 53 56
12 36 40 41 57
12 36 37 41 57
12 36 37 54 57
12 36 40 56 57
12 36 53 56 57
12 36 53 54 57
12 37 41 42 58
12 37 38 42 58
12 37 38 55 58
12 37 41 57 58
12 37 54 57 58
12 37 54 55 58
12 38 42 42 43
12 38 39 42 43
12 38 39 42 45
12 38 42 42 58
12 38 42 55 58
12 38 42 45 55
12 40 41 44 59
12 40 41 57 59
12 40 56 57 59
12 41 44 45 55
12 41 42 45 55
12 41 42 55 58
12 41 44 55 59
12 41 55 57 59
12 41 55 57 58
12 44 45 46 51
12 44 45 51 55
12 44 51 55 59
12 47 48 52 60
12 48 52 53 61
12 48 49 53 61
12 48 52 60 61
12 49 53 54 62
12 49 50 54 62
12 49 53 61 62
12 50 54 55 59
12 50 51 55 59
12 50 54 59 62
12 52 53 56 63
12 52 53 61 63
12 52 60 61 63
12 53 56 57 64
12 53 54 57 64
12 53 54 62 64
12 53 56 63 64
12 53 61 63 64
12 53 61 62 64
12 54 57 57 58
12 54 55 57 58
12 54 55 57 59
12 54 57 57 64
12 54 57 62 64
12 54 57 59 62
12 56 57 59 62
12 56 57 62 64
12 56 62 63 64
12 60 61 63 65
12 61 63 63 64
12 61 62 63 64
12 61 63 63 65
0.00032552
response tensor Si25BC7N8O31H31 B(N-C-Si
F
normal
400.00000000
535.51400000
0.00000010
38
11
28
-1
-1
36.00000000
0
0
0
0
0.00000000
-5
0.20000000
0.50000000
T
T
T
-0.00050000
-100
2
F
0
2
1
1
F
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
200
-5
2
400.00000000
T
F
0.00100000
0.00000000
0.30000000
4
0.40000000
0.40000000
1.00000000
0.10000000
1.60000000
1.00000000
4
F
-45
100.00000000
1
1
5
F
F
0
1.00000000
-100.00000000 -100.00000000 -100.00000000
0.00000000
28
28
28
56
56
56
F
800
2
0
3
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
800
256
16.00000000
2
0.00001000
0
0.82000000
301
10.00000000
-10.00000000
0.00000000
1
F
F
F
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4
4
-1
T
F
F
F
F
F
3
-1
F
10.81100000
0.00000000
1.00000000
T
T
F
0
F
0
--
1
F
F
F
F
F
F
-1.00000000
0
0
0.00000000
0.00000000
0.00000000
1.00000000
1.00000000
1.00000000
1.00000000
1
1
1
F
F
F
0
0
F
0.00000000
0.00000000
0
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
4.36888434
1.00000000
F
F
F
F
0
0.10000000
-1.00000000
0.00200000
-0.10000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
F
0.00000000 0.00000000 0.00000000
T
F
F
F
T
0
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-2.00000000
-2.00000000
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
200
1
3
4
0
-30.00000000
-30.00000000
-200.00000000
0
-0.10000000
F
F
F
F
F
F
F
1
1
1
2800
0
-1
-1
0.80000001
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
F
12
1
ion
element
atomtype
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
type
atomspertype
element
mass
valence
pseudopotential
12B 10.81100000 3.00000000 PAW_PBE B 06Sep2000
2.45399790 1.41681635 4.18852919
-2.45399790 1.41681635 4.18852919
0.00000000 -2.83363270 4.18852919
87.37768686
0.20374916 0.11763463 0.07958243
-0.20374916 0.11763463 0.07958243
0.00000000 -0.23526926 0.07958243
0.01040000 0.65730000 0.01040000
0.01040000 0.01040000 0.65730000
0.65730000 0.01040000 0.01040000
0.98960000 0.34270000 0.98960000
0.98960000 0.98960000 0.34270000
0.34270000 0.98960000 0.98960000
0.22059999 0.63229999 0.22059999
0.22059999 0.22059999 0.63229999
0.63229999 0.22059999 0.22059999
0.77940001 0.36770001 0.77940001
0.77940001 0.77940001 0.36770001
0.36770001 0.77940001 0.77940001
113.37555759
-1006.23762608
-81.66703007
87.23302319
521.99838607
-511.73454670
0.00000000
78.16815619
854.01958629
55.15550649
55.15550649
55.15550649