vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 08 17
01:02:31
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
95
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
0.75000000 0.32000000 0.77000000 1.11000000 0.73000000
Auto
1
0.20000000
1
F
F
1
20.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
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4500.00000000
0.05000000 0.00000000 0.00000000
0.00000000 0.06666667 0.00000000
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0.78872656 0.40249765 0.59007482
0.80755805 0.42923963 0.65012071
0.82943853 0.41204094 0.54652008
0.14419569 0.51943784 0.36430594
0.19708887 0.61574967 0.37162141
0.21544607 0.52975561 0.29303517
0.10290742 0.55497147 0.65700393
0.14440115 0.64336769 0.59950544
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0.41360978 0.43676522 0.29393077
0.41130125 0.34597361 0.37122255
0.33882929 0.41520249 0.35632638
0.51834538 0.27366904 0.57292052
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0.31694103 0.45010272 0.64134331
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0.41805506 0.47495454 0.42505545
0.44322469 0.36421457 0.56636530
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
1 1 1
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1.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
1.00000000
No title
F
normal
400.00000000
644.87300000
0.00001000
38
10
62
-1
-1
87.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000 -0.00050000 -0.00050000
-100
2
F
0
2
1
1
F
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-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
95
-5
2
400.00000000
T
F
0.00000000
0.00000004
0.30000000
4
0.40000000
0.40000000
1.00000000
0.10000000
1.60000000
1.00000000
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F
-45
100.00000000
1
1
5
F
F
0
1.00000000
-100.00000000 -100.00000000 -100.00000000
0.00000000
98
80
80
196
160
160
F
0
-1
0
2
0.00000000
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0
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
1
256
16.00000000
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0.00001000
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301
10.00000000
-10.00000000
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1
F
F
F
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2
4
-1
T
F
F
F
F
F
3
-1
F
14.00100000 1.00000000 12.01100000 28.08500000 16.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 1.00000000 1.00000000 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
75.00000000
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
95
1
3
4
0
-30.00000000
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-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
36
5
ion
element
atomtype
N 1
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
C 3
C 3
C 3
C 3
C 3
C 3
C 3
Si 4
Si 4
O 5
O 5
O 5
O 5
type
atomspertype
element
mass
valence
pseudopotential
1N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
22H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
7C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
2Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
4O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
20.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
4500.00000000
0.05000000 0.00000000 0.00000000
0.00000000 0.06666667 0.00000000
0.00000000 0.00000000 0.06666667
0.78872656 0.40249765 0.59007482
0.80755805 0.42923963 0.65012071
0.82943853 0.41204094 0.54652008
0.14419569 0.51943784 0.36430594
0.19708887 0.61574967 0.37162141
0.21544607 0.52975561 0.29303517
0.10290742 0.55497147 0.65700393
0.14440115 0.64336769 0.59950544
0.09920848 0.56028864 0.53815049
0.41360978 0.43676522 0.29393077
0.41130125 0.34597361 0.37122255
0.33882929 0.41520249 0.35632638
0.51834538 0.27366904 0.57292052
0.52536733 0.35028315 0.48232126
0.54666216 0.38594132 0.58987160
0.24068813 0.69455627 0.50497722
0.29678839 0.67026265 0.59310376
0.32338902 0.65952600 0.48031468
0.43454670 0.61997161 0.55862503
0.44297535 0.55774046 0.65918619
0.50619572 0.55222158 0.57585304
0.31694103 0.45010272 0.64134331
0.30126122 0.38151858 0.54825567
0.31829786 0.44878992 0.56773497
0.19648233 0.54287803 0.36074228
0.13159402 0.57177741 0.59670094
0.39401042 0.41474796 0.35877264
0.51468379 0.34593650 0.55517757
0.28101283 0.64925687 0.52598845
0.45188087 0.55649210 0.58680373
0.40798242 0.45991974 0.53427039
0.25459426 0.52922258 0.52640080
0.23713819 0.49630255 0.42304899
0.18942773 0.51675031 0.59425813
0.41805506 0.47495454 0.42505545
0.44322469 0.36421457 0.56636530
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