vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 09 07
23:11:19
No title
0
Normal
Normal (blocked Davidson)
F
2
2
1
60
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.11000000 0.77000000 0.75000000 0.73000000 0.32000000
Auto
1
0.20000000
1
F
F
1
15.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
1500.00000000
0.06666667 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
0.00000000 0.00000000 0.10000000
0.30580446 0.50380255 0.55436086
0.47654165 0.49302500 0.57804895
0.38087910 0.47141890 0.69986263
0.40052664 0.51582464 0.43098763
0.54044361 0.72638847 0.68492104
0.19620346 0.69084034 0.65441630
0.57341523 0.23718101 0.35050078
0.56193690 0.14132862 0.55983313
0.19268306 0.29369144 0.63080984
0.19013521 0.36017364 0.39837132
0.23173802 0.37689739 0.52787191
0.56879651 0.25552947 0.48522782
0.53139268 0.62545995 0.59146970
0.26187906 0.65491678 0.55864982
0.63294909 0.45194263 0.68388600
0.37797951 0.54673766 0.77944201
0.37654619 0.37314772 0.74588937
0.40810455 0.61139646 0.37940619
0.40270291 0.43597846 0.35850442
0.48793082 0.79675599 0.66532699
0.60475502 0.77136483 0.67366218
0.52793945 0.68810523 0.78282462
0.22143976 0.68029685 0.75713365
0.17929476 0.79585987 0.63765501
0.13525865 0.63035962 0.64484134
0.62846434 0.29661832 0.31645022
0.51787042 0.28754310 0.30483990
0.57567324 0.14541828 0.29884200
0.50183630 0.15400824 0.61631314
0.61154073 0.14109213 0.63700043
0.56236329 0.04229133 0.52396548
0.22702061 0.30940715 0.72600003
0.19836485 0.18686264 0.60479451
0.12109387 0.31475126 0.64640977
0.19471365 0.25539898 0.36509686
0.22361032 0.42294953 0.32379739
0.11882337 0.38705878 0.40023503
0.61008466 0.40632731 0.58639829
0.69892347 0.28990753 0.57858143
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
37
38
39
2 3 3
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.33333333 0.00000000
0.00000000 0.00000000 0.33333333
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.33333333 0.00000000
0.00000000 0.00000000 0.33333333
0.50000000 0.33333333 0.00000000
0.50000000 0.00000000 0.33333333
0.00000000 0.33333333 0.33333333
0.00000000 -0.33333333 0.33333333
0.50000000 0.33333333 0.33333333
0.50000000 -0.33333333 0.33333333
0.05555556
0.05555556
0.11111111
0.11111111
0.11111111
0.11111111
0.11111111
0.11111111
0.11111111
0.11111111
No title
F
normal
400.00000000
644.87300000
0.00001000
38
10
86
-1
-1
92.00000000
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
2
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 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 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
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
-5
2
400.00000000
T
F
0.00000000
0.00000003
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
80
50
50
160
100
100
F
0
-1
0
2
0.00000000
-0.02000000
0
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
1
256
16.00000000
2
0.00001000
0
1.11000000 0.77000000 0.75000000 0.73000000 0.32000000
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
1
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 12.01100000 14.00100000 16.00000000 1.00000000
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
23.07692308
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
60
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
39
5
ion
element
atomtype
Si 1
Si 1
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
N 3
N 3
O 4
O 4
O 4
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
type
atomspertype
element
mass
valence
pseudopotential
2Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
8C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
2N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
3O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
24H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
15.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
1500.00000000
0.06666667 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
0.00000000 0.00000000 0.10000000
0.30580446 0.50380255 0.55436086
0.47654165 0.49302500 0.57804895
0.38087910 0.47141890 0.69986263
0.40052664 0.51582464 0.43098763
0.54044361 0.72638847 0.68492104
0.19620346 0.69084034 0.65441630
0.57341523 0.23718101 0.35050078
0.56193690 0.14132862 0.55983313
0.19268306 0.29369144 0.63080984
0.19013521 0.36017364 0.39837132
0.23173802 0.37689739 0.52787191
0.56879651 0.25552947 0.48522782
0.53139268 0.62545995 0.59146970
0.26187906 0.65491678 0.55864982
0.63294909 0.45194263 0.68388600
0.37797951 0.54673766 0.77944201
0.37654619 0.37314772 0.74588937
0.40810455 0.61139646 0.37940619
0.40270291 0.43597846 0.35850442
0.48793082 0.79675599 0.66532699
0.60475502 0.77136483 0.67366218
0.52793945 0.68810523 0.78282462
0.22143976 0.68029685 0.75713365
0.17929476 0.79585987 0.63765501
0.13525865 0.63035962 0.64484134
0.62846434 0.29661832 0.31645022
0.51787042 0.28754310 0.30483990
0.57567324 0.14541828 0.29884200
0.50183630 0.15400824 0.61631314
0.61154073 0.14109213 0.63700043
0.56236329 0.04229133 0.52396548
0.22702061 0.30940715 0.72600003
0.19836485 0.18686264 0.60479451
0.12109387 0.31475126 0.64640977
0.19471365 0.25539898 0.36509686
0.22361032 0.42294953 0.32379739
0.11882337 0.38705878 0.40023503
0.61008466 0.40632731 0.58639829
0.69892347 0.28990753 0.57858143
21.59967643
3414.18309570
-6037.32300473
276.44598625
2535.09324019
-2512.33111915
0.00008858
-575.42369888
3508.37606032
630.62032472
630.62023614
630.62029519
-35.55035720
-35.55363758
-35.55145066
-175.21509069
-175.22113161
-175.21710433
-180.53959548
-180.54545159
-180.54154752
-180.67015808
-180.67601616
-180.67211077
-85.34838189
-85.36440496
-85.35372291
-138.11817699
-138.12434408
-138.12023269
-153.52328447
-153.53198717
-153.52618537
-176.06195800
-176.08250425
-176.06880675
-176.86960430
-176.87785564
-176.87235475
-188.09020965
-188.08695879
-188.08912603