vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 09 01
21:08:29
No title
0
Normal
Normal (blocked Davidson)
F
2
2
1
200
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.11000000 0.32000000 0.73000000
Auto
1
0.20000000
1
F
F
1
7.66310000 0.00000000 0.00000000
0.00000000 19.66310000 0.00000000
0.00000000 0.00000000 10.83726000
1632.96160543
0.13049549 0.00000000 0.00000000
0.00000000 0.05085668 0.00000000
0.00000000 0.00000000 0.09227425
0.92273421 0.52759972 0.10507386
0.85647413 0.23491119 0.42978641
0.13463050 0.45043744 0.19615216
0.09827260 0.28733462 0.33715376
0.82301419 0.33200265 0.02709674
0.95726020 0.42210807 0.51786175
0.08539058 0.33499906 0.13869878
0.19836330 0.40610408 0.38880534
0.83200676 0.54704022 0.52477659
0.77535690 0.24434411 0.88138530
0.06066387 0.51019527 0.65343175
0.02109137 0.20704516 0.76205796
0.90401465 0.31159895 0.59601318
0.86454648 0.44255506 0.95280179
0.14445103 0.32462569 0.73646971
0.10116187 0.43489490 0.81992852
0.41527887 0.47157699 0.11997488
0.37258859 0.28064357 0.42411600
0.68815285 0.47676729 0.20429978
0.64514111 0.31422151 0.34580152
0.33133316 0.32126569 0.01432734
0.43522750 0.43635646 0.51952162
0.57078135 0.35134849 0.14554185
0.69384176 0.43045337 0.40275145
0.30941310 0.54961176 0.54147460
0.27790896 0.23470526 0.86909516
0.59600971 0.52094515 0.65526277
0.53872937 0.20935376 0.75587385
0.39941460 0.32785139 0.61994739
0.36910055 0.42937778 0.92245424
0.66777872 0.32715624 0.72749401
0.62771816 0.43872730 0.81409787
0.64847555 0.68960903 0.62738186
0.63820718 0.69684554 0.56283044
0.45092649 0.58405934 0.65215197
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
2 1 2
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 0.50000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.00000000 0.50000000
0.50000000 0.00000000 0.50000000
0.25000000
0.25000000
0.25000000
0.25000000
No title
F
normal
400.00000000
605.39200000
0.00001000
38
10
105
-1
-1
136.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
200
-5
2
400.00000000
T
F
0.00000000
0.00000002
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
40
96
54
80
192
108
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 0.32000000 0.73000000
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
3
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 1.00000000 16.00000000
0.00000000 0.00000000 0.00000000
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
27.99362752
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
35
3
ion
element
atomtype
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
H 2
H 2
O 3
type
atomspertype
element
mass
valence
pseudopotential
32Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
2H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
1O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
7.66310000 0.00000000 0.00000000
0.00000000 19.66310000 0.00000000
0.00000000 0.00000000 10.83726000
1632.96160543
0.13049549 0.00000000 0.00000000
0.00000000 0.05085668 0.00000000
0.00000000 0.00000000 0.09227425
0.92273421 0.52759972 0.10507386
0.85647413 0.23491119 0.42978641
0.13463050 0.45043744 0.19615216
0.09827260 0.28733462 0.33715376
0.82301419 0.33200265 0.02709674
0.95726020 0.42210807 0.51786175
0.08539058 0.33499906 0.13869878
0.19836330 0.40610408 0.38880534
0.83200676 0.54704022 0.52477659
0.77535690 0.24434411 0.88138530
0.06066387 0.51019527 0.65343175
0.02109137 0.20704516 0.76205796
0.90401465 0.31159895 0.59601318
0.86454648 0.44255506 0.95280179
0.14445103 0.32462569 0.73646971
0.10116187 0.43489490 0.81992852
0.41527887 0.47157699 0.11997488
0.37258859 0.28064357 0.42411600
0.68815285 0.47676729 0.20429978
0.64514111 0.31422151 0.34580152
0.33133316 0.32126569 0.01432734
0.43522750 0.43635646 0.51952162
0.57078135 0.35134849 0.14554185
0.69384176 0.43045337 0.40275145
0.30941310 0.54961176 0.54147460
0.27790896 0.23470526 0.86909516
0.59600971 0.52094515 0.65526277
0.53872937 0.20935376 0.75587385
0.39941460 0.32785139 0.61994739
0.36910055 0.42937778 0.92245424
0.66777872 0.32715624 0.72749401
0.62771816 0.43872730 0.81409787
0.64847555 0.68960903 0.62738186
0.63820718 0.69684554 0.56283044
0.45092649 0.58405934 0.65215197
24.76344702
9022.53930531
-12302.62548753
-264.04465487
3167.08814863
-2605.71786812
-0.00474492
-197.23421549
3755.32434067
600.08827071
600.09301563
600.08985235
-88.52429042
-88.52308034
-88.52388706
-162.03598830
-162.01939484
-162.03045715
-165.16891804
-165.15246842
-165.16343483
-165.32296535
-165.30652122
-165.31748397
-18249.89341884
-18249.90621503
-18249.89768424
-102.92800791
-102.93581330
-102.93060971