vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 09 23
12:09:49
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.11000000 0.73000000 0.99000000 0.32000000
Auto
1
0.20000000
1
F
F
1
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
1000.00000000
0.10000000 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
0.00000000 0.00000000 0.10000000
0.39740526 0.70301749 0.49224793
0.45036934 0.55176312 0.49579399
0.23674135 0.72895458 0.61632001
0.55061342 0.82494045 0.55387510
0.34200519 0.75707817 0.30269383
0.38455476 0.31278477 0.54330313
0.34094867 0.26868533 0.55537184
1
2
3
4
5
6
7
2 2 2
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 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 0.50000000 0.00000000
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0.50000000 0.50000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.00000000 0.50000000
0.50000000 0.50000000 0.50000000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
No title
F
normal
400.00000000
605.39200000
0.00001000
38
10
21
-1
-1
33.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000 -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
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
0.00000012
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
50
50
50
100
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 0.73000000 0.99000000 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
3
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 16.00000000 35.45300000 1.00000000
0.00000000 0.00000000 0.00000000 0.00000000
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
85.71428571
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
7
4
ion
element
atomtype
Si 1
O 2
Cl 3
Cl 3
Cl 3
H 4
H 4
type
atomspertype
element
mass
valence
pseudopotential
1Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
1O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
3Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000
2H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
1000.00000000
0.10000000 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
0.00000000 0.00000000 0.10000000
0.39740526 0.70301749 0.49224793
0.45036934 0.55176312 0.49579399
0.23674135 0.72895458 0.61632001
0.55061342 0.82494045 0.55387510
0.34200519 0.75707817 0.30269383
0.38455476 0.31278477 0.54330313
0.34094867 0.26868533 0.55537184
T T T
F F F
T T T
T T T
T T T
T T T
T T T
-3.00000000 0.00000000 0.00010000 0.00010000
4.18972669
195.21475179
-1677.86600602
82.17489705
1414.76800333
-1399.33235127
-0.00603284
-156.24621450
1789.43710434
252.33387857
252.33991141
252.33588952
36.06438086
36.07280643
36.06718938
-27.28530286
-27.27100742
-27.28053771
-30.52915629
-30.51820612
-30.52550623
-30.56494537
-30.55401171
-30.56130082
-28.52598592
-28.44574981
-28.49924055
-27.20589318
-27.12365100
-27.17847912
-27.31181526
-27.23309577
-27.28557543