vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2026 03 26
23:33:25
0
Normal
Normal (blocked Davidson)
F
2
2
1
200
2
2
0.00001000
-0.02000000
800
2
1
400.00000000
0.73000000 1.11000000 0.32000000 0.77000000
1.00000000
Auto
1
0.20000000
1
F
F
1
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
1728.00000000
0.08333333 0.00000000 0.00000000
0.00000000 0.08333333 0.00000000
0.00000000 0.00000000 0.08333333
0.50815505 0.33370175 0.50197699
0.56370933 0.52515632 0.60368496
0.70544167 0.36257116 0.61129258
0.50620236 0.33656152 0.71689023
0.51913125 0.66578936 0.76365730
0.69103771 0.70813540 0.61886716
0.48235176 0.73005084 0.55577387
0.57069769 0.39000149 0.60930096
0.56528721 0.65680562 0.63533561
0.21465992 0.32838216 0.71924566
0.83969779 0.25642579 0.61662737
0.71669754 0.20293513 0.68231680
0.72590424 0.20745665 0.53337124
0.51392091 0.45546710 0.84460606
0.47542264 0.31654269 0.88373780
0.61762085 0.34777765 0.85146273
0.43335890 0.81733911 0.77322761
0.46897066 0.75202273 0.90272871
0.57438014 0.82101865 0.82276694
0.79821452 0.65963017 0.74807346
0.79379960 0.56693513 0.63087880
0.86189139 0.69951435 0.61927823
0.49093698 0.68289420 0.38809399
0.44202298 0.82076841 0.41641357
0.58750695 0.78936112 0.42940648
0.58043503 0.41441319 0.36396693
0.46602104 0.32269070 0.33686980
0.44108864 0.45630184 0.39805011
0.74838401 0.25140574 0.61089033
0.53019514 0.36629093 0.82979954
0.49813466 0.76993612 0.81777158
0.79100229 0.65507471 0.65653535
0.50254306 0.75675729 0.44156312
0.49907162 0.38507249 0.39519718
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
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
0.00000000 0.00000000 0.50000000
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
unknown system
F
normal
400.00000000
644.87300000
0.00001000
38
11
68
-1
-1
93.00000000
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
2
F
0.02941176 0.02941176 0.02941176 0.02941176 0.02941176 0.02941176 0.02941176 0.02941176 0.02941176 0.02941176 0.02941176 0.02941176 0.02941176 0.02941176 0.02941176 0.02941176 0.02941176 0.02941176 0.02941176 0.02941176
0.02941176 0.02941176 0.02941176 0.02941176 0.02941176 0.02941176 0.02941176 0.02941176 0.02941176 0.02941176 0.02941176 0.02941176 0.02941176 0.02941176
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
0.00000004
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
60
60
60
120
120
120
F
800
2
0
2
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
800
256
16.00000000
2
0.00001000
0
0.73000000 1.11000000 0.32000000 0.77000000
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
16.00000000 28.08500000 1.00000000 12.01100000
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
30.49411765
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
34
4
ion
element
atomtype
O 1
O 1
O 1
O 1
O 1
O 1
O 1
Si 2
Si 2
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
C 4
C 4
C 4
C 4
C 4
C 4
type
atomspertype
element
mass
valence
pseudopotential
7O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
2Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
19H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
6C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
1728.00000000
0.08333333 0.00000000 0.00000000
0.00000000 0.08333333 0.00000000
0.00000000 0.00000000 0.08333333
0.50815505 0.33370175 0.50197699
0.56370933 0.52515632 0.60368496
0.70544167 0.36257116 0.61129258
0.50620236 0.33656152 0.71689023
0.51913125 0.66578936 0.76365730
0.69103771 0.70813540 0.61886716
0.48235176 0.73005084 0.55577387
0.57069769 0.39000149 0.60930096
0.56528721 0.65680562 0.63533561
0.21465992 0.32838216 0.71924566
0.83969779 0.25642579 0.61662737
0.71669754 0.20293513 0.68231680
0.72590424 0.20745665 0.53337124
0.51392091 0.45546710 0.84460606
0.47542264 0.31654269 0.88373780
0.61762085 0.34777765 0.85146273
0.43335890 0.81733911 0.77322761
0.46897066 0.75202273 0.90272871
0.57438014 0.82101865 0.82276694
0.79821452 0.65963017 0.74807346
0.79379960 0.56693513 0.63087880
0.86189139 0.69951435 0.61927823
0.49093698 0.68289420 0.38809399
0.44202298 0.82076841 0.41641357
0.58750695 0.78936112 0.42940648
0.58043503 0.41441319 0.36396693
0.46602104 0.32269070 0.33686980
0.44108864 0.45630184 0.39805011
0.74838401 0.25140574 0.61089033
0.53019514 0.36629093 0.82979954
0.49813466 0.76993612 0.81777158
0.79100229 0.65507471 0.65653535
0.50254306 0.75675729 0.44156312
0.49907162 0.38507249 0.39519718
18.75351210
4168.30776168
-7550.57669020
298.84651721
3293.76632552
-3274.75547156
0.00116212
-595.15887031
4351.83122857
711.01547514
711.01431302
711.01508776
-2.80522132
-2.81296388
-2.80780218
-196.00714349
-196.02864615
-196.01431104
-204.86630595
-204.88845951
-204.87369047
-205.03402135
-205.05618658
-205.04140976
-184.48031897
-184.50035581
-184.48699792
-186.46775926
-186.48808077
-186.47453310
-185.33583626
-185.37287014
-185.34818089
-186.69885850
-186.72937413
-186.70903037
-186.46594282
-186.49658607
-186.47615724
-186.52495789
-186.55613958
-186.53535179
-186.68234889
-186.71409503
-186.69293094
-186.74241011
-186.77563782
-186.75348601