vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 08 28
20:29:35
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 0.77000000 0.32000000
Auto
1
0.20000000
1
F
F
1
12.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
1200.00000000
0.08333333 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
0.00000000 0.00000000 0.10000000
0.30539578 0.52664783 0.69611026
0.32533682 0.60483840 0.60354931
0.44176761 0.52400296 0.73827235
0.28479846 0.37673234 0.72706047
0.28043449 0.48355542 0.65398188
0.23204390 0.63255419 0.55870758
0.54065328 0.50520462 0.86483924
0.31725930 0.28517435 0.60176511
0.25027441 0.66330245 0.08545986
0.15029791 0.50808109 0.52094847
0.14799601 0.71402131 0.62385822
0.22778683 0.69608811 0.41977060
0.47842033 0.34272022 0.90531978
0.62563545 0.52267973 0.82709333
0.49910155 0.56150712 0.96314871
0.26186740 0.19709254 0.60521616
0.30670465 0.34106936 0.51027524
0.40480697 0.25546944 0.61689489
0.31810070 0.63354697 0.03278140
0.20752218 0.83551627 0.93042754
0.12977117 0.58700537 0.02760118
0.76100263 0.72227817 0.78176848
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
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
0.50000000 0.00000000 0.50000000
0.00000000 0.50000000 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
644.87300000
0.00001000
38
10
42
-1
-1
57.00000000
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 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
0.00000006
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
50
50
120
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 0.77000000 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 12.01100000 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
32.72727273
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
22
4
ion
element
atomtype
Si 1
O 2
O 2
O 2
O 2
C 3
C 3
C 3
C 3
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
type
atomspertype
element
mass
valence
pseudopotential
1Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
4O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
4C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
13H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
12.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
1200.00000000
0.08333333 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
0.00000000 0.00000000 0.10000000
0.30539578 0.52664783 0.69611026
0.32533682 0.60483840 0.60354931
0.44176761 0.52400296 0.73827235
0.28479846 0.37673234 0.72706047
0.28043449 0.48355542 0.65398188
0.23204390 0.63255419 0.55870758
0.54065328 0.50520462 0.86483924
0.31725930 0.28517435 0.60176511
0.25027441 0.66330245 0.08545986
0.15029791 0.50808109 0.52094847
0.14799601 0.71402131 0.62385822
0.22778683 0.69608811 0.41977060
0.47842033 0.34272022 0.90531978
0.62563545 0.52267973 0.82709333
0.49910155 0.56150712 0.96314871
0.26186740 0.19709254 0.60521616
0.30670465 0.34106936 0.51027524
0.40480697 0.25546944 0.61689489
0.31810070 0.63354697 0.03278140
0.20752218 0.83551627 0.93042754
0.12977117 0.58700537 0.02760118
0.76100263 0.72227817 0.78176848
10.20627656
2701.61758719
-4459.75784850
182.60054567
1936.15224937
-1928.14668463
0.01501989
-377.95042864
2582.84965050
647.58636740
647.57134751
647.58136077
151.79146213
151.79993659
151.79428695
14.80879752
14.84851016
14.82203506