vasp
6.3.1
04May22 (build Jun 24 2022 14:24:36) complex parallel
Lin64
2022 11 22
14:30:44
1
0
Accurate
Fast (Davidson and RMM-DIIS)
T
2
2
1
100
2
-1
0.00001000
-0.01000000
0
2
0
1
400.00000000
1.30000000 1.02000000 0.32000000 0.73000000
F
1
0.05000000
1
F
F
F
PE
1
12
11.08690000 0.00000000 0.00000000
5.54345000 9.60153705 0.00000000
0.00000000 0.00000000 26.05240100
2773.31146269
0.09019654 -0.05207500 0.00000000
0.00000000 0.10414999 0.00000000
0.00000000 0.00000000 0.03838418
0.66667000 0.66667000 0.00000000
0.41667000 0.91667000 0.00000000
0.41667000 0.66667000 0.00000000
0.16667000 0.91667000 0.00000000
0.91667000 0.41667000 0.00000000
0.91667000 0.16667000 0.00000000
0.66667000 0.41667000 0.00000000
0.16667000 0.16667000 0.00000000
0.91667000 0.91667000 0.00000000
0.91667000 0.66667000 0.00000000
0.66667000 0.91667000 0.00000000
0.16667000 0.66667000 0.00000000
0.66667000 0.16667000 0.00000000
0.41667000 0.41667000 0.00000000
0.41667000 0.16667000 0.00000000
0.16667000 0.41667000 0.00000000
0.75000000 0.75000000 0.08686500
0.75000000 0.50000000 0.08686500
0.50000000 0.75000000 0.08686500
0.00000000 0.50000000 0.08686500
0.50000000 0.00000000 0.08686500
0.25000000 0.25000000 0.08686500
0.25000000 0.00000000 0.08686500
0.00000000 0.25000000 0.08686500
0.50000000 0.50000000 0.08686500
0.25000000 0.75000000 0.08686500
0.25000000 0.50000000 0.08686500
0.00000000 0.75000000 0.08686500
0.75000000 0.25000000 0.08686500
0.75000000 0.00000000 0.08686500
0.50000000 0.25000000 0.08686500
0.00000000 0.00000000 0.08686500
0.33387000 0.33320000 0.17421800
0.08322000 0.58279000 0.17358900
0.08350000 0.33250000 0.17340400
0.83335000 0.58261000 0.17355400
0.58347000 0.08253000 0.17363400
0.58313000 0.83283000 0.17357200
0.33313000 0.08291000 0.17342100
0.83344000 0.83274000 0.17354500
0.58335000 0.58280000 0.17359800
0.58296000 0.33286000 0.17395200
0.33369000 0.58216000 0.17403200
0.83353000 0.33238000 0.17335000
0.33301000 0.83281000 0.17337700
0.08336000 0.08270000 0.17372200
0.08340000 0.83291000 0.17340400
0.83353000 0.08280000 0.17340400
0.41570000 0.41461000 0.26301200
0.41681000 0.16333000 0.26184400
0.16479000 0.41543000 0.26178200
0.66795000 0.16378000 0.26182600
0.16519000 0.66666000 0.26168500
0.91667000 0.91542000 0.26193300
0.91619000 0.66555000 0.26198600
0.66697000 0.91482000 0.26201200
0.16650000 0.16515000 0.26201200
0.91658000 0.41524000 0.26190600
0.91666000 0.16529000 0.26203900
0.66798000 0.41556000 0.26165800
0.41663000 0.91511000 0.26193300
0.41688000 0.66663000 0.26191500
0.16669000 0.91538000 0.26202100
0.66672000 0.66536000 0.26202100
0.53166000 0.35410000 0.35687700
0.42427000 0.51270000 0.35597400
0.43163000 0.42086000 0.35423100
0.51469000 0.22405000 0.53010300
0.46929000 0.46673000 0.53010300
0.56007000 0.32398000 0.53010300
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
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
7 7 1
0.00000000 0.00000000 0.00000000
0.14285714 0.00000000 0.00000000
0.00000000 0.14285714 0.00000000
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.14285714 0.00000000 0.00000000
0.14285714 0.14285714 0.00000000
0.00000000 0.14285714 0.00000000
0.28571429 0.00000000 0.00000000
0.28571429 0.28571429 0.00000000
0.00000000 0.28571429 0.00000000
0.42857143 0.00000000 0.00000000
0.42857143 0.42857143 0.00000000
0.00000000 0.42857143 0.00000000
0.28571429 0.14285714 0.00000000
0.14285714 0.28571429 0.00000000
-0.14285714 0.14285714 0.00000000
0.42857143 0.14285714 0.00000000
0.28571429 0.42857143 0.00000000
-0.14285714 0.28571429 0.00000000
0.28571429 -0.14285714 0.00000000
-0.14285714 -0.42857143 0.00000000
-0.42857143 -0.28571429 0.00000000
-0.42857143 0.14285714 0.00000000
0.42857143 -0.42857143 0.00000000
-0.14285714 0.42857143 0.00000000
-0.42857143 0.28571429 0.00000000
0.28571429 -0.42857143 0.00000000
-0.28571429 0.28571429 0.00000000
0.02040816
0.04081633
0.04081633
0.04081633
0.04081633
0.04081633
0.04081633
0.04081633
0.04081633
0.04081633
0.04081633
0.04081633
0.04081633
0.04081633
0.04081633
0.04081633
0.04081633
0.04081633
0.04081633
0.04081633
0.04081633
0.04081633
0.04081633
0.04081633
0.04081633
1
F
accura
400.00000000
605.39200000
0.00001000
68
10
440
-1
-1
666.00000000
0
0
0
0
0.00000000
1
0.05000000
0.50000000
T
T
F
0.00000000 0.00000000 0.00000000 0.00000000
-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
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
100
-5
2
400.00000000
T
F
0.00000000
0.00000001
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
72
72
180
144
144
360
T
0
-1
0
2
0.00000000
-0.01000000
0
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
1
256
10.00000000
0
0.00001000
0
1.30000000 1.02000000 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
8
4
-1
T
F
F
F
F
F
3
-1
F
195.08000000 1.00000000 16.00000000 32.06600000
0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 1.00000000 1.00000000
T
T
F
0
F
0
PE
1
F
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
23.77124111
1.00000000
F
F
F
F
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
1
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
1
F
F
70
4
ion
element
atomtype
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
Pt 1
H 2
H 2
O 3
O 3
O 3
S 4
type
atomspertype
element
mass
valence
pseudopotential
64Pt 195.08000000 10.00000000 PAW_PBE Pt 04Feb2005
2H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
3O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
1S 32.06600000 6.00000000 PAW_PBE S 06Sep2000
11.08690000 0.00000000 0.00000000
5.54345000 9.60153705 0.00000000
0.00000000 0.00000000 26.05240100
2773.31146269
0.09019654 -0.05207500 0.00000000
0.00000000 0.10414999 0.00000000
0.00000000 0.00000000 0.03838418
0.66667000 0.66667000 0.00000000
0.41667000 0.91667000 0.00000000
0.41667000 0.66667000 0.00000000
0.16667000 0.91667000 0.00000000
0.91667000 0.41667000 0.00000000
0.91667000 0.16667000 0.00000000
0.66667000 0.41667000 0.00000000
0.16667000 0.16667000 0.00000000
0.91667000 0.91667000 0.00000000
0.91667000 0.66667000 0.00000000
0.66667000 0.91667000 0.00000000
0.16667000 0.66667000 0.00000000
0.66667000 0.16667000 0.00000000
0.41667000 0.41667000 0.00000000
0.41667000 0.16667000 0.00000000
0.16667000 0.41667000 0.00000000
0.75000000 0.75000000 0.08686500
0.75000000 0.50000000 0.08686500
0.50000000 0.75000000 0.08686500
0.00000000 0.50000000 0.08686500
0.50000000 0.00000000 0.08686500
0.25000000 0.25000000 0.08686500
0.25000000 0.00000000 0.08686500
0.00000000 0.25000000 0.08686500
0.50000000 0.50000000 0.08686500
0.25000000 0.75000000 0.08686500
0.25000000 0.50000000 0.08686500
0.00000000 0.75000000 0.08686500
0.75000000 0.25000000 0.08686500
0.75000000 0.00000000 0.08686500
0.50000000 0.25000000 0.08686500
0.00000000 0.00000000 0.08686500
0.33387000 0.33320000 0.17421800
0.08322000 0.58279000 0.17358900
0.08350000 0.33250000 0.17340400
0.83335000 0.58261000 0.17355400
0.58347000 0.08253000 0.17363400
0.58313000 0.83283000 0.17357200
0.33313000 0.08291000 0.17342100
0.83344000 0.83274000 0.17354500
0.58335000 0.58280000 0.17359800
0.58296000 0.33286000 0.17395200
0.33369000 0.58216000 0.17403200
0.83353000 0.33238000 0.17335000
0.33301000 0.83281000 0.17337700
0.08336000 0.08270000 0.17372200
0.08340000 0.83291000 0.17340400
0.83353000 0.08280000 0.17340400
0.41570000 0.41461000 0.26301200
0.41681000 0.16333000 0.26184400
0.16479000 0.41543000 0.26178200
0.66795000 0.16378000 0.26182600
0.16519000 0.66666000 0.26168500
0.91667000 0.91542000 0.26193300
0.91619000 0.66555000 0.26198600
0.66697000 0.91482000 0.26201200
0.16650000 0.16515000 0.26201200
0.91658000 0.41524000 0.26190600
0.91666000 0.16529000 0.26203900
0.66798000 0.41556000 0.26165800
0.41663000 0.91511000 0.26193300
0.41688000 0.66663000 0.26191500
0.16669000 0.91538000 0.26202100
0.66672000 0.66536000 0.26202100
0.53166000 0.35410000 0.35687700
0.42427000 0.51270000 0.35597400
0.43163000 0.42086000 0.35423100
0.51469000 0.22405000 0.53010300
0.46929000 0.46673000 0.53010300
0.56007000 0.32398000 0.53010300