vasp
6.3.1
04May22 (build Jun 24 2022 14:24:36) complex parallel
Lin64
2022 08 19
08:24:03
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
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0.00000000 0.00000000 0.03838418
0.66608778 0.66244308 0.00242426
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0.91624229 0.41235089 0.00236094
0.91623649 0.16242641 0.00241941
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0.91613092 0.91242014 0.00241633
0.91613284 0.66239113 0.00242923
0.66609690 0.91243110 0.00243028
0.16617156 0.66247766 0.00244367
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0.41613896 0.41246029 0.00247302
0.41603189 0.16247369 0.00245963
0.16613131 0.41232700 0.00242752
0.74946105 0.74572310 0.09064591
0.74957337 0.49578826 0.09048703
0.49950203 0.74576551 0.09060235
0.99946954 0.49584052 0.09055884
0.49956361 0.99570225 0.09053681
0.24988729 0.24608828 0.09073636
0.24936306 0.99604003 0.09043708
0.99953140 0.24570754 0.09058881
0.49942706 0.49560762 0.09092453
0.24985561 0.74517948 0.09073757
0.24975885 0.49553396 0.09079030
0.99952054 0.74561726 0.09055680
0.74892198 0.24604173 0.09064471
0.74937842 0.99575806 0.09057094
0.49936737 0.24604237 0.09085188
0.99954732 0.99574461 0.09054182
0.33362092 0.32954867 0.17768323
0.08295816 0.57913604 0.17688420
0.08319905 0.32876673 0.17672624
0.83300837 0.57883093 0.17690963
0.58315452 0.07885357 0.17689020
0.58292095 0.82895439 0.17691976
0.33294262 0.07896611 0.17675705
0.83315102 0.82905780 0.17689871
0.58262264 0.57926251 0.17709989
0.58252189 0.32930423 0.17749981
0.33364301 0.57836816 0.17774377
0.83292195 0.32883337 0.17675918
0.33315377 0.82841782 0.17699062
0.08308506 0.07881702 0.17699314
0.08325371 0.82895261 0.17675828
0.83304167 0.07918754 0.17676993
0.41651183 0.41167258 0.26736763
0.41685618 0.16117921 0.26495867
0.16566918 0.41218705 0.26490086
0.66735722 0.16118024 0.26500463
0.16594998 0.66273343 0.26502868
0.91679387 0.91227380 0.26503029
0.91625974 0.66237217 0.26508633
0.66689635 0.91166555 0.26510024
0.16664198 0.16193704 0.26512207
0.91673011 0.41198193 0.26508535
0.91683773 0.16203261 0.26522936
0.66821967 0.41226048 0.26492564
0.41657274 0.91168606 0.26504146
0.41678950 0.66148615 0.26736656
0.16697230 0.91207547 0.26509660
0.66669339 0.66220179 0.26516850
0.59109016 0.36746867 0.35023519
0.44750884 0.52845708 0.35360902
0.49897408 0.43147665 0.36539043
0.45453283 0.30313244 0.44969319
0.44023448 0.53547676 0.46466277
0.51784225 0.38454680 0.46628436
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
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0.42857143 0.00000000 0.00000000
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0.02040816
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0.04081633
0.04081633
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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
448
-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
32
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
0.66608778 0.66244308 0.00242426
0.41607868 0.91245923 0.00237502
0.41608003 0.66244465 0.00244180
0.16613632 0.91247768 0.00239939
0.91624229 0.41235089 0.00236094
0.91623649 0.16242641 0.00241941
0.66609331 0.41242244 0.00243857
0.16599198 0.16259107 0.00234012
0.91613092 0.91242014 0.00241633
0.91613284 0.66239113 0.00242923
0.66609690 0.91243110 0.00243028
0.16617156 0.66247766 0.00244367
0.66613649 0.16247152 0.00242961
0.41613896 0.41246029 0.00247302
0.41603189 0.16247369 0.00245963
0.16613131 0.41232700 0.00242752
0.74946105 0.74572310 0.09064591
0.74957337 0.49578826 0.09048703
0.49950203 0.74576551 0.09060235
0.99946954 0.49584052 0.09055884
0.49956361 0.99570225 0.09053681
0.24988729 0.24608828 0.09073636
0.24936306 0.99604003 0.09043708
0.99953140 0.24570754 0.09058881
0.49942706 0.49560762 0.09092453
0.24985561 0.74517948 0.09073757
0.24975885 0.49553396 0.09079030
0.99952054 0.74561726 0.09055680
0.74892198 0.24604173 0.09064471
0.74937842 0.99575806 0.09057094
0.49936737 0.24604237 0.09085188
0.99954732 0.99574461 0.09054182
0.33362092 0.32954867 0.17768323
0.08295816 0.57913604 0.17688420
0.08319905 0.32876673 0.17672624
0.83300837 0.57883093 0.17690963
0.58315452 0.07885357 0.17689020
0.58292095 0.82895439 0.17691976
0.33294262 0.07896611 0.17675705
0.83315102 0.82905780 0.17689871
0.58262264 0.57926251 0.17709989
0.58252189 0.32930423 0.17749981
0.33364301 0.57836816 0.17774377
0.83292195 0.32883337 0.17675918
0.33315377 0.82841782 0.17699062
0.08308506 0.07881702 0.17699314
0.08325371 0.82895261 0.17675828
0.83304167 0.07918754 0.17676993
0.41651183 0.41167258 0.26736763
0.41685618 0.16117921 0.26495867
0.16566918 0.41218705 0.26490086
0.66735722 0.16118024 0.26500463
0.16594998 0.66273343 0.26502868
0.91679387 0.91227380 0.26503029
0.91625974 0.66237217 0.26508633
0.66689635 0.91166555 0.26510024
0.16664198 0.16193704 0.26512207
0.91673011 0.41198193 0.26508535
0.91683773 0.16203261 0.26522936
0.66821967 0.41226048 0.26492564
0.41657274 0.91168606 0.26504146
0.41678950 0.66148615 0.26736656
0.16697230 0.91207547 0.26509660
0.66669339 0.66220179 0.26516850
0.59109016 0.36746867 0.35023519
0.44750884 0.52845708 0.35360902
0.49897408 0.43147665 0.36539043
0.45453283 0.30313244 0.44969319
0.44023448 0.53547676 0.46466277
0.51784225 0.38454680 0.46628436
1484.88023260
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