vasp
6.4.1
05Apr23 (build Apr 16 2023 21:42:41) complex parallel
Lin64
2024 06 16
14:18:29
1
0
Accurate
Fast (Davidson and RMM-DIIS)
T
2
2
1
200
2
-1
0.00001000
-0.01000000
0
2
0
1
400.00000000
0.10000000
1.30000000 1.02000000 0.32000000 0.73000000
F
1
0.05000000
2
F
F
F
PE
1
12
11.08690000 0.00000000 0.00000000
5.54345000 9.60153705 0.00000000
0.00000000 0.00000000 29.05240000
3092.66519960
0.09019654 -0.05207500 0.00000000
0.00000000 0.10414999 0.00000000
0.00000000 0.00000000 0.03442056
0.58294359 0.61118917 0.22209607
0.87765014 0.25762065 0.90466075
0.72486189 0.84634891 0.29556941
0.35668687 0.90544701 0.70255775
0.31805352 0.35744974 0.14982292
0.22031429 0.49712603 0.08911733
0.00224979 0.91338158 0.25877697
0.68483862 0.86132471 0.99339612
0.30750479 0.19649566 0.74268063
0.15487123 0.32754291 0.04747917
0.56124198 0.45891273 0.49395783
0.02265384 0.28611953 0.29418497
0.14825629 0.30417573 0.53017195
0.65051096 0.07505996 0.96344210
0.03005841 0.04604379 0.19627041
0.01829078 0.19158213 0.78060880
0.68958230 0.17722174 0.33141138
0.99544313 0.66075716 0.63481951
0.14009087 0.71754827 0.69615797
0.03238082 0.20886000 0.46939854
0.49186961 0.74082329 0.84301003
0.56538370 0.85650680 0.14096991
0.38555259 0.93073243 0.76102937
0.71585754 0.43383950 0.02370695
0.38054808 0.03562062 0.88971886
0.74788389 0.99909486 0.49502453
0.28946689 0.10480183 0.07723484
0.36439318 0.84714607 0.26301850
0.57096572 0.75158226 0.41571888
0.17532045 0.18035473 0.18057928
0.97514823 0.92734222 0.17831260
0.58691894 0.59581127 0.11835431
0.24586168 0.87286769 0.07473480
0.84222035 0.46001513 0.69975032
0.38932824 0.01839727 0.57350241
0.39827046 0.46536749 0.26539155
0.46572701 0.41596294 0.80466225
0.89257096 0.60376506 0.07985198
0.10556386 0.98843433 0.61581604
0.23312719 0.78241592 0.15054626
0.50851460 0.82288541 0.22933457
0.94663043 0.04945484 0.75994652
0.34116727 0.76738204 0.05807885
0.53729036 0.50966622 0.08618762
0.33657758 0.39850908 0.33390286
0.61115325 0.00087741 0.05809335
0.17854855 0.70882687 0.14969571
0.42405723 0.89939840 0.09180454
0.16168111 0.36454101 0.16066239
0.35710073 0.99496942 0.94058229
0.20434558 0.65573898 0.76886294
0.92085810 0.01241282 0.12448969
0.93177365 0.07990352 0.02782932
0.54041240 0.94330902 0.69826651
0.00654049 0.21813725 0.75779392
0.07724332 0.48624828 0.52577081
0.13135222 0.66541680 0.63542351
0.92711355 0.25966529 0.74546476
0.36132876 0.18471169 0.64499771
0.29118610 0.40364673 0.25324511
0.98234217 0.29050512 0.18749547
0.76812701 0.14422803 0.91048742
0.57161615 0.00871911 0.68653190
0.22137643 0.12799731 0.18270080
0.05538912 0.72345236 0.68123314
0.93979193 0.49846182 0.63125224
0.23499645 0.99750830 0.36131457
0.27090876 0.79496124 0.12051073
0.14132310 0.37150124 0.81880980
0.09886457 0.25958977 0.66789480
0.74829153 0.36777076 0.96706782
0.12026614 0.31409568 0.52320844
0.79086391 0.27449361 0.42789749
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
71
72
73
3 3 1
0.00000000 0.00000000 0.00000000
0.33333333 0.00000000 0.00000000
0.00000000 0.33333333 0.00000000
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.33333333 -0.00000000 0.00000000
0.33333333 0.33333333 0.00000000
0.00000000 0.33333333 0.00000000
-0.33333333 0.33333333 0.00000000
0.11111111
0.22222222
0.22222222
0.22222222
0.22222222
1
F
accura
400.00000000
605.39200000
0.00001000
68
10
448
-1
-1
674.00000000
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 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
0.00000001
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
192
144
144
384
T
0
-1
0
2
0.00000000
-0.01000000
0
0.10000000
-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
2
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 16.00000000 32.06600000 1.00000000
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
1
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
25.41916602
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
-1
-1
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-1.60000002
-1.60000002
-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
73
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
O 2
O 2
O 2
O 2
S 3
H 4
H 4
H 4
H 4
type
atomspertype
element
mass
valence
pseudopotential
64Pt 195.08000000 10.00000000 PAW_PBE Pt 04Feb2005
4O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
1S 32.06600000 6.00000000 PAW_PBE S 06Sep2000
4H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
11.08690000 0.00000000 0.00000000
5.54345000 9.60153705 0.00000000
0.00000000 0.00000000 29.05240000
3092.66519960
0.09019654 -0.05207500 0.00000000
0.00000000 0.10414999 0.00000000
0.00000000 0.00000000 0.03442056
0.58294359 0.61118917 0.22209607
0.87765014 0.25762065 0.90466075
0.72486189 0.84634891 0.29556941
0.35668687 0.90544701 0.70255775
0.31805352 0.35744974 0.14982292
0.22031429 0.49712603 0.08911733
0.00224979 0.91338158 0.25877697
0.68483862 0.86132471 0.99339612
0.30750479 0.19649566 0.74268063
0.15487123 0.32754291 0.04747917
0.56124198 0.45891273 0.49395783
0.02265384 0.28611953 0.29418497
0.14825629 0.30417573 0.53017195
0.65051096 0.07505996 0.96344210
0.03005841 0.04604379 0.19627041
0.01829078 0.19158213 0.78060880
0.68958230 0.17722174 0.33141138
0.99544313 0.66075716 0.63481951
0.14009087 0.71754827 0.69615797
0.03238082 0.20886000 0.46939854
0.49186961 0.74082329 0.84301003
0.56538370 0.85650680 0.14096991
0.38555259 0.93073243 0.76102937
0.71585754 0.43383950 0.02370695
0.38054808 0.03562062 0.88971886
0.74788389 0.99909486 0.49502453
0.28946689 0.10480183 0.07723484
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0.57096572 0.75158226 0.41571888
0.17532045 0.18035473 0.18057928
0.97514823 0.92734222 0.17831260
0.58691894 0.59581127 0.11835431
0.24586168 0.87286769 0.07473480
0.84222035 0.46001513 0.69975032
0.38932824 0.01839727 0.57350241
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0.89257096 0.60376506 0.07985198
0.10556386 0.98843433 0.61581604
0.23312719 0.78241592 0.15054626
0.50851460 0.82288541 0.22933457
0.94663043 0.04945484 0.75994652
0.34116727 0.76738204 0.05807885
0.53729036 0.50966622 0.08618762
0.33657758 0.39850908 0.33390286
0.61115325 0.00087741 0.05809335
0.17854855 0.70882687 0.14969571
0.42405723 0.89939840 0.09180454
0.16168111 0.36454101 0.16066239
0.35710073 0.99496942 0.94058229
0.20434558 0.65573898 0.76886294
0.92085810 0.01241282 0.12448969
0.93177365 0.07990352 0.02782932
0.54041240 0.94330902 0.69826651
0.00654049 0.21813725 0.75779392
0.07724332 0.48624828 0.52577081
0.13135222 0.66541680 0.63542351
0.92711355 0.25966529 0.74546476
0.36132876 0.18471169 0.64499771
0.29118610 0.40364673 0.25324511
0.98234217 0.29050512 0.18749547
0.76812701 0.14422803 0.91048742
0.57161615 0.00871911 0.68653190
0.22137643 0.12799731 0.18270080
0.05538912 0.72345236 0.68123314
0.93979193 0.49846182 0.63125224
0.23499645 0.99750830 0.36131457
0.27090876 0.79496124 0.12051073
0.14132310 0.37150124 0.81880980
0.09886457 0.25958977 0.66789480
0.74829153 0.36777076 0.96706782
0.12026614 0.31409568 0.52320844
0.79086391 0.27449361 0.42789749
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