vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 13
23:11:24
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
240
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.41000000 0.73000000 0.32000000
Auto
1
0.20000000
1
F
F
1
4.73727000 0.00000000 0.00000000
0.00000000 4.73727000 0.00000000
0.00000000 0.00000000 18.37276000
412.31646513
0.21109204 0.00000000 0.00000000
0.00000000 0.21109204 0.00000000
0.00000000 0.00000000 0.05442840
0.44059903 0.86745353 0.29638499
0.44564483 0.69904543 0.75838528
0.63491715 0.46493411 0.56725977
0.35905195 0.70576184 0.98215336
0.85487255 0.88671955 0.50754616
0.64911649 0.28739633 0.30231901
0.75365730 0.40416049 0.89058181
0.54479211 0.75824487 0.87183399
0.66847884 0.01149536 0.97506430
0.85214536 0.61044048 0.89599933
0.75006242 0.25027066 0.08940414
0.82488047 0.52456082 0.41974771
0.24405210 0.70170507 0.98870974
0.65538117 0.29397741 0.43268190
0.00246388 0.42416902 0.03617244
0.60330799 0.79315246 0.08423919
0.09800563 0.43412754 0.40905619
0.50138326 0.24244280 0.77245214
0.24362029 0.19792698 0.81436735
0.06595682 0.05793291 0.85745026
0.67530300 0.06223927 0.79957247
0.99707201 0.69983801 0.95408785
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
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
0.00000000 0.33333333 0.00000000
0.33333333 0.33333333 0.00000000
-0.33333333 0.33333333 0.00000000
0.11111111
0.22222222
0.22222222
0.22222222
0.22222222
No title
F
normal
400.00000000
605.39200000
0.00001000
38
10
102
-1
-1
170.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-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
240
-5
2
400.00000000
T
F
0.00000000
0.00000002
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
24
24
90
48
48
180
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
1.41000000 0.73000000 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
6
4
-1
T
F
F
F
F
F
3
-1
F
118.71000000 16.00000000 1.00000000
0.00000000 0.00000000 0.00000000
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
11.24499450
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
240
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
3
ion
element
atomtype
Sn 1
Sn 1
Sn 1
Sn 1
Sn 1
Sn 1
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
H 3
H 3
type
atomspertype
element
mass
valence
pseudopotential
6Sn 118.71000000 14.00000000 PAW_PBE Sn_d 06Sep2000
14O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
2H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
4.73727000 0.00000000 0.00000000
0.00000000 4.73727000 0.00000000
0.00000000 0.00000000 18.37276000
412.31646513
0.21109204 0.00000000 0.00000000
0.00000000 0.21109204 0.00000000
0.00000000 0.00000000 0.05442840
0.44059903 0.86745353 0.29638499
0.44564483 0.69904543 0.75838528
0.63491715 0.46493411 0.56725977
0.35905195 0.70576184 0.98215336
0.85487255 0.88671955 0.50754616
0.64911649 0.28739633 0.30231901
0.75365730 0.40416049 0.89058181
0.54479211 0.75824487 0.87183399
0.66847884 0.01149536 0.97506430
0.85214536 0.61044048 0.89599933
0.75006242 0.25027066 0.08940414
0.82488047 0.52456082 0.41974771
0.24405210 0.70170507 0.98870974
0.65538117 0.29397741 0.43268190
0.00246388 0.42416902 0.03617244
0.60330799 0.79315246 0.08423919
0.09800563 0.43412754 0.40905619
0.50138326 0.24244280 0.77245214
0.24362029 0.19792698 0.81436735
0.06595682 0.05793291 0.85745026
0.67530300 0.06223927 0.79957247
0.99707201 0.69983801 0.95408785
333.57168661
-5894.49480713
-9714.28841625
742.23456428
14269.25296877
-14517.83836857
-0.02170666
176.55382602
17435.26881048
2830.23855755
2830.26026421
2830.24579311
860.20155166
860.19405867
860.19905400
421.06761687
421.06668191
421.06730522
382.99318170
382.98658831
382.99098390
381.02739241
381.02767840
381.02748774
342.99565000
343.01288085
343.00139362
-1166.86254622
-1166.85037839
-1166.85849027
141.78345962
141.78193059
141.78294994
342.55732041
342.54280739
342.55248274
348.66763764
348.68444089
348.67323873
370.26246831
370.26984202
370.26492621
398.25225123
398.25404490
398.25284912
404.53643810
404.55806008
404.54364542
399.79963645
399.79992318
399.79973203
403.27973718
403.26798506
403.27581981
413.76905579
413.77715396
413.77175518
419.35431052
419.35012526
419.35291543
423.14449897
423.12023610
423.13641135