vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 13
23:40:56
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
0.97709596 0.45287819 0.47634499
0.40890542 0.23072544 0.13942663
0.97584344 0.01662474 0.92828491
0.85486888 0.44855785 0.44683122
0.63532900 0.27854381 0.65027475
0.69287929 0.56026920 0.42257547
0.20796778 0.08669702 0.08585830
0.87115772 0.14314313 0.92248274
0.19909797 0.91035611 0.88291420
0.57460451 0.62631604 0.49650542
0.82770890 0.40031858 0.95505676
0.14183234 0.06636387 0.25463320
0.45217156 0.65604498 0.35755976
0.44148908 0.42503470 0.78440645
0.60985141 0.55862552 0.15240871
0.19124989 0.58439041 0.35168060
0.03632583 0.00118348 0.12385282
0.27064119 0.06098751 0.55027029
0.62168913 0.73159766 0.52798583
0.64730120 0.87431429 0.53025970
0.72538926 0.46874577 0.78962398
0.59905645 0.99690581 0.15152351
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
0.97709596 0.45287819 0.47634499
0.40890542 0.23072544 0.13942663
0.97584344 0.01662474 0.92828491
0.85486888 0.44855785 0.44683122
0.63532900 0.27854381 0.65027475
0.69287929 0.56026920 0.42257547
0.20796778 0.08669702 0.08585830
0.87115772 0.14314313 0.92248274
0.19909797 0.91035611 0.88291420
0.57460451 0.62631604 0.49650542
0.82770890 0.40031858 0.95505676
0.14183234 0.06636387 0.25463320
0.45217156 0.65604498 0.35755976
0.44148908 0.42503470 0.78440645
0.60985141 0.55862552 0.15240871
0.19124989 0.58439041 0.35168060
0.03632583 0.00118348 0.12385282
0.27064119 0.06098751 0.55027029
0.62168913 0.73159766 0.52798583
0.64730120 0.87431429 0.53025970
0.72538926 0.46874577 0.78962398
0.59905645 0.99690581 0.15152351
333.57168661
1380.35917645
-15475.99227154
778.57747319
14269.25296877
-14517.83836857
-0.00503394
-1029.10713467
17435.26881048
3174.08730680
3174.09234073
3174.08898477
1091.28736657
1091.28988444
1091.28820586
639.90006658
639.92157751
639.90723689
573.18577177
573.19491385
573.18881913
558.77759200
558.80082023
558.78533475
598.89743869
598.91129823
598.90205854
221.73767446
221.74585213
221.74040035
581.21458967
581.21599217
581.21505717
544.43393810
544.44816769
544.43868130