vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 24
16:34:23
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
250
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 21.80133143
489.25952934
0.21109204 0.00000000 0.00000000
0.00000000 0.21109204 0.00000000
0.00000000 0.00000000 0.04586876
0.43890937 0.54704208 0.33134363
0.45653776 0.53907931 0.47486236
0.95867236 0.03392858 0.40647006
0.03185730 0.03765032 0.00599671
0.53147647 0.54008269 0.93593108
0.53686510 0.53649849 0.07922381
0.65079211 0.74321146 0.40310678
0.15284389 0.84527446 0.32546031
0.16402323 0.83022643 0.48613826
0.74575124 0.24550317 0.48514862
0.74360026 0.25003899 0.32761107
0.24667515 0.34442799 0.40398631
0.73157084 0.33546910 0.00684774
0.23991047 0.24847999 0.92510565
0.22895385 0.25016605 0.08519938
0.33443555 0.74251799 0.00732260
0.82769776 0.83361624 0.08482519
0.82528912 0.82907842 0.92527639
0.53768906 0.35694166 0.17391212
0.57757568 0.44298242 0.23303455
0.71985725 0.27178449 0.26292591
0.28284992 0.21581719 0.16290672
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
250
-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
108
48
48
216
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
2
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
13.34344171
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
250
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 21.80133143
489.25952934
0.21109204 0.00000000 0.00000000
0.00000000 0.21109204 0.00000000
0.00000000 0.00000000 0.04586876
0.43890937 0.54704208 0.33134363
0.45653776 0.53907931 0.47486236
0.95867236 0.03392858 0.40647006
0.03185730 0.03765032 0.00599671
0.53147647 0.54008269 0.93593108
0.53686510 0.53649849 0.07922381
0.65079211 0.74321146 0.40310678
0.15284389 0.84527446 0.32546031
0.16402323 0.83022643 0.48613826
0.74575124 0.24550317 0.48514862
0.74360026 0.25003899 0.32761107
0.24667515 0.34442799 0.40398631
0.73157084 0.33546910 0.00684774
0.23991047 0.24847999 0.92510565
0.22895385 0.25016605 0.08519938
0.33443555 0.74251799 0.00732260
0.82769776 0.83361624 0.08482519
0.82528912 0.82907842 0.92527639
0.53768906 0.35694166 0.17391212
0.57757568 0.44298242 0.23303455
0.71985725 0.27178449 0.26292591
0.28284992 0.21581719 0.16290672
281.11276417
11050.26874901
-27158.14028359
733.81791768
14269.25296877
-14517.83836857
-0.01940216
326.38620577
17435.26881048
2420.10936156
2420.12876372
2420.11582895
354.81744418
354.82178237
354.81889025
-100.35575094
-100.35849093
-100.35666427
-140.66831555
-140.69406588
-140.67689899
-142.43607239
-142.46188850
-142.44467776
-119.66871901
-119.68816976
-119.67520259
-119.65493303
-119.68358792
-119.66448466
-119.39082287
-119.39297291
-119.39153955
-119.32477255
-119.34218490
-119.33057667
-119.32195611
-119.33179344
-119.32523522
-119.31957708
-119.33886010
-119.32600475