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
0.26441158 0.47758128 0.12253102
0.66346933 0.07060367 0.99457412
0.71864749 0.60610209 0.54950536
0.21820302 0.16032543 0.44604034
0.94964351 0.30494865 0.89637667
0.06328110 0.97137636 0.67650962
0.70313912 0.29790576 0.59703773
0.26019294 0.04457040 0.34648500
0.63033643 0.32510529 0.75561972
0.55220425 0.75692671 0.39581803
0.07282070 0.98574799 0.52598598
0.91981869 0.19813892 0.85035279
0.53819788 0.11260786 0.58300057
0.78509615 0.50359432 0.96271340
0.62802779 0.23667895 0.63203513
0.55543484 0.39695820 0.72802151
0.02387109 0.24131447 0.79394993
0.55769380 0.82877276 0.58383255
0.95251029 0.46547499 0.51143429
0.30117883 0.84213445 0.19047246
0.26300108 0.57277323 0.45102940
0.47739421 0.89817948 0.55237881
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
0.26441158 0.47758128 0.12253102
0.66346933 0.07060367 0.99457412
0.71864749 0.60610209 0.54950536
0.21820302 0.16032543 0.44604034
0.94964351 0.30494865 0.89637667
0.06328110 0.97137636 0.67650962
0.70313912 0.29790576 0.59703773
0.26019294 0.04457040 0.34648500
0.63033643 0.32510529 0.75561972
0.55220425 0.75692671 0.39581803
0.07282070 0.98574799 0.52598598
0.91981869 0.19813892 0.85035279
0.53819788 0.11260786 0.58300057
0.78509615 0.50359432 0.96271340
0.62802779 0.23667895 0.63203513
0.55543484 0.39695820 0.72802151
0.02387109 0.24131447 0.79394993
0.55769380 0.82877276 0.58383255
0.95251029 0.46547499 0.51143429
0.30117883 0.84213445 0.19047246
0.26300108 0.57277323 0.45102940
0.47739421 0.89817948 0.55237881
333.57168661
29.34591408
-15862.29019623
754.53627869
14269.25296877
-14517.83836857
0.00748895
31.08284718
17435.26881048
2472.93742996
2472.92994101
2472.93493364
521.04620384
521.05245207
521.04828658
86.71001556
86.68588181
86.70197097
44.56149155
44.56311729
44.56203346
42.57917633
42.58214933
42.58016733
37.81029255
37.81287048
37.81115186
-26.76178010
-26.76796172
-26.76384064
48.69807143
48.73165744
48.70926677
66.38045820
66.38908022
66.38333221