vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 14
00:24:47
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
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0.30890000 0.66801000 0.57911900
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0.68316000 0.21403000 0.86708400
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
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No title
F
normal
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0.00001000
38
10
102
-1
-1
170.00000000
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0
0
0
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T
T
T
-0.00050000 -0.00050000 -0.00050000
-100
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F
0
2
1
1
F
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1.00000000 1.00000000
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
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F
F
F
240
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T
F
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F
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1
5
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F
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24
24
90
48
48
180
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0
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2
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256
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301
10.00000000
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1
F
F
F
F
F
F
F
F
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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
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1
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F
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F
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F
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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
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F
-1
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-1
-1
-1
240
1
3
4
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F
F
F
F
F
F
F
1
1
1
2800
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-1
-1
0.80000001
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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
0.30890000 0.66801000 0.57911900
0.71417140 0.73982600 0.58174600
0.02644000 0.11247600 0.39777700
0.33925000 0.96960200 0.74052600
0.27012000 0.69924000 0.21668270
0.77953900 0.33522200 0.74331600
0.71273040 0.97641300 0.55119300
0.17214000 0.58580000 0.14692390
0.02306400 0.54376500 0.75041800
0.78709100 0.66419000 0.06409700
0.43290200 0.07571500 0.55525100
0.15939800 0.04373100 0.50982500
0.48915200 0.93280100 0.62754300
0.32918000 0.78898000 0.02634300
0.31651300 0.48361430 0.26371400
0.01584000 0.71542500 0.47985500
0.45081600 0.16722900 0.76873000
0.20262000 0.68724900 0.67162900
0.49220000 0.68200000 0.10448000
0.66240000 0.90360000 0.70311000
0.08025000 0.32651000 0.46220900
0.68316000 0.21403000 0.86708400