vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 14
00:14:43
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
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F
F
1
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412.31646513
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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
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normal
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6
4
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T
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3
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--
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F
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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
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0.51603222 0.96626248 0.27762629
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0.03873722 0.04276280 0.82743871
0.45042228 0.57097707 0.43451796
0.97669589 0.14028138 0.58056172
0.02757550 0.11172358 0.28136917
0.65636392 0.08087755 0.72582836
0.61387873 0.46925051 0.06197176
0.94904075 0.64394893 0.87581254
0.47967082 0.02014724 0.89844215
0.97532285 0.85436154 0.96562859
0.09542800 0.12378053 0.24593460
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0.92660167 0.93885373 0.03168706
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333.57168661
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235.47351598
235.48732206
235.47811801
198.07886774
198.07746191
198.07839913
196.07073798
196.07482103
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