vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 13
23:37:07
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
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1
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3
4
5
6
7
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9
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13
14
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16
17
18
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21
22
3 3 1
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No title
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6
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--
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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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0.93060664 0.08984616 0.92959335
0.77207243 0.81070269 0.69909771
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0.64177583 0.15463837 0.78517487
0.12003047 0.75306220 0.04843371
0.90436805 0.00776405 0.83898702
0.60034891 0.18412069 0.74197203
0.10899141 0.52302185 0.09370895
0.52970821 0.76839469 0.36645778
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0.14132658 0.90145841 0.78909635
0.29159814 0.50456039 0.96777824
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333.57168661
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