vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 01 02
21:26:00
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.11000000 0.73000000 0.72000000 0.32000000
Auto
1
0.20000000
1
F
F
1
8.34760000 0.00000000 0.00000000
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627.10350651
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0.40036775 0.72782814 0.06192390
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0.81204179 0.44107876 0.83255253
0.33475450 0.36240786 0.35682306
0.85382817 0.44660895 0.81582496
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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
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
2 1 4
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No title
F
normal
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0.00001000
38
10
120
-1
-1
201.00000000
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0
0
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T
T
T
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-100
2
F
0
2
1
1
F
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-1.00000000
F
0.00000000 0.00000000 1.00000000
F
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F
F
F
200
-5
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400.00000000
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1
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90
20
84
180
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1
256
16.00000000
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0.00001000
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301
10.00000000
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F
F
F
F
F
F
F
F
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4
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 16.00000000 18.99800000 1.00000000
0.00000000 0.00000000 0.00000000 0.00000000
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T
T
F
0
F
0
--
1
F
F
F
F
F
F
-1.00000000
0
0
0.00000000
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1.00000000
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1
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F
F
F
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F
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T
F
F
F
T
0
0.00000000 0.00000000 0.00000000
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F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
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-1
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F
F
F
F
F
F
1
1
1
2800
0
-1
-1
0.80000001
1.00000000
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0.00000000
0.00000000
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F
39
4
ion
element
atomtype
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 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
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
F 3
H 4
H 4
type
atomspertype
element
mass
valence
pseudopotential
12Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
24O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
1F 18.99800000 7.00000000 PAW_PBE F 08Apr2002
2H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
8.34760000 0.00000000 0.00000000
0.00000000 17.99890000 0.00000000
0.00000000 0.00000000 4.17380000
627.10350651
0.11979491 0.00000000 0.00000000
0.00000000 0.05555895 0.00000000
0.00000000 0.00000000 0.23958982
0.64681322 0.06814457 0.41547944
0.84569303 0.46160509 0.73663258
0.25791005 0.46389268 0.77027965
0.40036775 0.72782814 0.06192390
0.52998147 0.70353741 0.61364222
0.81204179 0.44107876 0.83255253
0.33475450 0.36240786 0.35682306
0.85382817 0.44660895 0.81582496
0.99856334 0.48464744 0.32467339
0.45086951 0.76894197 0.51622139
0.79608470 0.49262151 0.05246719
0.34227690 0.42963147 0.09564854
0.01494106 0.13850683 0.33839889
0.97627594 0.48721468 0.34255824
0.55655925 0.52573463 0.82822210
0.39202912 0.10125173 0.68944420
0.66043325 0.59375090 0.86297449
0.85379409 0.16711238 0.27388784
0.19885177 0.32676889 0.75788997
0.91196215 0.91235304 0.54790791
0.09439110 0.01990854 0.50495065
0.91429494 0.91617412 0.57138475
0.79287361 0.04010980 0.08165881
0.89936858 0.11931865 0.29316905
0.25412726 0.35449115 0.84213807
0.17000202 0.96580060 0.17286379
0.37033013 0.54317901 0.75402463
0.32745690 0.62371444 0.56046240
0.50408423 0.95925522 0.80746251
0.04985312 0.49936137 0.18930161
0.59345077 0.47626689 0.16098429
0.33461182 0.57723012 0.10577705
0.79243992 0.73799264 0.98814874
0.04868135 0.91425126 0.68898210
0.94993902 0.28827075 0.98646502
0.70915811 0.15527052 0.54972618
0.41484785 0.01883953 0.05904744
0.10854315 0.40369268 0.16899397
0.75084530 0.65435974 0.91282611
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