vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 09 01
12:35:46
No title
0
Normal
Normal (blocked Davidson)
F
2
2
1
200
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.11000000 0.73000000 0.32000000
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Auto
1
0.20000000
1
F
F
1
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1632.96160543
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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
2 1 2
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No title
F
normal
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38
10
88
-1
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136.00000000
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1
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96
54
80
192
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301
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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
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T
T
F
0
F
0
--
1
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F
F
F
F
F
-1.00000000
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0
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F
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F
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T
F
F
F
T
0
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F
F
F
F
T
0
-1 0 0 0
F
F
F
F
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F
2
F
F
F
F
F
F
-2.00000000
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F
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1
2800
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F
35
3
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
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
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
H 3
H 3
type
atomspertype
element
mass
valence
pseudopotential
32Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
1O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
2H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
7.66310000 0.00000000 0.00000000
0.00000000 19.66310000 0.00000000
0.00000000 0.00000000 10.83726000
1632.96160543
0.13049549 0.00000000 0.00000000
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0.21576817 0.17776045 0.16616018
0.14630932 0.94227931 0.33882295
0.91060081 0.88174328 0.39132431
0.91919295 0.10665674 0.28169032
0.30183425 0.04058286 0.19651104
0.30964245 0.06971464 0.21603984
0.87744948 0.04939444 0.99522055
0.87839262 0.92194399 0.90083045
0.42105370 0.99580789 0.52113292
0.18980411 0.91331043 0.86066204
0.85743374 0.02972500 0.66555822
0.93616333 0.12927069 0.95010123
0.14445330 0.04832608 0.64380566
0.16985422 0.10364660 0.22158572
0.37338969 0.33892352 0.86620943
0.41960716 0.80205077 0.42739868
0.54348867 0.14877384 0.24133804
0.73511835 0.90738700 0.32407889
0.42324329 0.00856315 0.16158827
0.40567480 0.06614228 0.27838608
0.47769695 0.05069330 0.22615384
0.59242642 0.05823213 0.20197641
0.24875602 0.23044923 0.30581771
0.36474091 0.95439900 0.83173048
0.33815710 0.98249125 0.49664048
0.68881166 0.92439182 0.81940373
0.37383222 0.93404901 0.86825727
0.36737221 0.20446084 0.00326796
0.66206662 0.05417555 0.68962162
0.54138298 0.11233996 0.14148446
0.94052875 0.63448367 0.17547539
0.66112591 0.52303005 0.06997205
0.75768401 0.88417967 0.40285008
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