vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 01 31
21:06:30
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.41000000 0.75000000 0.77000000 0.32000000 0.73000000
Auto
1
0.20000000
1
F
F
1
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
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3375.00000000
0.06666667 0.00000000 0.00000000
0.00000000 0.06666667 0.00000000
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0.38616590 0.43163805 0.50852795
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
1 1 1
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1.00000000
No title
F
normal
400.00000000
644.87300000
0.00001000
38
10
51
-1
-1
74.00000000
0
0
0
0
0.00000000
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0.20000000
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T
T
T
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-100
2
F
0
2
1
1
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F
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F
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F
60
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F
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1
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80
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160
160
160
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256
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301
10.00000000
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F
F
F
F
F
F
F
F
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3
4
-1
T
F
F
F
F
F
3
-1
F
118.71000000 14.00100000 12.01100000 1.00000000 16.00000000
0.00000000 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
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1.00000000
1.00000000
1.00000000
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1
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F
0.00000000 0.00000000 0.00000000
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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F
-1
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-1
-1
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60
1
3
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F
F
F
F
F
F
F
1
1
1
2800
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F
27
5
ion
element
atomtype
Sn 1
N 2
C 3
C 3
C 3
C 3
C 3
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
O 5
O 5
O 5
type
atomspertype
element
mass
valence
pseudopotential
1Sn 118.71000000 14.00000000 PAW_PBE Sn_d 06Sep2000
1N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
5C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
17H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
3O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
3375.00000000
0.06666667 0.00000000 0.00000000
0.00000000 0.06666667 0.00000000
0.00000000 0.00000000 0.06666667
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0.53976299 0.56705102 0.40848829
0.62505668 0.61324411 0.41112972
0.51817200 0.54136377 0.31980323
0.54319143 0.50643116 0.66220733
0.63756722 0.54123803 0.67271398
0.52394540 0.42534291 0.72043688
0.64025201 0.63259186 0.47716461
0.68135909 0.57537200 0.38560099
0.62175797 0.67232004 0.37184664
0.51164056 0.59976363 0.27902855
0.45435934 0.50580589 0.31913825
0.56961134 0.50035429 0.28930843
0.54799767 0.32497019 0.45460904
0.44662312 0.62113544 0.45728391
0.34960765 0.48146810 0.50080794
0.38660705 0.66346286 0.46506118
0.68678378 0.49118561 0.65297234
0.64980729 0.60220282 0.63422996
0.65017016 0.55746559 0.74271934
0.53471508 0.44286548 0.79044544
0.56814061 0.36946322 0.70474456
0.45540657 0.40156376 0.71374727
0.49575194 0.55988697 0.67680896
0.58008381 0.36681005 0.48882278
0.39454105 0.62821330 0.49863027
0.38616590 0.43163805 0.50852795
6.90918945
5015.50231374
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