vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 08 19
18:15:30
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
180
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.41000000 0.73000000 0.77000000 0.32000000
Auto
1
0.20000000
1
F
F
1
9.47454000 0.00000000 0.00000000
0.00000000 4.73727000 0.00000000
0.00000000 0.00000000 18.37276000
824.63293026
0.10554602 0.00000000 0.00000000
0.00000000 0.21109204 0.00000000
0.00000000 0.00000000 0.05442840
0.42753492 0.63861882 0.40266991
0.15000650 0.52876853 0.68488598
0.17457762 0.24664947 0.27937955
0.90359343 0.10231040 0.31964444
0.84620823 0.00210141 0.83892245
0.79375086 0.38536681 0.10472915
0.01732524 0.66101717 0.97612853
0.09152030 0.28864054 0.81317814
0.64548369 0.60737785 0.94114589
0.61594571 0.33915358 0.28711546
0.57504506 0.35184132 0.30384296
0.65252000 0.38798041 0.70907754
0.22480573 0.19456093 0.69179764
0.21475941 0.50539941 0.68541682
0.60544954 0.28051478 0.28524301
0.15759659 0.02922384 0.01086034
0.94740320 0.24490003 0.89404115
0.58903432 0.58293194 0.48174189
0.12927052 0.54163913 0.93199379
0.17935503 0.60043535 0.44155279
0.80127961 0.16422173 0.30544420
0.55472794 0.62704317 0.03434306
0.93583884 0.88885128 0.57554608
0.12055856 0.91780216 0.33426307
0.17321314 0.49731234 0.18839896
0.08800424 0.01876012 0.02796510
0.13206848 0.51925029 0.73873958
0.32487008 0.23875137 0.98355342
0.82555378 0.36566048 0.07146117
0.21583962 0.58578554 0.18381430
0.89563194 0.24987531 0.34771554
0.25756396 0.46834909 0.80088893
0.62765436 0.81543303 0.40282203
0.72853956 0.84092984 0.35357321
0.56829493 0.65418301 0.08784029
0.21196806 0.23152735 0.20607270
0.38655053 0.07666421 0.13303548
0.21909676 0.86849523 0.80011057
0.62964160 0.76950811 0.81110834
0.52754517 0.72998556 0.51661775
0.04352211 0.34102351 0.36695735
0.79277568 0.53063062 0.98566022
0.70066334 0.12995404 0.94781438
0.17498607 0.18029273 0.92202344
0.28219195 0.57173657 0.89530551
0.81736450 0.50558484 0.74141414
0.11306343 0.80244577 0.88540568
0.50835959 0.39684654 0.30219996
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
40
41
42
43
44
45
46
47
48
2 3 1
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.33333333 0.00000000
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.33333333 0.00000000
0.50000000 0.33333333 0.00000000
0.16666667
0.16666667
0.33333333
0.33333333
No title
F
normal
400.00000000
644.87300000
0.00001000
38
10
202
-1
-1
338.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000 -0.00050000
-100
2
F
0
2
1
1
F
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
180
-5
2
400.00000000
T
F
0.00000000
0.00000001
0.30000000
4
0.40000000
0.40000000
1.00000000
0.10000000
1.60000000
1.00000000
4
F
-45
100.00000000
1
1
5
F
F
0
1.00000000
-100.00000000 -100.00000000 -100.00000000
0.00000000
48
24
90
96
48
180
F
0
-1
0
2
0.00000000
-0.02000000
0
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
1
256
16.00000000
2
0.00001000
0
1.41000000 0.73000000 0.77000000 0.32000000
301
10.00000000
-10.00000000
0.00000000
1
F
F
F
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2
4
-1
T
F
F
F
F
F
3
-1
F
118.71000000 16.00000000 12.01100000 1.00000000
0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 1.00000000 1.00000000
T
T
F
0
F
0
--
1
F
F
F
F
F
F
-1.00000000
0
0
0.00000000
0.00000000
0.00000000
1.00000000
1.00000000
1.00000000
1.00000000
1
1
1
F
F
F
0
0
F
0.00000000
0.00000000
0
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
10.30791163
1.00000000
F
F
F
F
0
0.10000000
-1.00000000
0.00200000
-0.10000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
F
0.00000000 0.00000000 0.00000000
T
F
F
F
T
0
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-2.00000000
-2.00000000
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
180
1
3
4
0
-30.00000000
-30.00000000
-200.00000000
0
-0.10000000
F
F
F
F
F
F
F
1
1
1
2800
0
-1
-1
0.80000001
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
F
48
4
ion
element
atomtype
Sn 1
Sn 1
Sn 1
Sn 1
Sn 1
Sn 1
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
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
C 3
C 3
C 3
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
type
atomspertype
element
mass
valence
pseudopotential
12Sn 118.71000000 14.00000000 PAW_PBE Sn_d 06Sep2000
25O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
3C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
8H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
9.47454000 0.00000000 0.00000000
0.00000000 4.73727000 0.00000000
0.00000000 0.00000000 18.37276000
824.63293026
0.10554602 0.00000000 0.00000000
0.00000000 0.21109204 0.00000000
0.00000000 0.00000000 0.05442840
0.42753492 0.63861882 0.40266991
0.15000650 0.52876853 0.68488598
0.17457762 0.24664947 0.27937955
0.90359343 0.10231040 0.31964444
0.84620823 0.00210141 0.83892245
0.79375086 0.38536681 0.10472915
0.01732524 0.66101717 0.97612853
0.09152030 0.28864054 0.81317814
0.64548369 0.60737785 0.94114589
0.61594571 0.33915358 0.28711546
0.57504506 0.35184132 0.30384296
0.65252000 0.38798041 0.70907754
0.22480573 0.19456093 0.69179764
0.21475941 0.50539941 0.68541682
0.60544954 0.28051478 0.28524301
0.15759659 0.02922384 0.01086034
0.94740320 0.24490003 0.89404115
0.58903432 0.58293194 0.48174189
0.12927052 0.54163913 0.93199379
0.17935503 0.60043535 0.44155279
0.80127961 0.16422173 0.30544420
0.55472794 0.62704317 0.03434306
0.93583884 0.88885128 0.57554608
0.12055856 0.91780216 0.33426307
0.17321314 0.49731234 0.18839896
0.08800424 0.01876012 0.02796510
0.13206848 0.51925029 0.73873958
0.32487008 0.23875137 0.98355342
0.82555378 0.36566048 0.07146117
0.21583962 0.58578554 0.18381430
0.89563194 0.24987531 0.34771554
0.25756396 0.46834909 0.80088893
0.62765436 0.81543303 0.40282203
0.72853956 0.84092984 0.35357321
0.56829493 0.65418301 0.08784029
0.21196806 0.23152735 0.20607270
0.38655053 0.07666421 0.13303548
0.21909676 0.86849523 0.80011057
0.62964160 0.76950811 0.81110834
0.52754517 0.72998556 0.51661775
0.04352211 0.34102351 0.36695735
0.79277568 0.53063062 0.98566022
0.70066334 0.12995404 0.94781438
0.17498607 0.18029273 0.92202344
0.28219195 0.57173657 0.89530551
0.81736450 0.50558484 0.74141414
0.11306343 0.80244577 0.88540568
0.50835959 0.39684654 0.30219996
663.98854029
3441.22964924
-27010.91530423
1529.58691919
27832.95975576
-28326.47827193
-0.02305653
288.31179237
34065.04423513
12483.70425928
12483.72731581
12483.71194479
7741.26264680
7741.28492734
7741.27007365