vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 14
00:11:53
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
1
F
F
1
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
0.00000000 0.21109204 0.00000000
0.00000000 0.00000000 0.05442840
0.95332090 0.63355000 0.72943022
0.38540720 0.94866423 0.20320612
0.52185023 0.61866790 0.81515339
0.30031947 0.49105046 0.35449294
0.94696582 0.61130424 0.98783423
0.72116831 0.11872387 0.31436218
0.77001627 0.23866258 0.16723365
0.72139405 0.11900683 0.21624102
0.19781267 0.59236224 0.45151266
0.51117770 0.88005310 0.61148311
0.82758536 0.05077897 0.21067739
0.66213631 0.65543321 0.91207879
0.66162572 0.81664457 0.41914967
0.62933675 0.43222777 0.97954359
0.76822681 0.45773860 0.91595148
0.38687105 0.90428956 0.44677091
0.09915903 0.94853794 0.67816254
0.18739658 0.92952529 0.34599798
0.59259270 0.95849944 0.47039778
0.90247254 0.89609099 0.64923628
0.03615553 0.04123649 0.47867808
0.13042765 0.06978320 0.08171041
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
3 3 1
0.00000000 0.00000000 0.00000000
0.33333333 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
0.33333333 0.00000000 0.00000000
0.00000000 0.33333333 0.00000000
0.33333333 0.33333333 0.00000000
-0.33333333 0.33333333 0.00000000
0.11111111
0.22222222
0.22222222
0.22222222
0.22222222
No title
F
normal
400.00000000
605.39200000
0.00001000
38
10
102
-1
-1
170.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
240
-5
2
400.00000000
T
F
0.00000000
0.00000002
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
24
24
90
48
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 0.32000000
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
6
4
-1
T
F
F
F
F
F
3
-1
F
118.71000000 16.00000000 1.00000000
0.00000000 0.00000000 0.00000000
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
11.24499450
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
240
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
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
0.00000000 0.21109204 0.00000000
0.00000000 0.00000000 0.05442840
0.95332090 0.63355000 0.72943022
0.38540720 0.94866423 0.20320612
0.52185023 0.61866790 0.81515339
0.30031947 0.49105046 0.35449294
0.94696582 0.61130424 0.98783423
0.72116831 0.11872387 0.31436218
0.77001627 0.23866258 0.16723365
0.72139405 0.11900683 0.21624102
0.19781267 0.59236224 0.45151266
0.51117770 0.88005310 0.61148311
0.82758536 0.05077897 0.21067739
0.66213631 0.65543321 0.91207879
0.66162572 0.81664457 0.41914967
0.62933675 0.43222777 0.97954359
0.76822681 0.45773860 0.91595148
0.38687105 0.90428956 0.44677091
0.09915903 0.94853794 0.67816254
0.18739658 0.92952529 0.34599798
0.59259270 0.95849944 0.47039778
0.90247254 0.89609099 0.64923628
0.03615553 0.04123649 0.47867808
0.13042765 0.06978320 0.08171041
333.57168661
-5510.13078312
-10478.03301506
750.81479457
14269.25296877
-14517.83836857
-0.01216719
158.03064277
17435.26881048
2440.92456926
2440.93673646
2440.92862499
499.13370558
499.13208573
499.13316563
77.70470745
77.70823359
77.70588283
38.66437921
38.65475156
38.66116999
37.15028257
37.14175733
37.14744082
31.93868247
31.91972289
31.93236261
52.60444430
52.60208320
52.60365727
56.68750529
56.70074766
56.69191941
60.37795952
60.37792055
60.37794653
61.35153360
61.35227239
61.35177986
62.01440461
62.00574010
62.01151644
62.17761111
62.15214800
62.16912341
62.21033769
62.20280552
62.20782697
62.24337998
62.21532769
62.23402922
62.24280574
62.22035616
62.23532255
62.24319225
62.21865931
62.23501460