vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 09 02
18:43:06
H2CO3 between SnO2 + R
0
Normal
Normal (blocked Davidson)
F
1
2
1
180
2
2
0.00001000
-0.02000000
800
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
0.22941694 0.53895601 0.49473082
0.22304543 0.50434769 0.63091991
0.48678216 0.02225342 0.55718527
0.01565093 0.96701887 0.00671985
0.21412610 0.53156571 0.92464233
0.23579908 0.46281759 0.06489481
0.75489498 0.64113129 0.46820807
0.73916112 0.52226463 0.60898909
0.99683683 0.03884595 0.55963143
0.51209912 0.98197918 0.00149267
0.77032574 0.46709000 0.95748926
0.70854231 0.51660622 0.09272761
0.30115045 0.80495056 0.56608634
0.06877071 0.71591509 0.46584823
0.06404334 0.74071040 0.66080903
0.41785098 0.35796297 0.65701284
0.37962086 0.27442621 0.45605560
0.19474327 0.24161729 0.55938601
0.38193383 0.45295432 0.99785657
0.15077953 0.14717886 0.90913638
0.18368700 0.12037357 0.08729913
0.12344940 0.65482918 0.00090753
0.35149923 0.83938560 0.09963322
0.37718629 0.79412834 0.89635584
0.81831063 0.84791167 0.54999416
0.55007891 0.67942907 0.47963596
0.58216800 0.73868901 0.64999014
0.90031449 0.33458082 0.64948094
0.92228478 0.34774248 0.46897690
0.68980424 0.26369566 0.53130816
0.88848151 0.36799745 0.03116345
0.68415114 0.12508569 0.91746904
0.66261847 0.12927528 0.09165506
0.60230538 0.61140044 0.01600159
0.90050186 0.74280380 0.09875821
0.86389614 0.80247587 0.91627886
0.73497234 0.23455436 0.29346665
0.80219388 0.71148846 0.33699389
0.65385358 0.64144041 0.21955053
0.73044862 0.51973307 0.28368767
0.25615443 0.77122980 0.15533196
0.12922505 0.71984152 0.20784058
0.39174387 0.71212989 0.19855961
0.90223725 0.76675148 0.31700182
0.54876594 0.68315423 0.23410266
0.25402307 0.98372216 0.13804736
0.13247078 0.50349159 0.22779768
0.03123482 0.75356506 0.17770006
0.13499461 0.86592869 0.25316727
0.40186698 0.86051844 0.24277006
0.48215640 0.73736409 0.16093289
0.39129967 0.49623290 0.21873162
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
49
50
51
52
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
H2CO3 between SnO2 + R
F
normal
400.00000000
644.87300000
0.00001000
38
11
213
-1
-1
355.00000000
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 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
0.00100000
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
800
2
0
2
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
800
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
1
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
9.51499535
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
52
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
O 2
O 2
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
type
atomspertype
element
mass
valence
pseudopotential
12Sn 118.71000000 14.00000000 PAW_PBE Sn_d 06Sep2000
27O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
4C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
9H 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
0.22941694 0.53895601 0.49473082
0.22304543 0.50434769 0.63091991
0.48678216 0.02225342 0.55718527
0.01565093 0.96701887 0.00671985
0.21412610 0.53156571 0.92464233
0.23579908 0.46281759 0.06489481
0.75489498 0.64113129 0.46820807
0.73916112 0.52226463 0.60898909
0.99683683 0.03884595 0.55963143
0.51209912 0.98197918 0.00149267
0.77032574 0.46709000 0.95748926
0.70854231 0.51660622 0.09272761
0.30115045 0.80495056 0.56608634
0.06877071 0.71591509 0.46584823
0.06404334 0.74071040 0.66080903
0.41785098 0.35796297 0.65701284
0.37962086 0.27442621 0.45605560
0.19474327 0.24161729 0.55938601
0.38193383 0.45295432 0.99785657
0.15077953 0.14717886 0.90913638
0.18368700 0.12037357 0.08729913
0.12344940 0.65482918 0.00090753
0.35149923 0.83938560 0.09963322
0.37718629 0.79412834 0.89635584
0.81831063 0.84791167 0.54999416
0.55007891 0.67942907 0.47963596
0.58216800 0.73868901 0.64999014
0.90031449 0.33458082 0.64948094
0.92228478 0.34774248 0.46897690
0.68980424 0.26369566 0.53130816
0.88848151 0.36799745 0.03116345
0.68415114 0.12508569 0.91746904
0.66261847 0.12927528 0.09165506
0.60230538 0.61140044 0.01600159
0.90050186 0.74280380 0.09875821
0.86389614 0.80247587 0.91627886
0.73497234 0.23455436 0.29346665
0.80219388 0.71148846 0.33699389
0.65385358 0.64144041 0.21955053
0.73044862 0.51973307 0.28368767
0.25615443 0.77122980 0.15533196
0.12922505 0.71984152 0.20784058
0.39174387 0.71212989 0.19855961
0.90223725 0.76675148 0.31700182
0.54876594 0.68315423 0.23410266
0.25402307 0.98372216 0.13804736
0.13247078 0.50349159 0.22779768
0.03123482 0.75356506 0.17770006
0.13499461 0.86592869 0.25316727
0.40186698 0.86051844 0.24277006
0.48215640 0.73736409 0.16093289
0.39129967 0.49623290 0.21873162
727.21381233
-9514.03520034
-23552.64566744
1512.23729159
28636.71478335
-29134.40892445
-0.00881397
2001.86948972
35089.17648374
5766.11325453
5766.12206850
5766.11619252
893.44268430
893.43062475
893.43866445
-195.72344861
-195.73696936
-195.72795553
-309.63083876
-309.65066571
-309.63744774
-314.18867936
-314.20798178
-314.19511350
-262.58276617
-262.52847390
-262.56466875
-262.71956782
-262.65583011
-262.69832192
-260.82503043
-260.75243083
-260.80083056
-260.51022799
-260.58600864
-260.53548821
-260.20282169
-260.21022753
-260.20529030
-260.09026928
-260.10399976
-260.09484611
-260.09586894
-260.10577485
-260.09917091
-260.09721579
-260.08477099
-260.09306752
-260.08714784
-260.12569241
-260.09999603
-260.08547597
-260.08113199
-260.08402798
-260.08309960
-260.09486914
-260.08702278
-260.08351127
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-260.08440241
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-260.08593687
-260.08327207
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-260.08325156
-260.09122567
-260.08590959
727.21381233
-9514.03520034
-23918.67730688
1540.16249032
43511.73251413
-44029.02481941
0.00705666
-3666.63827784
35089.17648374
-260.08324730
-260.09030395
-260.08559952
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
0.22941694 0.53895601 0.49473082
0.22304543 0.50434769 0.63091991
0.48678216 0.02225342 0.55718527
0.01565093 0.96701887 0.00671985
0.21412610 0.53156571 0.92464233
0.23579908 0.46281759 0.06489481
0.75489498 0.64113129 0.46820807
0.73916112 0.52226463 0.60898909
0.99683683 0.03884595 0.55963143
0.51209912 0.98197918 0.00149267
0.77032574 0.46709000 0.95748926
0.70854231 0.51660622 0.09272761
0.30115045 0.80495056 0.56608634
0.06877071 0.71591509 0.46584823
0.06404334 0.74071040 0.66080903
0.41785098 0.35796297 0.65701284
0.37962086 0.27442621 0.45605560
0.19474327 0.24161729 0.55938601
0.38193383 0.45295432 0.99785657
0.15077953 0.14717886 0.90913638
0.18368700 0.12037357 0.08729913
0.12344940 0.65482918 0.00090753
0.35149923 0.83938560 0.09963322
0.37718629 0.79412834 0.89635584
0.81831063 0.84791167 0.54999416
0.55007891 0.67942907 0.47963596
0.58216800 0.73868901 0.64999014
0.90031449 0.33458082 0.64948094
0.92228478 0.34774248 0.46897690
0.68980424 0.26369566 0.53130816
0.88848151 0.36799745 0.03116345
0.68415114 0.12508569 0.91746904
0.66261847 0.12927528 0.09165506
0.60230538 0.61140044 0.01600159
0.90050186 0.74280380 0.09875821
0.86389614 0.80247587 0.91627886
0.73497234 0.23455436 0.29346665
0.80219388 0.71148846 0.33699389
0.65385358 0.64144041 0.21955053
0.73044862 0.51973307 0.28368767
0.25615443 0.77122980 0.15533196
0.12922505 0.71984152 0.20784058
0.39174387 0.71212989 0.19855961
0.90223725 0.76675148 0.31700182
0.54876594 0.68315423 0.23410266
0.25402307 0.98372216 0.13804736
0.13247078 0.50349159 0.22779768
0.03123482 0.75356506 0.17770006
0.13499461 0.86592869 0.25316727
0.40186698 0.86051844 0.24277006
0.48215640 0.73736409 0.16093289
0.39129967 0.49623290 0.21873162
4.75569631 -0.41191389 -9.60112659
1.91721950 2.52490172 11.22409533
1.18386884 0.87910255 0.02326688
-6.59246167 5.76570385 0.14354258
7.11844725 -1.53096868 -12.61081831
3.04311219 3.40976392 7.66289899
0.15121428 -3.17007277 -5.00343255
-0.79822674 -0.44413821 5.68718673
0.45120698 1.15584736 0.92721388
-0.95328243 2.82704392 -2.77740774
-1.05636360 0.35766580 -9.82871456
5.67777492 1.05291141 9.66115033
0.93965680 0.39130003 0.30105892
-2.48268650 4.09908447 -0.21508240
0.30766016 1.55912148 -1.42217076
-1.11216062 -1.38232856 -1.24808732
-0.25095500 -0.24164065 0.89472999
-3.08082113 -4.82689830 -0.61271464
1.30397304 -2.34662347 -1.44530219
-1.60579333 -0.51270402 1.45376628
-6.17382553 -3.68362172 -0.00909128
-3.73366595 0.60897919 3.22022883
4.93566359 0.37328092 -9.94187386
-0.47148852 0.24877164 0.52705344
-0.13085310 -0.15637851 1.60816139
-0.35408010 2.43639605 0.08288964
0.02399262 1.58364969 -1.21686864
1.01729740 -2.10227999 -0.99211232
-0.49501504 -1.33792541 0.22289403
-1.91341531 -0.67810448 -0.68804608
4.02592100 -3.94027670 1.98658067
-2.19894897 0.31801959 1.20176258
-2.32865052 -2.52941364 -0.02080787
-1.76308544 1.18227675 -3.80186003
-0.51405897 1.82289386 0.37702768
2.00025059 -0.45782600 1.16774541
-0.31584939 8.53056754 -1.09051965
0.21967151 -1.23390246 -3.16255660
1.82863131 -0.83944090 3.90712160
0.22689214 -5.91388545 0.43242219
1.64190922 -6.24342916 7.06235792
-0.88626015 0.36730984 -1.21697512
-0.24045619 -1.47490709 2.32858644
-2.06989573 -0.46680975 0.80742843
1.69929550 -0.24984811 -0.13557057
-2.24367444 4.67341907 0.94952686
0.09073051 -0.33335538 0.10272338
-0.47439807 -0.04137415 0.02675902
0.26374764 0.46473830 0.49462476
0.03555800 0.56780943 1.10176812
-0.63782955 -0.06907132 0.74822524
0.01881069 -0.58141962 0.70634152
51.34370401 -19.78569864 7.78959917
-19.78569835 79.27942433 -16.00899221
7.78959871 -16.00899199 141.62785712
-260.08324730
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727.21381233
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1532.95007632
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196.54731915
196.57034262
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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
0.25363209 0.53476123 0.46952046
0.23280757 0.53006038 0.66039181
0.49281021 0.03120588 0.55724636
-0.01791670 0.02573472 0.00709676
0.25037195 0.51597488 0.89152921
0.25129406 0.49754140 0.08501583
0.75566494 0.60884841 0.45507020
0.73509669 0.51774169 0.62392234
0.99913429 0.05061668 0.56206608
0.50724518 0.01076878 -0.00580017
0.76494693 0.47073234 0.93168131
0.73745252 0.52732869 0.11809558
0.30593501 0.80893542 0.56687685
0.05612932 0.75765869 0.46528347
0.06560989 0.75658793 0.65707474
0.41218806 0.34388583 0.65373565
0.37834304 0.27196543 0.45840496
0.17905628 0.19246189 0.55777716
0.38857343 0.42905715 0.99406154
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