vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 03 20
20:35:20
tertiary + HBr + SnO2
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
2
0.00001000
-0.02000000
800
2
1
400.00000000
1.41000000 0.73000000 0.77000000 0.32000000 1.14000000
Auto
1
0.20000000
1
F
F
1
4.73727000 0.00000000 0.00000000
0.00000000 4.73727000 0.00000000
0.00000000 0.00000000 22.37276000
502.08337334
0.21109204 0.00000000 0.00000000
0.00000000 0.21109204 0.00000000
0.00000000 0.00000000 0.04469721
0.49999846 0.49999961 0.42872590
0.50000000 0.50000000 0.57127591
0.00000004 0.00000000 0.50000011
0.99999957 0.99999991 0.99999944
0.50000000 0.50000000 0.92872408
0.50081963 0.50030464 0.07093015
0.69304022 0.69304043 0.50000016
0.19295549 0.80704511 0.42875644
0.19295546 0.80704454 0.57124423
0.80704454 0.19295546 0.57124423
0.80704440 0.19295483 0.42875649
0.30695972 0.30695957 0.50000013
0.69304217 0.30695799 0.99999881
0.19295546 0.19295546 0.92875577
0.19295458 0.19295611 0.07124092
0.30695816 0.69304158 0.99999900
0.80704668 0.80704599 0.07124184
0.80704454 0.80704454 0.92875577
0.50871941 0.49944006 0.16816062
0.45483440 0.79026871 0.19110326
0.27642491 0.31285478 0.19135312
0.61389630 0.93478839 0.17349767
0.46184110 0.79037240 0.23978697
0.24651902 0.85285135 0.17592436
0.71239996 0.42339859 0.18407327
0.07310243 0.39180883 0.17564916
0.27958108 0.31154254 0.24003546
0.30913854 0.10838284 0.17517922
0.20221600 0.52345499 0.31610856
0.51040751 0.52345752 0.31610917
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
7 7 2
0.00000000 0.00000000 0.00000000
0.14285714 0.00000000 0.00000000
0.00000000 0.14285714 0.00000000
0.00000000 0.00000000 0.50000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.14285714 0.00000000 0.00000000
0.00000000 0.14285714 0.00000000
0.28571429 0.00000000 0.00000000
0.00000000 0.28571429 0.00000000
0.42857143 0.00000000 0.00000000
0.00000000 0.42857143 0.00000000
0.14285714 0.14285714 0.00000000
-0.14285714 0.14285714 0.00000000
0.28571429 0.14285714 0.00000000
-0.14285714 0.28571429 0.00000000
-0.28571429 0.14285714 0.00000000
0.14285714 0.28571429 0.00000000
0.42857143 0.14285714 0.00000000
-0.14285714 0.42857143 0.00000000
-0.42857143 0.14285714 0.00000000
0.14285714 0.42857143 0.00000000
0.28571429 0.28571429 0.00000000
-0.28571429 0.28571429 0.00000000
0.42857143 0.28571429 0.00000000
-0.28571429 0.42857143 0.00000000
-0.42857143 0.28571429 0.00000000
0.28571429 0.42857143 0.00000000
0.42857143 0.42857143 0.00000000
-0.42857143 0.42857143 0.00000000
0.00000000 0.00000000 0.50000000
0.14285714 0.00000000 0.50000000
0.00000000 0.14285714 0.50000000
0.28571429 0.00000000 0.50000000
0.00000000 0.28571429 0.50000000
0.42857143 0.00000000 0.50000000
0.00000000 0.42857143 0.50000000
0.14285714 0.14285714 0.50000000
-0.14285714 0.14285714 0.50000000
0.28571429 0.14285714 0.50000000
-0.14285714 0.28571429 0.50000000
-0.28571429 0.14285714 0.50000000
0.14285714 0.28571429 0.50000000
0.42857143 0.14285714 0.50000000
-0.14285714 0.42857143 0.50000000
-0.42857143 0.14285714 0.50000000
0.14285714 0.42857143 0.50000000
0.28571429 0.28571429 0.50000000
-0.28571429 0.28571429 0.50000000
0.42857143 0.28571429 0.50000000
-0.28571429 0.42857143 0.50000000
-0.42857143 0.28571429 0.50000000
0.28571429 0.42857143 0.50000000
0.42857143 0.42857143 0.50000000
-0.42857143 0.42857143 0.50000000
0.01020408
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.01020408
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
0.02040816
tertiary + HBr + SnO2
F
normal
400.00000000
644.87300000
0.00001000
38
11
112
-1
-1
183.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
-5
2
400.00000000
T
F
0.00100000
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
112
48
48
224
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 1.14000000
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
4
4
-1
T
F
F
F
F
F
3
-1
F
118.71000000 16.00000000 12.01100000 1.00000000 79.90400000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 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
10.04166747
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
60
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
30
5
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
C 3
C 3
C 3
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
Br 5
type
atomspertype
element
mass
valence
pseudopotential
6Sn 118.71000000 14.00000000 PAW_PBE Sn_d 06Sep2000
12O 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
1Br 79.90400000 7.00000000 PAW_PBE Br 06Sep2000
4.73727000 0.00000000 0.00000000
0.00000000 4.73727000 0.00000000
0.00000000 0.00000000 22.37276000
502.08337334
0.21109204 0.00000000 0.00000000
0.00000000 0.21109204 0.00000000
0.00000000 0.00000000 0.04469721
0.49999846 0.49999961 0.42872590
0.50000000 0.50000000 0.57127591
0.00000004 0.00000000 0.50000011
0.99999957 0.99999991 0.99999944
0.50000000 0.50000000 0.92872408
0.50081963 0.50030464 0.07093015
0.69304022 0.69304043 0.50000016
0.19295549 0.80704511 0.42875644
0.19295546 0.80704454 0.57124423
0.80704454 0.19295546 0.57124423
0.80704440 0.19295483 0.42875649
0.30695972 0.30695957 0.50000013
0.69304217 0.30695799 0.99999881
0.19295546 0.19295546 0.92875577
0.19295458 0.19295611 0.07124092
0.30695816 0.69304158 0.99999900
0.80704668 0.80704599 0.07124184
0.80704454 0.80704454 0.92875577
0.50871941 0.49944006 0.16816062
0.45483440 0.79026871 0.19110326
0.27642491 0.31285478 0.19135312
0.61389630 0.93478839 0.17349767
0.46184110 0.79037240 0.23978697
0.24651902 0.85285135 0.17592436
0.71239996 0.42339859 0.18407327
0.07310243 0.39180883 0.17564916
0.27958108 0.31154254 0.24003546
0.30913854 0.10838284 0.17517922
0.20221600 0.52345499 0.31610856
0.51040751 0.52345752 0.31610917
329.54402296
1824.72662451
-18106.22841998
744.93092687
14209.60429922
-14450.17886768
-0.00746887
481.78009987
17455.44151693
2489.61273384
2489.62020270
2489.61522346
318.26323105
318.26418214
318.26354808
-144.58006385
-144.56685503
-144.57566091
-185.40556352
-185.38547021
-185.39886575
-187.03030772
-187.00994482
-187.02352008
-156.95409102
-156.91692326
-156.94170176
-157.78662376
-157.75061084
-157.77461946
-156.14010057
-156.13299996
-156.13773370
-155.30935666
-155.32068842
-155.31313391
-155.13781844
-155.14637939
-155.14067209
-155.12656239
-155.13738701
-155.13017060
-155.02274430
-155.05297867
-155.03282243
-155.01510326
-155.03802635
-155.02274429
-155.01278786
-155.03759539
-155.02105704
-155.01122905
-155.03336456
-155.01860755
-155.00809076
-155.03453629
-155.01690594
-155.00810508
-155.03238308
-155.01619775
-155.01001458
-155.03767859
-155.01923591
-155.00975707
-155.03370023
-155.01773812
-155.01075773
-155.03683955
-155.01945167
-155.01155120
-155.03689236
-155.01999825
-155.01169084
-155.03719365
-155.02019178
-155.01180993
-155.03719919
-155.02027302
-155.01184379
-155.03732657
-155.02033805
329.54402296
1824.72662451
-18424.98634847
760.86135605
20786.41130416
-21024.95101331
0.02548902
-1862.08480234
17455.44151693
-155.01185050
-155.03733952
-155.02034684
4.73727000 0.00000000 0.00000000
0.00000000 4.73727000 0.00000000
0.00000000 0.00000000 22.37276000
502.08337334
0.21109204 0.00000000 0.00000000
0.00000000 0.21109204 0.00000000
0.00000000 0.00000000 0.04469721
0.49999846 0.49999961 0.42872590
0.50000000 0.50000000 0.57127591
0.00000004 0.00000000 0.50000011
0.99999957 0.99999991 0.99999944
0.50000000 0.50000000 0.92872408
0.50081963 0.50030464 0.07093015
0.69304022 0.69304043 0.50000016
0.19295549 0.80704511 0.42875644
0.19295546 0.80704454 0.57124423
0.80704454 0.19295546 0.57124423
0.80704440 0.19295483 0.42875649
0.30695972 0.30695957 0.50000013
0.69304217 0.30695799 0.99999881
0.19295546 0.19295546 0.92875577
0.19295458 0.19295611 0.07124092
0.30695816 0.69304158 0.99999900
0.80704668 0.80704599 0.07124184
0.80704454 0.80704454 0.92875577
0.50871941 0.49944006 0.16816062
0.45483440 0.79026871 0.19110326
0.27642491 0.31285478 0.19135312
0.61389630 0.93478839 0.17349767
0.46184110 0.79037240 0.23978697
0.24651902 0.85285135 0.17592436
0.71239996 0.42339859 0.18407327
0.07310243 0.39180883 0.17564916
0.27958108 0.31154254 0.24003546
0.30913854 0.10838284 0.17517922
0.20221600 0.52345499 0.31610856
0.51040751 0.52345752 0.31610917
0.07588304 -0.09504749 3.79781976
-0.00071672 -0.00112084 -1.78621138
-0.00364726 -0.00114437 -0.45159800
0.01181438 -0.00058283 0.82364723
-0.00274545 0.00352611 1.84943100
0.14287843 -0.13211960 -0.21905768
0.34192130 0.34989389 -0.00426369
1.04402444 -1.16820414 -1.44755007
1.18632093 -1.18264910 1.69126851
-1.18802320 1.18439734 1.69382790
-1.08243192 1.17437867 -1.44082564
-0.35880917 -0.36758273 0.01998394
0.20714653 -0.21444515 -0.14376716
1.22225148 1.22143917 -1.70846467
0.22745901 0.18208755 0.13397116
-0.20813485 0.20010460 -0.12491434
-0.10944155 -0.12615715 0.38313989
-1.22561001 -1.22584367 -1.70707216
-0.59568093 -0.20400913 1.15761857
1.07424932 -1.32432423 -1.08391654
-0.38260471 2.03728166 -0.47303241
0.20651894 0.12878196 0.02765699
-0.16396038 0.59796528 -0.21486053
-0.31816827 -1.00700046 0.04771140
0.39115368 -0.22283398 -0.35904444
-0.13267781 0.04424577 0.03684647
-0.22308253 -0.36154558 0.00265062
-0.60769016 0.64178795 -0.33304145
0.32955776 0.20386852 0.16816637
0.14224567 -0.33514805 -0.33611966
-29.52001911 0.83088039 2.34769457
0.83088032 2.90293050 -0.71526351
2.34769452 -0.71526379 37.71142688
-155.01185050
-155.03733952
-155.02034684
329.54402296
2037.78945901
-18626.78203333
761.61807540
20786.39785183
-21024.93968646
0.04792776
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17455.44151693
-153.74021206
-153.78813982
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-156.44612268
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329.54402296
2037.78945901
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761.91321674
21259.12877663
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0.02834120
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17455.44151693
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4.73727000 0.00000000 0.00000000
0.00000000 4.73727000 0.00000000
0.00000000 0.00000000 22.37276000
502.08337334
0.21109204 0.00000000 0.00000000
0.00000000 0.21109204 0.00000000
0.00000000 0.00000000 0.04469721
0.50077123 0.49903168 0.43691518
0.49999270 0.49998859 0.56742428
-0.00003710 -0.00001165 0.49902632
0.00011988 0.99999397 0.00177548
0.49997204 0.50003591 0.93271203
0.50227465 0.49895918 0.07045779
0.69652222 0.69660362 0.49999097
0.20358746 0.79514854 0.42563507
0.20503653 0.79500087 0.57489113
0.79494614 0.20501694 0.57489665
0.79602130 0.20491428 0.42564962
0.30330574 0.30321624 0.50004322
0.69515168 0.30477416 0.99968880
0.20540243 0.20539416 0.92507179
0.19527094 0.19481042 0.07152980
0.30483859 0.69507937 0.99972965
0.80593217 0.80576125 0.07206801
0.79456337 0.79456099 0.92507479
0.50265321 0.49736250 0.17065681
0.46577417 0.77678227 0.18876600
0.27252860 0.33360172 0.19033311
0.61599941 0.93609986 0.17355731
0.46017139 0.79646186 0.23932366
0.24327891 0.84259642 0.17602724
0.71638333 0.42112933 0.18329906
0.07175129 0.39225941 0.17572861
0.27730929 0.30786069 0.24004118
0.30295004 0.11491858 0.17446108
0.20557210 0.52553111 0.31647118
0.51185609 0.52004449 0.31538439
-0.04677294 0.08134021 -2.75679484
-0.00511733 0.00788122 1.52865312
-0.00131826 -0.01854035 -0.16075082
0.02024267 -0.04525146 -0.99678021
-0.02761990 0.01033439 -0.68532454
0.09502998 -0.04732587 -0.00659875
1.22768585 1.25571655 0.87327279
0.07043531 -0.17242286 -0.09136280
0.20956042 -0.21071770 0.39226584
-0.20691980 0.20681966 0.38675787
0.02867368 0.04470375 -0.08706119
-1.23454561 -1.24902124 0.86806671
0.53506096 -0.52507930 0.59205596
0.12596459 0.11715244 -0.54277989
0.25923890 0.26524078 0.26621632
-0.45974362 0.45630267 0.66567429
-0.21331515 -0.24822249 0.47755188
-0.11570919 -0.11738684 -0.52330364
2.47955365 -0.82718883 -0.88972151
-1.26754896 3.28514531 1.11412032
-0.20766479 -3.60677090 1.29171226
0.31327878 -0.14553919 -0.27514388
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