vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 02 17
22:20:31
Sn_DMA_(OH)3 + H2O
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 0.32000000 0.75000000 0.77000000
Auto
1
0.20000000
1
F
F
1
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
0.56379162 0.50747343 0.55036016
0.43205477 0.56113433 0.53809224
0.57066684 0.38194602 0.48270482
0.65739217 0.59795593 0.49193112
0.66733246 0.41439111 0.64614989
0.38512501 0.50989483 0.54647218
0.53665387 0.38643884 0.42169207
0.60707544 0.63093954 0.69883321
0.50987297 0.58587885 0.74984242
0.61548699 0.57407285 0.80264996
0.55982932 0.39305214 0.79011322
0.52285477 0.36558171 0.68074002
0.46799492 0.45098000 0.74222475
0.62316045 0.65308752 0.46563538
0.66157811 0.34469236 0.64625144
0.72748487 0.43285419 0.67678876
0.59589151 0.48851486 0.68959548
0.58096790 0.57606702 0.73869486
0.53207213 0.41967509 0.72842624
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
1 1 1
0.00000000 0.00000000 0.00000000
1.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
1.00000000
Sn_DMA_(OH)3 + H2O
F
normal
400.00000000
644.87300000
0.00001000
38
11
44
-1
-1
62.00000000
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
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
0.00000006
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
80
80
80
160
160
160
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 0.32000000 0.75000000 0.77000000
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 1.00000000 14.00100000 12.01100000
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
106.57894737
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
19
5
ion
element
atomtype
Sn 1
O 2
O 2
O 2
O 2
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
N 4
C 5
C 5
type
atomspertype
element
mass
valence
pseudopotential
1Sn 118.71000000 14.00000000 PAW_PBE Sn_d 06Sep2000
4O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
11H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
1N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
2C 12.01100000 4.00000000 PAW_PBE C 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
0.56379162 0.50747343 0.55036016
0.43205477 0.56113433 0.53809224
0.57066684 0.38194602 0.48270482
0.65739217 0.59795593 0.49193112
0.66733246 0.41439111 0.64614989
0.38512501 0.50989483 0.54647218
0.53665387 0.38643884 0.42169207
0.60707544 0.63093954 0.69883321
0.50987297 0.58587885 0.74984242
0.61548699 0.57407285 0.80264996
0.55982932 0.39305214 0.79011322
0.52285477 0.36558171 0.68074002
0.46799492 0.45098000 0.74222475
0.62316045 0.65308752 0.46563538
0.66157811 0.34469236 0.64625144
0.72748487 0.43285419 0.67678876
0.59589151 0.48851486 0.68959548
0.58096790 0.57606702 0.73869486
0.53207213 0.41967509 0.72842624
4.81390216
3953.25093529
-7469.59504449
238.18312365
3400.53107330
-3447.38424979
-0.02661169
-539.12474463
4318.15166039
458.80004420
458.82665588
458.80891476
91.46142359
91.41169978
91.44484899
-80.56389478
-80.57733427
-80.56837461
-104.14260598
-104.15420179
-104.14647125
-104.73923790
-104.75083371
-104.74310317
-93.20298345
-93.11214330
-93.17270340
-93.12208981
-93.13368562
-93.12595508
-92.31114347
-92.35697026
-92.32641906
-92.71820448
-92.75125183
-92.72922026
-91.97156422
-92.01876323
-91.98729722
-92.06305006
-92.11251949
-92.07953987
-92.00431570
-92.02296138
-92.01053093
-91.99791345
-91.94189054
-91.97923915
-92.00635402
-91.99577272
-92.00282692
-92.00686611
-91.96295940
-91.99223054
-92.01120312
-91.97455993
-91.99898873
-92.01808496
-91.97579694
-92.00398895
-92.02065635
-91.99436925
-92.01189398
-92.02348218
-91.98928745
-92.01208393
-92.02535928
-91.99163015
-92.01411624
-92.02624232
-91.99202006
-92.01483490
-92.02663324
-91.99412593
-92.01579747
-92.02677764
-91.99340027
-92.01565185
-92.02687818
-91.99371862
-92.01582499
-92.02690893
-91.99359744
-92.01580510
-92.02693235
-91.99367846
-92.01584772
4.81390216
3953.25093529
-7672.15632023
247.86945017
5250.89062163
-5297.41808371
-0.03325266
-897.39585073
4318.15166039
-92.02693768
-91.99368502
-92.01585346
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
0.56379162 0.50747343 0.55036016
0.43205477 0.56113433 0.53809224
0.57066684 0.38194602 0.48270482
0.65739217 0.59795593 0.49193112
0.66733246 0.41439111 0.64614989
0.38512501 0.50989483 0.54647218
0.53665387 0.38643884 0.42169207
0.60707544 0.63093954 0.69883321
0.50987297 0.58587885 0.74984242
0.61548699 0.57407285 0.80264996
0.55982932 0.39305214 0.79011322
0.52285477 0.36558171 0.68074002
0.46799492 0.45098000 0.74222475
0.62316045 0.65308752 0.46563538
0.66157811 0.34469236 0.64625144
0.72748487 0.43285419 0.67678876
0.59589151 0.48851486 0.68959548
0.58096790 0.57606702 0.73869486
0.53207213 0.41967509 0.72842624
-0.28501754 0.31732444 -1.39282000
-0.68114264 -2.21015316 0.34720038
-1.33913961 1.28302994 -1.50501028
-2.20348121 1.10826291 -0.26798236
7.75818303 -7.45097795 -1.94637300
1.90518441 1.87359203 -0.34236987
1.24829660 0.00804504 2.41404000
0.17806447 0.22498235 -0.10151823
-0.53249496 0.49842164 0.30584447
0.16336355 -0.06280921 0.34360571
0.17569760 -0.09627086 0.33967610
-0.12661782 -0.26817774 -0.08716646
-0.42210005 0.01761522 0.15457631
1.13493431 -2.18763889 1.06411338
1.30588353 0.78176504 -0.49592546
-2.03300454 -1.13470278 -1.28402080
-6.47416687 6.56476823 3.22562935
-0.43604042 -0.39964617 -0.24187090
0.66359815 1.13256993 -0.52962834
-1.71015615 -5.56423099 -2.66689191
-5.56423101 -1.64335484 2.62859276
-2.66689189 2.62859276 -2.93494133
-92.02693768
-91.99368502
-92.01585346
4.81390216
3903.16414786
-7531.53001239
249.84516245
5250.89210405
-5297.41934664
0.02616536
-968.35227339
4318.15166039
-70.40849015
-70.43465551
-70.41721194
-90.19220235
-90.20810587
-90.19750352
-88.23295171
-88.25573898
-88.24054746
-87.57996423
-87.58585853
-87.58192899
-87.57315980
-87.60386263
-87.58339408
-87.57095702
-87.52551007
-87.55580804
-87.55554118
-87.58251455
-87.56453230
-87.56063286
-87.57665526
-87.56597366
-87.56212042
-87.57206075
-87.56543386
-87.56432808
-87.57356743
-87.56740786
-87.56575888
-87.57554447
-87.56902075
-87.56760288
-87.57802568
-87.57107714
-87.56850950
-87.57830114
-87.57177338
-87.56899798
-87.57845411
-87.57215003
-87.56930637
-87.57881233
-87.57247502
-87.56946169
-87.57896178
-87.57262838
-87.56953147
-87.57905180
-87.57270492
-87.56955356
-87.57906509
-87.57272407
-87.56956781
-87.57907315
-87.57273625
4.81390216
3903.16414786
-7580.05927089
253.00654606
5984.34512861
-6031.88810328
0.00951046
-939.11309580
4318.15166039
-87.56957443
-87.57908489
-87.57274459
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
0.56287495 0.50849400 0.54588060
0.42986409 0.55402609 0.53920890
0.56635993 0.38607247 0.47786444
0.65030538 0.60152030 0.49106924
0.69228415 0.39042745 0.63989001
0.39125242 0.51592063 0.54537106
0.54066861 0.38646471 0.42945605
0.60764813 0.63166312 0.69850671
0.50816037 0.58748186 0.75082607
0.61601240 0.57387084 0.80375506
0.56039439 0.39274252 0.79120568
0.52244754 0.36471920 0.68045968
0.46663737 0.45103665 0.74272189
0.62681060 0.64605169 0.46905776
0.66577806 0.34720665 0.64465646
0.72094637 0.42920479 0.67265912
0.57506944 0.50962832 0.69996967
0.57956552 0.57478169 0.73791696
0.53420638 0.42331764 0.72672286
-0.42485661 -0.11755615 0.46574906
11.11341549 9.64531715 -1.77648663
6.46511081 1.01666613 12.85545815
4.89795222 -11.73580652 5.90242876
9.63112190 15.73455198 -8.25678214
-9.69396394 -9.88414812 1.53964447
-6.42588398 0.33620891 -11.92807916
-0.03689739 0.11004749 0.60728552
-1.24275267 2.55077621 1.80864616
0.19292011 0.23822957 0.22422607
0.05743903 0.70895838 -0.75673538
0.65984086 1.35059239 -0.03147508
-0.40323377 -0.93512253 0.45030330
-5.87167736 10.65388279 -5.22748640
-11.48067346 -19.38056310 3.41057731
2.41265491 3.20939614 4.25309721
2.33161503 -23.29436019 -15.52892220
-0.73689262 18.36652936 10.60661483
-1.44523855 1.42640011 1.38193615
5.09240711 3.72360985 1.94140183
3.72360987 17.12474813 4.20171008
1.94140183 4.20171008 5.23607869
-87.56957443
-87.57908489
-87.57274459
4.81390216
3919.77538141
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250.88999396
5984.34708458
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0.01161646
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4318.15166039
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3375.00000000
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0.56343562 0.50786978 0.54862046
0.43120399 0.55837374 0.53852591
0.56899419 0.38354858 0.48082499
0.65463992 0.59934020 0.49159640
0.67702280 0.40508449 0.64371878
0.38750467 0.51223503 0.54604454
0.53821305 0.38644889 0.42470732
0.60729785 0.63122055 0.69870641
0.50920786 0.58650140 0.75022443
0.61569104 0.57399440 0.80307914
0.56004877 0.39293189 0.79053749
0.52269662 0.36524674 0.68063114
0.46746770 0.45100200 0.74241782
0.62457804 0.65035506 0.46696451
0.66320922 0.34566882 0.64563201
0.72494555 0.43143689 0.67518496
0.58780497 0.49671456 0.69362444
0.58042327 0.57556784 0.73839275
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1.72903203 0.41518750 -0.22912006
0.36779307 1.22227974 1.50923663
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0.05483299 0.06739130 0.16821873
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0.03165058 -0.01483451 0.18156704
0.13541453 0.21998808 -0.10822175
0.20927253 0.37504513 0.00397546
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0.59676676 -3.38716673 0.39985133
0.75080231 -0.43670035 0.76952143
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0.65156183 0.59527641 0.49421312
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