vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 06 22
06:44:41
MD VASP nVT 20000fs, 2fs, 298C MLFF 1*GPU
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
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0.00001000
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1.00000000
MD VASP nVT 20000fs, 2fs, 298C MLFF 1*GP
F
normal
400.00000000
644.87300000
0.00001000
38
12
753
-1
-1
1185.00000000
0
0
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0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000 -0.00050000
-100
2
F
0
2
1
1
F
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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 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
60
-5
2
400.00000000
T
F
0.00100000
0.00000000
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
70
160
160
140
F
10000
0
0
2
0.00000000
-0.02000000
0
2.00000000
0.30089250
1.00000000
298.00000000
298.00000000
1
10000
256
16.00000000
0
0.00001000
0
0.77000000 1.11000000 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
1
4
-1
T
F
F
F
F
F
3
-1
F
12.01100000 28.08500000 16.00000000 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
6.53291418
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
321
4
ion
element
atomtype
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
type
atomspertype
element
mass
valence
pseudopotential
52C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
56Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
108O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
105H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
16.00963904 0.00000000 0.00000000
0.00000000 16.00963904 0.00000000
0.00000000 0.00000000 13.63633478
3495.10908829
0.06246237 0.00000000 0.00000000
0.00000000 0.06246237 0.00000000
0.00000000 0.00000000 0.07333349
0.08709071 0.02803569 0.20650844
0.21441375 0.22336898 0.63122818
0.69451780 0.24068058 0.66819242
0.30042498 0.26191309 0.65532191
0.73368714 0.40684356 0.53328224
0.22490072 0.38463917 0.94716129
0.06481659 0.62963945 0.88347799
0.19968329 0.03741973 0.45581552
0.65383424 0.93237115 0.38846046
0.18859879 0.71706718 0.07786151
0.66860423 0.23867902 0.58541774
0.59771732 0.61790686 0.13195099
0.61282398 0.36788791 0.12842821
0.45686490 0.43568086 0.87255970
0.33208927 0.88984223 0.18117591
0.32132833 0.90062451 0.09479113
0.74013243 0.34826950 0.69511618
0.79962868 0.17083238 0.39594963
0.07857025 0.71185670 0.82701020
0.59172259 0.86116495 0.92885621
0.58109298 0.02099674 0.78232868
0.35261197 0.66631963 0.41957739
0.41336441 0.35014833 0.86564825
0.50677047 0.44031807 0.96881410
0.71375077 0.68683079 0.61447184
0.81463481 0.01404157 0.89783106
0.06942808 0.01127958 0.99173858
0.29688157 0.79645289 0.71353622
0.60531903 0.41111162 0.30524713
0.22616439 0.18654587 0.37937791
0.70200677 0.74231040 0.07502216
0.28060756 0.55487948 0.03303542
0.88712749 0.95744995 0.11076695
0.35164538 0.11061712 0.10248651
0.97854628 0.26082538 0.42661398
0.93640596 0.19846542 0.20629374
0.08759134 0.36148143 0.67416109
0.26278242 0.44304341 0.60056001
0.14163789 0.51302055 0.78020628
0.26880593 0.04457476 0.68305618
0.22793532 0.07475882 0.22573757
0.88457128 0.10618897 0.59033052
0.15516069 0.19559828 0.89657971
0.71468339 0.54286887 0.45176219
0.93654004 0.84702750 0.63882176
0.00894338 0.86478381 0.92281768
0.80742317 0.75282366 0.82911312
0.43296931 0.68369927 0.83180758
0.41654993 0.81584938 0.04055481
0.03689897 0.99873139 0.51839489
0.42416409 0.07181611 0.87675033
0.40726842 0.45789999 0.33666538
0.13239331 0.18659307 0.60778310
0.95435815 0.94979853 0.22341885
0.63440972 0.91822947 0.51118609
0.96097319 0.14408411 0.68576318
0.09568059 0.93652607 0.58678406
0.05518166 0.25459156 0.91779621
0.96570352 0.32192311 0.09404164
0.13674973 0.63695258 0.13395470
0.96067142 0.32965216 0.31646111
0.27845217 0.50393648 0.25827062
0.92471453 0.37475292 0.51247921
0.18843377 0.44090690 0.87390501
0.97223583 0.61107072 0.94231304
0.07215888 0.78085552 0.34377300
0.99901650 0.61330721 0.29457553
0.12218969 0.59914387 0.45986003
0.07430642 0.03101389 0.78919810
0.19571822 0.99207990 0.13552292
0.41943088 0.15877110 0.00550375
0.48218819 0.19471637 0.20622001
0.47047014 0.06205201 0.37268272
0.22516083 0.88685954 0.72774924
0.26815974 0.06981937 0.81764885
0.27156117 0.31262435 0.04104486
0.35519216 0.17062134 0.45526850
0.67770766 0.57402817 0.13949202
0.76296582 0.64724083 0.73069471
0.28985618 0.33481572 0.76285011
0.23430609 0.73968024 0.87781755
0.49516813 0.67395023 0.12280244
0.36884239 0.66740649 0.28309188
0.34537058 0.87678646 0.28662482
0.29972366 0.46779923 0.47431500
0.39712484 0.59141152 0.90598952
0.38586356 0.56145729 0.74825231
0.30841055 0.91386131 0.98929580
0.59728485 0.06721870 0.12356492
0.75817837 0.10647560 0.95085388
0.56803556 0.01236587 0.91935059
0.67406874 0.94735808 0.26614246
0.62843082 0.23575192 0.45593886
0.77291070 0.90700374 0.66551397
0.85699098 0.74208711 0.70480618
0.72642754 0.24336542 0.76916386
0.71602670 0.41033101 0.91214841
0.87515462 0.59570417 0.13028337
0.53638544 0.32035620 0.33820589
0.83491358 0.42087028 0.19349190
0.77703364 0.32746390 0.55121888
0.05898032 0.51452619 0.64157440
0.65491630 0.38076402 0.68361905
0.91644788 0.43385286 0.92486114
0.63333852 0.53542623 0.77271928
0.97354603 0.81513708 0.04063238
0.68644113 0.71932226 0.20902837
0.91648837 0.87349556 0.50663878
0.02789584 0.33203583 0.84205206
0.08407824 0.55673290 0.05971415
0.98734222 0.22731070 0.02184532
0.87584295 0.40715504 0.31809289
0.28401432 0.11637977 0.35372727
0.36102190 0.19371224 0.68038952
0.43361995 0.07816237 0.76786731
0.57620322 0.33825837 0.74702268
0.68095117 0.06305071 0.88587134
0.30175811 0.64340966 0.00696540
0.13392036 0.63143421 0.25636842
0.04366345 0.52784909 0.24736237
0.36298817 0.21273864 0.34333426
0.01106223 0.61247035 0.42881205
0.30713296 0.41615858 0.20012625
0.25597776 0.99272797 0.43974406
0.33202433 0.30930531 0.56784605
0.19570952 0.64327917 0.38986579
0.22473563 0.49812217 0.37888537
0.05691239 0.27301801 0.67266141
0.28601378 0.43807799 0.74499177
0.15678655 0.55332132 0.93758916
0.36208682 0.86052787 0.41874612
0.29239744 0.93044767 0.85710279
0.04969366 0.70697685 0.24390233
0.94293533 0.06656740 0.27377547
0.46659645 0.97202666 0.11555914
0.12439440 0.85804890 0.67599915
0.39816621 0.46170147 0.44345291
0.06457177 0.03091146 0.62522889
0.24321939 0.63931158 0.84610980
0.22523401 0.84010167 0.90956609
0.00165581 0.20286567 0.28483339
0.98744434 0.01263456 0.72463782
0.48175930 0.23920742 0.03306713
0.86250513 0.12272402 0.00418268
0.53800889 0.37508156 0.57325039
0.63245192 0.41375192 0.83872114
0.21726136 0.29448279 0.15800886
0.45757846 0.16401950 0.35120814
0.17842954 0.33655396 0.42760291
0.76913509 0.70493201 0.28205768
0.52401337 0.23912411 0.45686830
0.63477648 0.46830463 0.59950904
0.69645024 0.97608801 0.60319885
0.55525349 0.20426700 0.29300208
0.79958721 0.40690249 0.98559788
0.29999517 0.60618096 0.20222735
0.53514552 0.70472272 0.94490994
0.36241035 0.26506609 0.01828491
0.45358649 0.72963887 0.22974636
0.55218389 0.40532547 0.10915135
0.86097297 0.61103263 0.72942969
0.48875537 0.55772107 0.72777110
0.77808593 0.51897329 0.14913091
0.72394724 0.46630217 0.75525158
0.51495318 0.03272042 0.63906896
0.61272772 0.61028455 0.69076989
0.22999247 0.78097951 0.03315277
0.49317378 0.11393516 0.11219273
0.77840763 0.62147313 0.09588877
0.39134971 0.26497308 0.20519955
0.48640134 0.96146459 0.96715628
0.28300061 0.56518871 0.76873492
0.75767289 0.79305529 0.66960784
0.20770388 0.01508171 0.89427811
0.07444467 0.92959293 0.04525719
0.36081692 0.79545661 0.95546866
0.58800304 0.96255904 0.17854391
0.65681340 0.12739429 0.19508720
0.04094626 0.07579942 0.14396449
0.64465985 0.05931459 0.00174640
0.82317421 0.91025429 0.47239066
0.66557323 0.31797083 0.39408191
0.87233606 0.17714631 0.38992174
0.66010145 0.14760977 0.40163529
0.77266753 0.94881452 0.22623598
0.87448120 0.13524707 0.75409718
0.13328261 0.98025781 0.26900937
0.76660318 0.24698081 0.89550330
0.75384882 0.55418417 0.55079250
0.86630780 0.35395123 0.87206351
0.02860666 0.31960456 0.20769904
0.89314966 0.48439505 0.10418534
0.89420178 0.54158188 0.88646237
0.86401377 0.32572970 0.12179758
0.96407759 0.43538459 0.42392983
0.74472412 0.37576837 0.16129519
0.88731241 0.61451351 0.26278693
0.87659833 0.40375390 0.73733924
0.55873315 0.85309488 0.54749969
0.15239040 0.53728531 0.56783164
0.85443637 0.32999813 0.40118876
0.99466330 0.41463037 0.02156123
0.56541089 0.52220626 0.88035911
0.00278036 0.59282939 0.68880532
0.52559199 0.89042971 0.85889104
0.95104282 0.65981771 0.06196705
0.04043884 0.82014080 0.15020111
0.49348167 0.03034075 0.54517942
0.61365253 0.73394321 0.46703127
0.02983363 0.14046465 0.57746422
0.44142839 0.67278720 0.01768855
0.07125598 0.69800755 0.56600331
0.99947996 0.85899635 0.41493091
0.88124168 0.76643016 0.04584924
0.93126069 0.69960288 0.77545783
0.85682890 0.94885216 0.71944076
0.12110368 0.75172212 0.86811081
0.10542062 0.69815913 0.75528522
0.01912093 0.74377536 0.81760055
0.63373804 0.91273468 0.94579889
0.56244881 0.83907348 0.99614561
0.62704097 0.81042004 0.89544423
0.53470797 0.98198717 0.74602936
0.57273125 0.08587829 0.75967954
0.64351627 0.00007916 0.76188943
0.34625605 0.60204816 0.44475925
0.40611050 0.69529058 0.45554821
0.29615096 0.70108031 0.43757209
0.35326158 0.35300878 0.90308220
0.40365276 0.33411586 0.78886491
0.45240937 0.30276780 0.90016660
0.50655821 0.50434857 0.99600003
0.47815438 0.39937703 0.02305905
0.57091100 0.42046709 0.95553643
0.76223205 0.69831078 0.55998289
0.67019978 0.64037187 0.58660878
0.68027639 0.74475237 0.62942403
0.85965788 0.03541226 0.84343336
0.84720520 0.98083604 0.95615710
0.76972445 0.97227279 0.86311862
0.09296031 0.00335230 0.91743808
0.00462853 0.03206649 0.98902280
0.10702669 0.05776620 0.02990469
0.33558154 0.80537161 0.64867737
0.33623718 0.79155725 0.77806764
0.26007997 0.73961456 0.70541140
0.57146061 0.45341658 0.25688676
0.62338083 0.44421124 0.37172992
0.66107504 0.38831725 0.26800643
0.24393218 0.21254539 0.45016389
0.23018103 0.23496376 0.32338505
0.16232777 0.16315194 0.38324630
0.70408006 0.80965874 0.06387585
0.76053169 0.71468987 0.05038604
0.65038311 0.71592968 0.03311226
0.23197909 0.55443205 0.08896093
0.25836737 0.52228129 0.96795237
0.33611607 0.52360180 0.06114807
0.85109542 0.01519352 0.11316994
0.92662755 0.95730497 0.04568883
0.84467913 0.90427945 0.10813034
0.37875324 0.05146239 0.12602089
0.28943912 0.09963178 0.07270500
0.34738507 0.15281163 0.16491189
0.02171045 0.29154742 0.47679639
0.91932706 0.24978718 0.46384322
0.00496664 0.20139614 0.40317462
0.90440881 0.25826754 0.20116235
0.96600494 0.18412707 0.13640719
0.89140626 0.14978182 0.22423029
0.10853598 0.37911018 0.60100768
0.03706464 0.40270779 0.69700669
0.13946013 0.36690342 0.72557050
0.09468541 0.97750508 0.38118461
0.05509622 0.08571302 0.41249929
0.98865529 0.99123932 0.42026824
0.29703313 0.38983445 0.62919548
0.27214383 0.49676311 0.64757077
0.19629525 0.42791169 0.59719888
0.15437840 0.57754371 0.80069964
0.16900331 0.50019111 0.70861511
0.07436377 0.50312566 0.77700267
0.32012203 0.00193023 0.66711115
0.20980386 0.01526331 0.66298208
0.27687304 0.10190819 0.64103391
0.28054083 0.05209474 0.26879242
0.24621092 0.13108395 0.18635234
0.17574965 0.08897696 0.27436122
0.83196422 0.14923069 0.58621534
0.91539243 0.10319806 0.51921184
0.86202457 0.04418889 0.61038178
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