vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 07 10
19:25:06
(C66N6O15H31)2 (P1)_PMDAODA_6_MT
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
2
0.00001000
-0.02000000
800
2
1
400.00000000
0.77000000 0.75000000 0.73000000 0.32000000
Auto
1
0.20000000
1
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F
1
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2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
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31
32
33
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35
36
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39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
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56
57
58
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60
61
62
63
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71
72
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85
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102
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111
112
113
114
115
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121
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123
124
125
126
127
128
129
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131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
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149
150
151
152
153
154
155
156
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161
162
163
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167
168
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172
173
174
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177
178
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180
181
182
183
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185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
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227
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230
231
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(C66N6O15H31)2 (P1)_PMDAODA_6_MT
F
normal
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400.00000000
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4
ion
element
atomtype
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C 1
C 1
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C 1
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C 1
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C 1
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N 2
N 2
N 2
N 2
N 2
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N 2
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N 2
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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
132C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
12N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
30O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
62H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
14.70100846 0.00000000 0.03675252
0.00000000 14.70100846 0.00000000
0.03675252 0.00000000 14.70100846
3177.15694186
0.06802297 0.00000000 -0.00017006
0.00000000 0.06802254 0.00000000
-0.00017006 0.00000000 0.06802297
0.15332053 0.78194321 0.21233667
0.07330461 0.73220991 0.25108034
0.10597343 0.66086084 0.30539986
0.20768839 0.66281034 0.30287821
0.04830030 0.59773745 0.34636978
0.95619214 0.60961187 0.32758917
0.92335483 0.68043203 0.27286841
0.98093005 0.74498813 0.23406941
0.82376396 0.66635308 0.25874795
0.87847969 0.54984614 0.35245359
0.71860770 0.53505394 0.29468458
0.72295637 0.44031437 0.28357163
0.64378802 0.39007241 0.27428475
0.55866297 0.43278433 0.27759266
0.55371669 0.52762239 0.28475671
0.63379483 0.57835341 0.29355237
0.39783851 0.39094389 0.25712392
0.37289187 0.45012848 0.18735241
0.28222749 0.45480492 0.16038948
0.21598563 0.40150991 0.20373848
0.24147270 0.34374401 0.27536826
0.33215430 0.33809782 0.30123499
0.08111375 0.48133884 0.13387105
0.98680383 0.45314470 0.11027325
0.97541104 0.36224921 0.13607748
0.06166938 0.32986328 0.17813215
0.89366020 0.31579484 0.12393445
0.82369999 0.36745358 0.08618227
0.83487015 0.45821761 0.06091493
0.91706864 0.50429785 0.07120041
0.74644614 0.49245552 0.02580161
0.72747050 0.34137628 0.06966115
0.58769308 0.42552290 0.01394369
0.53412231 0.34652113 0.00854104
0.44321244 0.35077704 0.98184786
0.40433744 0.43427873 0.95905115
0.45535561 0.51382151 0.96924140
0.54585800 0.50998800 0.99679570
0.26491388 0.37482186 0.89535731
0.29853655 0.31799221 0.82691157
0.24303221 0.25062431 0.78979651
0.15321662 0.24046935 0.82002541
0.11908198 0.29926110 0.88688255
0.17483242 0.36596648 0.92422801
0.08872127 0.15125858 0.68851514
0.01343991 0.08405410 0.68006562
0.98184533 0.06266308 0.76744266
0.03204125 0.12028774 0.83402048
0.91059131 0.00179220 0.78219896
0.87152065 0.96634421 0.70322595
0.90060280 0.99064680 0.61612210
0.97300870 0.04999293 0.60150491
0.83958580 0.94645216 0.54842963
0.79093963 0.90565000 0.69414314
0.70207523 0.84335905 0.56072820
0.66771833 0.86397157 0.47390864
0.59741193 0.81238303 0.43681002
0.55932156 0.74071429 0.48647265
0.59194914 0.72089749 0.57339340
0.66355665 0.77110068 0.60973342
0.42549069 0.64499712 0.49199374
0.36368013 0.69467575 0.54415273
0.28672702 0.65188462 0.57921538
0.27288256 0.55881578 0.56386497
0.33781787 0.50850272 0.51591287
0.41391042 0.55170096 0.47977860
0.14801147 0.53162560 0.67946324
0.06544566 0.47222548 0.68033455
0.06540695 0.42106493 0.60004123
0.14377294 0.44967910 0.54333457
0.00126079 0.35413030 0.58146181
0.93631512 0.34224693 0.64914409
0.93296059 0.39576968 0.72792921
0.99805622 0.46243866 0.74655549
0.85288565 0.36559545 0.78272603
0.86339048 0.27299320 0.65423726
0.73301147 0.24358844 0.75903774
0.72719237 0.15035986 0.74022073
0.64698541 0.10283849 0.75682487
0.57233147 0.14901293 0.79199112
0.57807030 0.24134726 0.81285710
0.65836498 0.28881084 0.79692434
0.45967180 0.08526648 0.88885205
0.51280823 0.09898189 0.96638909
0.47629686 0.08100957 0.05181061
0.38778594 0.04722457 0.06025076
0.33543297 0.03163061 0.98208082
0.37119895 0.05128283 0.89669315
0.40386498 0.99397999 0.22065890
0.34237672 0.98954888 0.30033767
0.25410103 0.01005817 0.27105286
0.25934450 0.04071879 0.17426007
0.17817782 0.99664952 0.32625889
0.19846419 0.96414386 0.41307786
0.28747928 0.95285998 0.44505759
0.36299056 0.96385637 0.38916507
0.28344241 0.92227554 0.54111120
0.13564721 0.92933694 0.48376728
0.15624591 0.86638112 0.64234647
0.07712921 0.81279008 0.64004464
0.04176158 0.77733931 0.72029946
0.08538611 0.79262012 0.80320338
0.16723904 0.84091327 0.80512181
0.20180753 0.87912561 0.72533201
0.00035048 0.81095186 0.94080370
0.91801953 0.77850282 0.97556813
0.87003430 0.82910167 0.03983068
0.90453329 0.91319455 0.06903672
0.98602507 0.94633664 0.03265365
0.03384655 0.89513592 0.96901685
0.90354398 0.01900699 0.20285191
0.83107461 0.06722248 0.25401104
0.74684912 0.03330190 0.22563037
0.76257096 0.97028431 0.14759699
0.66531056 0.05941879 0.26623990
0.67383506 0.12571420 0.33354792
0.75759281 0.16461952 0.35667244
0.83954151 0.13514551 0.31944426
0.74100757 0.23914319 0.42252400
0.60196214 0.16873942 0.39045969
0.60284639 0.29399830 0.50756072
0.52829776 0.26209472 0.55804769
0.48697891 0.31822896 0.62167251
0.51994916 0.40623485 0.63759449
0.59291215 0.43902142 0.58601377
0.63384176 0.38324030 0.52119301
0.50462524 0.53693780 0.73841897
0.43820612 0.60287822 0.75490868
0.46291645 0.68485580 0.79592941
0.55300582 0.70084134 0.82153619
0.61847606 0.63363715 0.80619148
0.59494463 0.55159180 0.76451741
0.22952353 0.73781303 0.24834906
0.80169955 0.58409067 0.30459418
0.12366822 0.40469153 0.17396005
0.68233059 0.42008369 0.03614031
0.09566179 0.17204696 0.78242774
0.77482556 0.89510033 0.59932042
0.19200566 0.51512980 0.59495224
0.81331561 0.29207879 0.73468696
0.35214146 0.02863757 0.14815221
0.19014516 0.90575371 0.56051647
0.85860093 0.96487756 0.13695233
0.64650857 0.23589251 0.44394478
0.48669356 0.37307888 0.28208857
0.15528188 0.84639380 0.15996253
0.26235050 0.61133446 0.33810295
0.77061711 0.71287663 0.21511112
0.87880085 0.48405266 0.40320766
0.31459879 0.44543769 0.93281947
0.11551643 0.55624069 0.12167039
0.07683701 0.25523139 0.21084088
0.73180002 0.56795118 0.99446884
0.69403372 0.26639288 0.08396590
0.49423491 0.68834468 0.44321207
0.13545883 0.18390523 0.62788905
0.02076154 0.12616372 0.91604418
0.84233143 0.95334853 0.46572943
0.74579021 0.87308583 0.75598182
0.49067358 0.10221283 0.80170497
0.17479763 0.58317584 0.73878920
0.16240723 0.42416728 0.46641566
0.82572387 0.39655819 0.85511319
0.84978035 0.20942112 0.60274208
0.04642451 0.75422720 0.88022692
0.48280079 0.96730137 0.21682051
0.19946461 0.07104968 0.12594429
0.34694970 0.91194466 0.59392799
0.05350237 0.91883831 0.47716706
0.47343723 0.45494726 0.70266324
0.98556255 0.02270130 0.21576765
0.70618512 0.93276945 0.09977846
0.79564528 0.29485912 0.45059630
0.52061344 0.15125624 0.39178783
0.07407152 0.54050362 0.38600958
0.95629686 0.79930959 0.19013232
0.78842790 0.40580119 0.28373645
0.64617435 0.31666337 0.26448309
0.48826790 0.56232666 0.28674483
0.62957975 0.65190053 0.30082745
0.42404121 0.48984643 0.15133679
0.26361983 0.49923880 0.10430679
0.19079173 0.30312378 0.31058493
0.35334829 0.29201611 0.35540803
0.88474216 0.24489668 0.14380835
0.92609187 0.57524059 0.05132623
0.56337111 0.28085864 0.02521758
0.40344250 0.28818601 0.97921634
0.42390612 0.57926235 0.95426372
0.58436875 0.57274260 0.00263005
0.36783727 0.32713502 0.80228945
0.26940844 0.20636995 0.73657365
0.04925936 0.29221294 0.91055837
0.14894703 0.41269571 0.97554374
0.88563227 0.98489675 0.85000225
0.99448793 0.06986420 0.53351036
0.69664500 0.91944530 0.43455833
0.57194547 0.82771750 0.36872823
0.56187901 0.66602609 0.61312597
0.68828629 0.75432046 0.67728280
0.37546579 0.76674425 0.55663691
0.23755652 0.69087386 0.61862211
0.32839739 0.43590283 0.50493777
0.46393177 0.51324580 0.44102280
0.00226433 0.31363006 0.51939942
0.99717867 0.50327362 0.80851509
0.78530099 0.11525745 0.71159337
0.64180715 0.03014085 0.74297093
0.51950677 0.27656893 0.84135594
0.66231151 0.36089980 0.81314095
0.58251368 0.12349971 0.96089138
0.51786199 0.09275715 0.11187391
0.26634701 0.00575487 0.98842984
0.33105711 0.04059438 0.83520058
0.10893944 0.00779315 0.30172503
0.43243361 0.95160502 0.41223882
0.04247826 0.80053425 0.57586511
0.97953404 0.73690217 0.71949136
0.20458874 0.84851192 0.86874890
0.26524466 0.91714986 0.72721073
0.89103048 0.71366623 0.95156964
0.80642930 0.80305604 0.06734276
0.01380196 0.01130049 0.05454329
0.09770141 0.92170248 0.94272465
0.60014322 0.02958632 0.24691466
0.90524531 0.16338407 0.33925542
0.50284643 0.19337406 0.54775708
0.42889834 0.29372661 0.66066505
0.61764334 0.50828711 0.59477686
0.69043591 0.40943014 0.48141685
0.36780396 0.58933691 0.73589503
0.41092769 0.73654432 0.80766914
0.68851547 0.64436281 0.82830853
0.64620698 0.49919460 0.75386691
0.29454444 0.75379011 0.23071702
0.57249944 0.76508001 0.85319006
996.69445775
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