vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 06 29
23:18:38
structure opt. C110N10O25H52 amorphous(poly(oxydiphenylene_pyromellitide))
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
0.77000000 0.75000000 0.73000000 0.32000000
Auto
1
0.20000000
1
F
T
1
13.47073921 0.00000000 0.00000000
0.00000000 13.47073921 0.00000000
0.00000000 0.00000000 13.47073921
2444.41131386
0.07423498 0.00000000 0.00000000
0.00000000 0.07423498 0.00000000
0.00000000 0.00000000 0.07423498
0.89693032 0.66917517 0.68860301
0.95538846 0.69392304 0.78354873
0.01270435 0.77971412 0.76845646
0.99817660 0.81620778 0.66022996
0.07208374 0.82020389 0.84527036
0.06404747 0.77570844 0.93488305
0.00768350 0.68991430 0.95036669
0.95397611 0.64461496 0.87428869
0.01631031 0.65958264 0.05930799
0.11184532 0.80844543 0.03124672
0.09900951 0.74646939 0.21554405
0.16006569 0.82207389 0.24995913
0.16633228 0.83892760 0.35031918
0.10975805 0.78058922 0.41497078
0.05861629 0.70057104 0.38108816
0.05337565 0.68228165 0.28092417
0.18344343 0.87337732 0.54125627
0.24481349 0.85389293 0.61771249
0.31614335 0.92196886 0.64554738
0.32289765 0.01132938 0.59548467
0.26338765 0.02914590 0.51249389
0.19302789 0.95969807 0.48562660
0.46268405 0.08047103 0.71878140
0.51314050 0.18174880 0.72955217
0.48019766 0.24456784 0.65308818
0.40542637 0.19008264 0.58802339
0.51343133 0.34039419 0.64300880
0.57918576 0.37280331 0.71433362
0.61103136 0.31230947 0.79303732
0.58057052 0.21365974 0.80181238
0.68047844 0.37263869 0.86096633
0.62642700 0.47464117 0.72277705
0.74653659 0.56191289 0.85242035
0.80203239 0.55576939 0.93960228
0.85772703 0.63800576 0.97069707
0.85932724 0.72446896 0.91198856
0.79997742 0.73053490 0.82779469
0.74451467 0.64949348 0.79785198
0.92303555 0.83087300 0.04753131
0.98062129 0.90914575 0.08494899
0.98222385 0.93036405 0.18691910
0.92512244 0.87430448 0.25305073
0.86287185 0.79311164 0.21268225
0.86512427 0.77281367 0.11086677
0.87573120 0.84743577 0.45041121
0.89107464 0.90753673 0.54588136
0.95595759 0.98647109 0.52837331
0.98380122 0.98771175 0.41549208
0.98735700 0.05083725 0.60661545
0.94133576 0.03341027 0.70100313
0.87074932 0.95819991 0.71301028
0.84797173 0.89039746 0.63840728
0.82676876 0.96467502 0.81756523
0.95162877 0.09110119 0.80440714
0.85938188 0.08749078 0.96658694
0.76787565 0.07714279 0.00930742
0.75320881 0.11018349 0.10315840
0.83843238 0.14649990 0.15879097
0.92599175 0.16531669 0.11016437
0.93633583 0.13655716 0.01424117
0.76537077 0.23843449 0.29382207
0.78929247 0.33796601 0.28317176
0.72919301 0.40772441 0.32681557
0.64564574 0.37606466 0.37863768
0.61625209 0.27920648 0.37605129
0.67717964 0.21014683 0.33653854
0.48343049 0.42876780 0.47047976
0.45562836 0.51947919 0.52927898
0.53646652 0.58448341 0.53278675
0.61710265 0.54549167 0.46570515
0.53677573 0.66860383 0.59149222
0.44928910 0.68679617 0.64028130
0.36513698 0.62697966 0.62557214
0.36806689 0.53978838 0.57445495
0.27753961 0.67384982 0.67376787
0.42280641 0.77235092 0.70914635
0.24671658 0.84392787 0.75957444
0.14707689 0.84007801 0.73022918
0.08577940 0.91882671 0.74940817
0.12215259 0.99763081 0.80269726
0.22038543 0.99991059 0.83584002
0.28265487 0.92228676 0.81424618
0.02398725 0.13208971 0.73403820
0.92014226 0.15102945 0.72048336
0.89241967 0.22395393 0.66296348
0.96152105 0.27803101 0.61511897
0.06008426 0.24740312 0.60845876
0.09230038 0.17411620 0.67081163
0.83707037 0.41953989 0.59433012
0.83650855 0.51036957 0.53227708
0.92129346 0.51079129 0.47174839
0.98321812 0.42136156 0.49273699
0.93977984 0.58260703 0.40637396
0.87175271 0.65668463 0.40293412
0.78494392 0.65650031 0.46110346
0.76718978 0.58399787 0.52973070
0.72000793 0.74581978 0.43432667
0.87463133 0.74578170 0.33865715
0.74122008 0.89408846 0.30482878
0.79393240 0.93201688 0.22528551
0.77576462 0.02172749 0.19155236
0.69519298 0.07857944 0.23194737
0.63306263 0.03493168 0.30174229
0.65707557 0.94315317 0.33975169
0.57666128 0.18565085 0.14233617
0.48764863 0.20422950 0.19326102
0.39744667 0.20728316 0.14115548
0.39618402 0.19182461 0.03839237
0.48467628 0.17192480 0.98775326
0.57488106 0.16867571 0.03962118
0.92401801 0.74657841 0.61194819
0.07784885 0.73833391 0.10916799
0.39298232 0.08854202 0.63105783
0.68852373 0.47495002 0.81512933
0.92761099 0.90103423 0.36657063
0.87676462 0.05084348 0.86890832
0.58647357 0.44533379 0.43468258
0.31252033 0.76856675 0.71884101
0.92961302 0.36470672 0.56833463
0.77600663 0.80223014 0.35566893
0.10620090 0.80295230 0.51951075
0.83258248 0.59202272 0.67607089
0.04308610 0.89581266 0.61634667
0.97548717 0.57792167 0.10324454
0.17132672 0.88932855 0.04461897
0.92425967 0.81097970 0.93858304
0.47805242 0.99868753 0.77648427
0.35775239 0.22735235 0.50689095
0.72534768 0.34049366 0.94582282
0.61390887 0.55180593 0.65877433
0.83534088 0.16273233 0.26653591
0.82762043 0.76177679 0.44448525
0.04481020 0.05393517 0.36904970
0.75566031 0.90433820 0.85680464
0.01349247 0.17163939 0.82953125
0.05820094 0.07711388 0.82615598
0.42566195 0.34760039 0.45337639
0.70001894 0.59189071 0.43873188
0.18268873 0.63856828 0.67340474
0.48532481 0.84262538 0.74646025
0.67430646 0.18406049 0.19794262
0.76702026 0.39185044 0.66213702
0.07212477 0.39769007 0.45082194
0.62957679 0.76922593 0.47336520
0.95060628 0.76965677 0.27638892
0.12254097 0.88151544 0.83494910
0.91412232 0.57515513 0.88491523
0.20270582 0.86740965 0.19792246
0.21548509 0.89652020 0.37901228
0.02235755 0.65199559 0.43354869
0.01340498 0.61790243 0.25327567
0.23677085 0.78499168 0.65628969
0.36674781 0.90551088 0.70626446
0.27244538 0.09693587 0.46920718
0.14546042 0.97231446 0.42124814
0.48913996 0.38780609 0.58271987
0.60744078 0.16497722 0.86069302
0.80243125 0.48730675 0.98295948
0.89873545 0.63510485 0.03975676
0.79681691 0.79925995 0.78554755
0.69912463 0.65417791 0.73102725
0.02427170 0.95433949 0.03392679
0.02799555 0.99092570 0.21453002
0.81322158 0.75082174 0.25943318
0.82128071 0.71170392 0.08089984
0.04197165 0.10868690 0.59496184
0.79907357 0.82734201 0.65158463
0.70737793 0.04255492 0.96822743
0.67998494 0.10857732 0.13356399
0.98684724 0.20253305 0.14833629
0.00528057 0.15174703 0.97457512
0.85442746 0.36045557 0.24054017
0.74652617 0.48663880 0.32072144
0.54428096 0.25775019 0.40593639
0.65748582 0.13337955 0.34002522
0.60156210 0.71659215 0.59878081
0.30440698 0.49021258 0.56972786
0.11844954 0.77450738 0.69249331
0.00931428 0.91900162 0.72341661
0.24738804 0.06309102 0.87867213
0.35925532 0.92260318 0.84037121
0.86283378 0.10509178 0.75694835
0.81380911 0.24090848 0.65383943
0.11022386 0.28107670 0.55471054
0.16949298 0.15001670 0.67056406
0.00477980 0.58113401 0.35838996
0.70310284 0.58529624 0.57899916
0.84721745 0.88902078 0.18776582
0.82377930 0.04920517 0.13354034
0.56552120 0.07278687 0.32567038
0.61073348 0.90935672 0.39673058
0.48849825 0.21607165 0.27327461
0.32825150 0.22152454 0.18073288
0.48343652 0.15881695 0.90791493
0.64355328 0.15269188 0.00011790
0.89525984 0.75198709 0.53851324
0.32625402 0.19562170 0.99771463
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
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
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
structure opt. C110N10O25H52 amorphous(p
F
normal
400.00000000
644.87300000
0.00001000
38
10
448
-1
-1
692.00000000
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 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 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
0.00000000
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
70
70
70
140
140
140
F
0
-1
0
2
0.00000000
-0.02000000
0
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
1
256
16.00000000
2
0.00001000
0
0.77000000 0.75000000 0.73000000 0.32000000
301
10.00000000
-10.00000000
0.00000000
1
F
F
T
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
12.01100000 14.00100000 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
7.44490755
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
197
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
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
C 1
C 1
C 1
C 1
C 1
C 1
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 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
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
110C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
10N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
25O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
52H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
13.47073921 0.00000000 0.00000000
0.00000000 13.47073921 0.00000000
0.00000000 0.00000000 13.47073921
2444.41131386
0.07423498 0.00000000 0.00000000
0.00000000 0.07423498 0.00000000
0.00000000 0.00000000 0.07423498
0.89693032 0.66917517 0.68860301
0.95538846 0.69392304 0.78354873
0.01270435 0.77971412 0.76845646
0.99817660 0.81620778 0.66022996
0.07208374 0.82020389 0.84527036
0.06404747 0.77570844 0.93488305
0.00768350 0.68991430 0.95036669
0.95397611 0.64461496 0.87428869
0.01631031 0.65958264 0.05930799
0.11184532 0.80844543 0.03124672
0.09900951 0.74646939 0.21554405
0.16006569 0.82207389 0.24995913
0.16633228 0.83892760 0.35031918
0.10975805 0.78058922 0.41497078
0.05861629 0.70057104 0.38108816
0.05337565 0.68228165 0.28092417
0.18344343 0.87337732 0.54125627
0.24481349 0.85389293 0.61771249
0.31614335 0.92196886 0.64554738
0.32289765 0.01132938 0.59548467
0.26338765 0.02914590 0.51249389
0.19302789 0.95969807 0.48562660
0.46268405 0.08047103 0.71878140
0.51314050 0.18174880 0.72955217
0.48019766 0.24456784 0.65308818
0.40542637 0.19008264 0.58802339
0.51343133 0.34039419 0.64300880
0.57918576 0.37280331 0.71433362
0.61103136 0.31230947 0.79303732
0.58057052 0.21365974 0.80181238
0.68047844 0.37263869 0.86096633
0.62642700 0.47464117 0.72277705
0.74653659 0.56191289 0.85242035
0.80203239 0.55576939 0.93960228
0.85772703 0.63800576 0.97069707
0.85932724 0.72446896 0.91198856
0.79997742 0.73053490 0.82779469
0.74451467 0.64949348 0.79785198
0.92303555 0.83087300 0.04753131
0.98062129 0.90914575 0.08494899
0.98222385 0.93036405 0.18691910
0.92512244 0.87430448 0.25305073
0.86287185 0.79311164 0.21268225
0.86512427 0.77281367 0.11086677
0.87573120 0.84743577 0.45041121
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