vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 08 07
00:29:23
Optical_timeev_PMDABAPP_3_geofrom1074
0
Accurate
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
866
0.77000000 0.32000000 0.75000000 0.73000000
Auto
1
0.20000000
1
T
T
T
1
13.50463620 0.00000000 0.00000000
0.00000000 13.50463620 0.00000000
0.00000000 0.00000000 13.50463620
2462.91071297
0.07404864 0.00000000 0.00000000
0.00000000 0.07404864 0.00000000
0.00000000 0.00000000 0.07404864
0.10051349 0.95412107 0.90953733
0.11960873 0.05042990 0.87638802
0.08887315 0.08541388 0.78477392
0.04985369 0.88534761 0.85163022
0.02066829 0.91971134 0.75877983
0.03772784 0.01700088 0.72784454
0.14710506 0.94240287 0.00893406
0.17652479 0.10351692 0.95315172
0.98319179 0.03458621 0.63438621
0.96188150 0.86939349 0.68034841
0.85516575 0.93673914 0.54473203
0.84947803 0.85449531 0.47526551
0.76920638 0.82817458 0.42153250
0.78238518 0.00217023 0.56530322
0.68605917 0.00729056 0.51389941
0.67312055 0.88453732 0.41180149
0.56809910 0.76307105 0.31923694
0.48145655 0.74173848 0.37210715
0.42667470 0.65702979 0.35007401
0.59767745 0.69880705 0.24390542
0.54131946 0.61514448 0.22153889
0.45480608 0.59194752 0.27420708
0.38698835 0.50578937 0.24226225
0.44734272 0.43245137 0.18050151
0.52640004 0.38034456 0.22374697
0.58980749 0.32156855 0.16759342
0.43259792 0.42036804 0.07882100
0.49588817 0.36310754 0.02067310
0.57548233 0.31493119 0.06512093
0.62560759 0.24149811 0.91291600
0.68445531 0.28557858 0.84055541
0.67057227 0.25977826 0.74135975
0.55074584 0.17486368 0.88783306
0.53559454 0.15210652 0.78839660
0.59611712 0.19325047 0.71525046
0.33920546 0.45140087 0.33040121
0.30128674 0.55165885 0.18268120
0.87779990 0.16419015 0.90876516
0.87595632 0.18116274 0.01087261
0.91961929 0.26494763 0.05295245
0.92172621 0.22846242 0.84114903
0.96529039 0.31139395 0.88325636
0.96404204 0.32932296 0.98528600
0.82610688 0.06981487 0.88806696
0.81988871 0.09786148 0.05838628
0.01546472 0.42500479 0.00309507
0.01960862 0.39284008 0.83341276
0.10148786 0.54964051 0.89276458
0.15821577 0.59020503 0.96971889
0.21404081 0.67501766 0.95356511
0.09975473 0.59708937 0.80020115
0.15711825 0.68147557 0.78415896
0.21582829 0.71955525 0.86048035
0.34799768 0.81380487 0.78532877
0.36503913 0.74682585 0.70905212
0.44881073 0.75751905 0.64985086
0.41272266 0.89353936 0.79855081
0.49619134 0.90218073 0.73851503
0.51772415 0.83315759 0.66365322
0.61713733 0.83391690 0.60699593
0.61741673 0.91005155 0.51502640
0.69929837 0.99692334 0.39982845
0.63320196 0.06046082 0.33887435
0.51367029 0.94379120 0.49218119
0.47928574 0.00953075 0.42558030
0.53546607 0.06722437 0.35494064
0.40608381 0.10540280 0.24321333
0.40630246 0.01069343 0.20091303
0.33270884 0.98566380 0.13323562
0.33013067 0.17251937 0.22243709
0.25641257 0.14697506 0.15569386
0.25906155 0.05439896 0.10916630
0.69446280 0.85506489 0.68815425
0.63959795 0.72768998 0.57158681
0.88677941 0.61192666 0.20293840
0.92477080 0.54272815 0.27067759
0.00141662 0.56548945 0.33542024
0.92034855 0.70953998 0.19808359
0.99483910 0.73324968 0.26556280
0.03458089 0.66298173 0.33015467
0.80934563 0.56069810 0.14262771
0.87002446 0.44742050 0.25798268
0.11130720 0.71113072 0.39167548
0.04196100 0.83066316 0.28764476
0.15871041 0.88870159 0.42432125
0.13545991 0.98981432 0.41307806
0.17141845 0.05977508 0.48031400
0.22509685 0.86071123 0.49945300
0.25920977 0.93044149 0.56671945
0.23013651 0.02905028 0.55981448
0.30441416 0.17472523 0.63656781
0.35952016 0.20408894 0.55459668
0.41347010 0.29186176 0.55938353
0.30513548 0.23185065 0.72279454
0.35848593 0.31986814 0.72531860
0.41287774 0.35280684 0.64349278
0.45381201 0.45869688 0.63669101
0.48898016 0.50464279 0.73538292
0.58925945 0.52487752 0.75401650
0.62155456 0.58182803 0.83451769
0.42209071 0.53817377 0.80782120
0.45272206 0.59492371 0.88817790
0.55194598 0.62144004 0.89993978
0.63046305 0.76619961 0.97855245
0.59070718 0.85086726 0.02375067
0.64444582 0.93876155 0.02814221
0.72724993 0.76896525 0.94177541
0.78080885 0.85698326 0.94583781
0.73951878 0.94229136 0.98722619
0.53716719 0.46545328 0.55905747
0.36329711 0.51739955 0.59665148
0.10264276 0.16069239 0.75948071
0.03448391 0.81030442 0.87690908
0.77371941 0.76169965 0.37568366
0.91448364 0.80662364 0.47208164
0.79382475 0.05401641 0.62605547
0.64526571 0.07357207 0.53656980
0.35867771 0.64385521 0.39179938
0.45461653 0.79290294 0.42816848
0.66279991 0.71739069 0.19992250
0.56459040 0.56891520 0.15964903
0.64967437 0.27975562 0.20246305
0.54056867 0.38694681 0.30309967
0.37207519 0.45859488 0.04169494
0.48434356 0.35857198 0.94099088
0.71740640 0.29286753 0.68434481
0.74000678 0.33977081 0.86265454
0.50401639 0.14343751 0.94582407
0.47491365 0.10329417 0.76751048
0.28805351 0.39432150 0.30273461
0.29535567 0.50199772 0.37660563
0.39407840 0.41476474 0.37766798
0.24972916 0.49388922 0.15721077
0.32844367 0.59342788 0.11844351
0.25982197 0.60320926 0.23010695
0.91879147 0.27857682 0.13263622
0.92130950 0.21516580 0.76146073
0.25625391 0.70820839 0.01377156
0.15789183 0.55606980 0.04240613
0.05433029 0.56867743 0.74019943
0.15369555 0.71810335 0.71235681
0.46172354 0.70291675 0.59212233
0.31574237 0.68448116 0.69682204
0.39898888 0.94646528 0.85813548
0.54724114 0.96286669 0.75299767
0.66761618 0.10475055 0.28074322
0.77585964 0.00755874 0.37514051
0.45661070 0.90971634 0.53764637
0.39910254 0.02002013 0.42316317
0.33322199 0.91315441 0.09779390
0.46489358 0.95820417 0.21929130
0.33108940 0.24494101 0.25781242
0.19790108 0.19944412 0.13790156
0.76847953 0.83216894 0.66549292
0.67487369 0.81108588 0.75368695
0.69760970 0.93265935 0.71165703
0.71677529 0.72136797 0.54747315
0.59237811 0.70306302 0.51029171
0.62974003 0.67656225 0.63405645
0.03225721 0.51186797 0.38735886
0.88957354 0.76369923 0.14660385
0.14865071 0.13694003 0.47349915
0.08642348 0.01353353 0.35387353
0.24699081 0.78392015 0.50788067
0.30674671 0.90785974 0.62776429
0.45626062 0.31242832 0.49416438
0.36125295 0.15933551 0.48761630
0.26471573 0.20762085 0.78828465
0.35688189 0.36334106 0.79330556
0.70042162 0.59496012 0.84374887
0.64576989 0.49796236 0.70309334
0.34279986 0.52484697 0.79987231
0.39874571 0.62341302 0.94089121
0.61198100 0.00468240 0.06157871
0.51603360 0.84690587 0.05418759
0.76241943 0.70323131 0.91186930
0.85550190 0.85937367 0.91538152
0.56883693 0.54019184 0.55769518
0.50873327 0.45115069 0.48434764
0.59717821 0.41228914 0.57340561
0.38281025 0.59350186 0.57662847
0.30217399 0.51864208 0.65024952
0.33496346 0.48071325 0.53005644
0.58275784 0.17511442 0.63778803
0.74975075 0.41553756 0.15954003
0.19253356 0.03479082 0.03026434
0.94011686 0.94273812 0.60838912
0.79321499 0.03314296 0.97990459
0.04663346 0.46095554 0.90921326
0.80157269 0.46565194 0.18251294
0.11079847 0.81360392 0.36693072
0.20584247 0.18942658 0.95098704
0.14877058 0.86939398 0.06223021
0.93519617 0.78284799 0.67733164
0.97217403 0.11342210 0.59130799
0.61826033 0.85221882 0.32744578
0.64572458 0.26221126 0.01205648
0.79998118 0.08577267 0.14565159
0.81452444 0.02995585 0.80748895
0.03879288 0.40017027 0.74540767
0.02806726 0.46593567 0.08297229
0.27076254 0.80606174 0.85272071
0.48072883 0.13876813 0.30369965
0.88087318 0.36890082 0.30181919
0.76249560 0.59157475 0.07155980
0.02437952 0.91001905 0.24846127
0.16409128 0.66894059 0.45231967
0.25187186 0.08721536 0.64141736
0.57016486 0.68360346 0.98003873
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
198
199
200
201
202
203
204
205
206
207
208
209
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
Optical_timeev_PMDABAPP_3_geofrom1074
F
accura
400.00000000
644.87300000
0.00001000
38
10
867
-1
-1
656.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00025000 -0.00025000 -0.00025000 -0.00025000
-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 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
0.00000000
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
90
90
90
180
180
180
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 0.32000000 0.75000000 0.73000000
301
10.00000000
-10.00000000
0.00000000
1
T
F
T
F
F
F
F
T
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3
4
-1
T
F
F
F
F
F
3
-1
F
12.01100000 1.00000000 14.00100000 16.00000000
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
7.07055707
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
209
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
C 1
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
N 3
N 3
N 3
N 3
N 3
N 3
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
type
atomspertype
element
mass
valence
pseudopotential
111C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
74H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
6N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
18O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
13.50463620 0.00000000 0.00000000
0.00000000 13.50463620 0.00000000
0.00000000 0.00000000 13.50463620
2462.91071297
0.07404864 0.00000000 0.00000000
0.00000000 0.07404864 0.00000000
0.00000000 0.00000000 0.07404864
0.10051349 0.95412107 0.90953733
0.11960873 0.05042990 0.87638802
0.08887315 0.08541388 0.78477392
0.04985369 0.88534761 0.85163022
0.02066829 0.91971134 0.75877983
0.03772784 0.01700088 0.72784454
0.14710506 0.94240287 0.00893406
0.17652479 0.10351692 0.95315172
0.98319179 0.03458621 0.63438621
0.96188150 0.86939349 0.68034841
0.85516575 0.93673914 0.54473203
0.84947803 0.85449531 0.47526551
0.76920638 0.82817458 0.42153250
0.78238518 0.00217023 0.56530322
0.68605917 0.00729056 0.51389941
0.67312055 0.88453732 0.41180149
0.56809910 0.76307105 0.31923694
0.48145655 0.74173848 0.37210715
0.42667470 0.65702979 0.35007401
0.59767745 0.69880705 0.24390542
0.54131946 0.61514448 0.22153889
0.45480608 0.59194752 0.27420708
0.38698835 0.50578937 0.24226225
0.44734272 0.43245137 0.18050151
0.52640004 0.38034456 0.22374697
0.58980749 0.32156855 0.16759342
0.43259792 0.42036804 0.07882100
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