vasp
6.4.1
05Apr23 (build Apr 16 2023 21:42:41) complex parallel
Lin64
2025 03 22
12:57:37
optical spectra(BN)51 structure opt. from job 1377/1372 inital MBJLDA
0
Normal
Damped
F
1
1
1
300
2
-1
0.00001000
0
0
400.00000000
1533
3000
0.75000000 0.82000000
F
0.40000000
0
0.05000000
1
F
F
T
F
T
0.10000000
1
MBJ
T
12.60271647 0.00000000 0.00000000
0.00000000 12.60271647 0.00000000
0.00000000 0.00000000 12.60271647
2001.67007929
0.07934797 0.00000000 0.00000000
0.00000000 0.07934797 0.00000000
0.00000000 0.00000000 0.07934797
0.06984579 0.43031045 0.10590993
0.24128426 0.54481990 0.12750517
0.09176132 0.63459334 0.10230434
0.92294643 0.63492061 0.98964895
0.98651200 0.51570694 0.78042627
0.09435794 0.65945548 0.89345838
0.85349136 0.74946518 0.81597860
0.92148712 0.84247221 0.66287533
0.69823466 0.76554613 0.68657656
0.94459208 0.44927104 0.27438802
0.85859756 0.40080057 0.44461353
0.05626341 0.40237765 0.45776022
0.62642904 0.98649326 0.95108395
0.69103640 0.80655995 0.01862192
0.80064746 0.98838744 0.02668447
0.21812620 0.92501501 0.27062599
0.24017288 0.72873842 0.22265914
0.34470482 0.86258425 0.13341209
0.12280486 0.56409893 0.54586315
0.23248616 0.40269002 0.56556589
0.29038819 0.59668214 0.63469587
0.46470839 0.65906039 0.74053506
0.54816079 0.49635631 0.83373869
0.47681329 0.65943585 0.93266409
0.29052816 0.51093667 0.37620032
0.41179750 0.65365352 0.44397496
0.41434324 0.46898376 0.54374282
0.99552435 0.24329363 0.97186082
0.19224409 0.18160272 0.19887309
0.13604482 0.33961452 0.08199138
0.70274816 0.25635770 0.41979393
0.75646744 0.27520642 0.61618569
0.85940800 0.15207443 0.49102864
0.59333505 0.63445624 0.37899104
0.72434686 0.67028961 0.51409162
0.55382832 0.77276631 0.53150088
0.81141938 0.59035253 0.68668014
0.57423088 0.55660346 0.46588780
0.61993373 0.55562471 0.65803387
0.58691714 0.13872828 0.79829926
0.70520715 0.17267636 0.96384616
0.50807064 0.22251573 0.96212600
0.58611248 0.80491258 0.22725837
0.82211860 0.86100255 0.17109676
0.55827700 0.97692004 0.20512471
0.66773273 0.95630457 0.72396742
0.57537360 0.81477234 0.84162555
0.33714859 0.98346558 0.74839287
0.16121099 0.00547534 0.89496018
0.18609919 0.17791364 0.98881647
0.22312185 0.00944774 0.08762981
0.77634262 0.24155451 0.81054167
0.71948694 0.42061882 0.76037256
0.67118515 0.35306613 0.93660141
0.91298306 0.44334615 0.60757975
0.95252011 0.66783455 0.57505267
0.00790254 0.58609743 0.39669162
0.43963805 0.04617701 0.90630231
0.50297875 0.88298853 0.02750789
0.31812627 0.90448502 0.94443420
0.98248471 0.85746697 0.47581185
0.17981221 0.75604228 0.53452015
0.10018881 0.80183477 0.35517932
0.87677120 0.95727074 0.82411735
0.02056132 0.08528097 0.77195924
0.97795351 0.04260809 0.96352585
0.64631375 0.13565391 0.27783656
0.53067282 0.91632829 0.40124851
0.76766475 0.97219861 0.33072792
0.28558419 0.08436207 0.58551664
0.21054416 0.14440948 0.77000314
0.10385547 0.15772879 0.59689134
0.57797138 0.34170141 0.55160517
0.38532138 0.28085836 0.52917600
0.43602750 0.26917182 0.34220634
0.88716323 0.55122637 0.26196008
0.75700713 0.68281042 0.20307012
0.91207540 0.74516098 0.31047393
0.60466074 0.32569866 0.24636287
0.49549864 0.17018313 0.16363226
0.46515776 0.34404774 0.13004364
0.32974373 0.48978842 0.18018760
0.44044761 0.50822335 0.01859497
0.41541979 0.67130550 0.14434775
0.39988503 0.37593628 0.34507855
0.21622069 0.34310585 0.27357847
0.22007833 0.22110559 0.43864590
0.09929094 0.75412171 0.71349815
0.27463378 0.73202784 0.79897442
0.29506339 0.79014479 0.69372098
0.84484780 0.07788621 0.65905337
0.64197473 0.08301194 0.60523001
0.80038401 0.94849111 0.53161804
0.90161149 0.33084556 0.11925081
0.86949804 0.25953092 0.30150952
0.89535385 0.14145961 0.11901905
0.61490871 0.97199844 0.45535085
0.41240085 0.92624404 0.57313529
0.46725147 0.10448176 0.48664968
0.77026756 0.51188656 0.10304429
0.60256548 0.61114001 0.07510862
0.75143399 0.63462952 0.94680525
0.13091733 0.52330987 0.10974800
0.19610212 0.64981710 0.15504287
0.97262901 0.40595950 0.16110825
0.84994439 0.68518525 0.91146369
0.03512176 0.58563755 0.83668437
0.03895593 0.64958554 0.00123815
0.99087903 0.74629591 0.65496869
0.88252421 0.85545856 0.77320924
0.78506019 0.70285837 0.73120690
0.87763272 0.36499655 0.33767430
0.95562498 0.39125865 0.51291730
0.01988127 0.47536928 0.37501362
0.61025592 0.86290328 0.94901645
0.76731538 0.87311638 0.06907668
0.70698211 0.05433197 0.98141119
0.18873528 0.82012961 0.28061924
0.34155812 0.75563846 0.16774699
0.26208852 0.93737312 0.17025156
0.13796032 0.45283631 0.52642247
0.30804043 0.48775177 0.59584844
0.20295818 0.63894555 0.57016606
0.53604170 0.56538317 0.73875911
0.48227438 0.54323456 0.91992907
0.50633646 0.71878093 0.84168714
0.35810121 0.60067678 0.35380903
0.46218393 0.56057216 0.49250581
0.36662250 0.44109425 0.42941322
0.96194612 0.14198601 0.01990678
0.18450513 0.29347560 0.17708714
0.10573789 0.26031209 0.00525232
0.67520597 0.29652565 0.52578126
0.82428552 0.18788620 0.59491192
0.80456458 0.18827358 0.38764057
0.68592301 0.69545249 0.39882970
0.65504435 0.74847858 0.58191546
0.51719641 0.70205667 0.44311247
0.83379782 0.61868496 0.56040135
0.64155277 0.58368523 0.55115900
0.71772091 0.51669089 0.70067918
0.68857487 0.17833111 0.83891618
0.61730028 0.25997424 0.96487057
0.50483455 0.13981587 0.88133902
0.66944667 0.73619795 0.26467286
0.80962446 0.96067758 0.22853330
0.55079647 0.88318507 0.14047936
0.64431651 0.84944293 0.75386475
0.35460284 0.89770547 0.67348458
0.61369977 0.06155620 0.71538642
0.19470079 0.12042014 0.88499871
0.19821044 0.12018424 0.10080762
0.22526540 0.96653557 0.98200517
0.75366885 0.31489850 0.72376862
0.64042814 0.42495751 0.84808524
0.78004194 0.28371621 0.92797325
0.91575714 0.51442049 0.69709813
0.02749251 0.61237495 0.50727501
0.84720115 0.48617076 0.51991981
0.51428838 0.98716771 0.96676325
0.38563726 0.87383759 0.02934544
0.36060652 0.97477393 0.86081247
0.90427530 0.87883248 0.55574132
0.09991048 0.80539361 0.46713576
0.98842607 0.81302813 0.36795802
0.91723251 0.04687128 0.74926062
0.05513078 0.03963467 0.87413580
0.88506939 0.98763279 0.93701609
0.56414871 0.09178305 0.21085485
0.55772581 0.89906361 0.29192295
0.74010384 0.09115831 0.32310573
0.27958339 0.07613592 0.70180083
0.10730303 0.13712745 0.70495174
0.19613041 0.14867519 0.53596276
0.47247597 0.35659797 0.55302338
0.43433096 0.21275437 0.44717319
0.65096978 0.24979305 0.31874717
0.80037578 0.57478155 0.19382775
0.83543441 0.76370634 0.22923224
0.93477982 0.63388627 0.32506830
0.49169377 0.27026509 0.23415316
0.47911591 0.23599398 0.07427554
0.58583389 0.39742693 0.16519193
0.40816845 0.44113590 0.09958405
0.48054515 0.62684553 0.05173457
0.38397250 0.59734633 0.22327754
0.29850824 0.42550296 0.28624992
0.21375880 0.23700909 0.32558365
0.27515185 0.30338041 0.51221311
0.15829605 0.71797160 0.80906573
0.34982683 0.66985238 0.71233711
0.18711276 0.78144586 0.64452061
0.73259784 0.00369206 0.63324285
0.72886871 0.94931907 0.43444402
0.86001901 0.05398980 0.54194600
0.88689888 0.23996679 0.18840857
0.83718946 0.04672027 0.13089037
0.89830849 0.29915647 0.00514859
0.49255390 0.87257481 0.50823097
0.38591067 0.04275019 0.54277521
0.57539345 0.06483396 0.51446969
0.64770787 0.51160801 0.10607606
0.67745496 0.68498979 0.02050166
0.81890351 0.57710377 0.02181096
1
2
3
4
5
6
7
8
9
10
11
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122
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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
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158
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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
2 2 2
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 0.50000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 0.50000000
0.50000000 0.50000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.00000000 0.50000000
0.50000000 0.50000000 0.50000000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
optical spectra(BN)51 structure opt. fro
F
normal
400.00000000
627.11200000
0.00001000
53
10
1533
-1
-1
816.00000000
0
0
0
0
0.00000000
0
0.05000000
0.50000000
T
T
F
0.00000000 0.00000000
-100
2
F
0
1
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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
T
F
300
-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
64
64
64
128
128
128
F
0
-1
0
0
0.00000000
0.00010000
0
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
1
256
10.00000000
2
0.00001000
0
0.75000000 0.82000000
3000
10.00000000
-10.00000000
0.00000000
1
F
F
F
F
F
F
F
T
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
14.00100000 10.81100000
0.00000000 0.00000000
1.00000000 1.00000000
T
T
F
0
F
0
--
1
F
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
2
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
5.88726494
1.00000000
F
F
F
F
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
-1
-1
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-1.60000002
-1.60000002
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
1
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
1
F
F
204
2
ion
element
atomtype
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
B 2
type
atomspertype
element
mass
valence
pseudopotential
102N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
102B 10.81100000 3.00000000 PAW_PBE B 06Sep2000
12.60271647 0.00000000 0.00000000
0.00000000 12.60271647 0.00000000
0.00000000 0.00000000 12.60271647
2001.67007929
0.07934797 0.00000000 0.00000000
0.00000000 0.07934797 0.00000000
0.00000000 0.00000000 0.07934797
0.06984579 0.43031045 0.10590993
0.24128426 0.54481990 0.12750517
0.09176132 0.63459334 0.10230434
0.92294643 0.63492061 0.98964895
0.98651200 0.51570694 0.78042627
0.09435794 0.65945548 0.89345838
0.85349136 0.74946518 0.81597860
0.92148712 0.84247221 0.66287533
0.69823466 0.76554613 0.68657656
0.94459208 0.44927104 0.27438802
0.85859756 0.40080057 0.44461353
0.05626341 0.40237765 0.45776022
0.62642904 0.98649326 0.95108395
0.69103640 0.80655995 0.01862192
0.80064746 0.98838744 0.02668447
0.21812620 0.92501501 0.27062599
0.24017288 0.72873842 0.22265914
0.34470482 0.86258425 0.13341209
0.12280486 0.56409893 0.54586315
0.23248616 0.40269002 0.56556589
0.29038819 0.59668214 0.63469587
0.46470839 0.65906039 0.74053506
0.54816079 0.49635631 0.83373869
0.47681329 0.65943585 0.93266409
0.29052816 0.51093667 0.37620032
0.41179750 0.65365352 0.44397496
0.41434324 0.46898376 0.54374282
0.99552435 0.24329363 0.97186082
0.19224409 0.18160272 0.19887309
0.13604482 0.33961452 0.08199138
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