vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 10 25
15:16:44
No title
0
Accurate
Normal (blocked Davidson)
F
1
2
1
60
2
2
0.00001000
-0.02000000
2000
3
1
400.00000000
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Auto
1
0.20000000
1
F
F
1
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0.45391369 0.04676419 0.41374819
0.30436077 0.04541192 0.60219203
0.51402631 0.85155156 0.73926170
0.41923073 0.65357900 0.47518154
0.20488224 0.33626410 0.96296987
0.08072117 0.26524266 0.56696587
0.26461333 0.06910645 0.73971791
0.04864878 0.88558090 0.40513860
0.96085272 0.03197021 0.09716257
0.73401148 0.37691451 0.47029591
0.96684637 0.38227437 0.68206307
0.68930490 0.38064434 0.88875219
0.17082416 0.42394170 0.20034642
0.77049122 0.34006260 0.32371003
0.97933867 0.52554293 0.47900438
0.58396138 0.57388296 0.62276077
0.29278072 0.38849883 0.57228295
0.22365084 0.80328277 0.75412278
0.32068804 0.00408027 0.52952471
0.13749009 0.77956306 0.34392948
0.84521022 0.39155524 0.98351086
0.65926301 0.00844919 0.01272611
0.82287752 0.12834531 0.76724357
0.68289250 0.75699195 0.66458322
0.35470102 0.64482101 0.70135909
0.79490333 0.00581515 0.57279405
0.74899903 0.18179937 0.31266771
0.67862019 0.41338270 0.55530354
0.38144060 0.82613580 0.90189635
0.26079541 0.89699752 0.30344073
0.13475130 0.02830275 0.04292696
0.93447394 0.15226984 0.38541917
0.98914256 0.15889543 0.73428933
1
2
3
4
5
6
7
8
9
10
11
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430
431
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434
435
436
437
438
439
440
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442
443
444
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446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
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
No title
F
accura
400.00000000
644.87300000
0.00001000
38
11
953
-1
-1
1440.00000000
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 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 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
112
112
112
224
224
224
F
2000
2
0
3
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
2000
256
16.00000000
2
0.00001000
0
0.77000000 0.32000000 0.75000000 0.73000000
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 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
5.95971423
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
465
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
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
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
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
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
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
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
O 4
O 4
O 4
O 4
type
atomspertype
element
mass
valence
pseudopotential
245C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
170H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
10N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
40O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
16.65363516 0.00000000 0.00000000
0.00000000 16.65363516 0.00000000
0.00000000 0.00000000 16.65363516
4618.77852954
0.06004695 0.00000000 0.00000000
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0.00000000 0.00000000 0.06004695
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0.99661207 0.58904862 0.98967092
0.04695545 0.52272947 0.98346269
0.88152205 0.51627250 0.93877665
0.93069740 0.44559054 0.92861775
0.01412562 0.44882191 0.95215846
0.01769122 0.67521688 0.01970786
0.87760059 0.66939971 0.98493769
0.93945237 0.28963541 0.90375331
0.99068848 0.27754485 0.96916280
0.02997881 0.20208815 0.97920340
0.92816103 0.22632679 0.84737206
0.96532611 0.15035303 0.85863129
0.01722768 0.13802952 0.92360125
0.06472778 0.05365781 0.93774448
0.05289753 0.98337597 0.87085159
0.08008220 0.90440589 0.89080593
0.05924808 0.83675882 0.84234303
0.01363801 0.99483345 0.79659829
0.99255752 0.92660857 0.74838726
0.01067287 0.84702017 0.77478062
0.03302256 0.70462746 0.70380111
0.11891652 0.70909114 0.71417066
0.16950802 0.64677175 0.67983163
0.99902747 0.63438431 0.66583680
0.05065328 0.57692995 0.63331750
0.13245673 0.58435317 0.63737734
0.03565582 0.01871249 0.01649856
0.15542850 0.07331208 0.94642155
0.02807338 0.49872647 0.58595989
0.17288579 0.51421004 0.58954574
0.11605194 0.38846534 0.49858201
0.19195927 0.36990986 0.46694258
0.20136592 0.30496589 0.41292931
0.04959128 0.34073263 0.47738550
0.05921188 0.27510934 0.42409698
0.13502860 0.25750133 0.39157523
0.22347160 0.14450088 0.34677005
0.29290673 0.16868915 0.30563760
0.36804798 0.13495449 0.32590051
0.22813547 0.08118882 0.40153942
0.30227216 0.04508612 0.41750515
0.37279112 0.07702605 0.38559188
0.49210779 0.10852884 0.46987550
0.56610615 0.09219093 0.50743347
0.60138394 0.14973287 0.55819207
0.45376335 0.18223296 0.48408849
0.48932140 0.23951233 0.53489805
0.56301514 0.22321892 0.57171070
0.42200141 0.84577435 0.60430581
0.36795657 0.89448348 0.56757070
0.32985713 0.87186750 0.49578568
0.44305402 0.77199388 0.57438039
0.40226913 0.74130276 0.50425632
0.34664245 0.79297830 0.46329249
0.35858933 0.97442514 0.61872907
0.45407082 0.88630824 0.68185830
0.41242780 0.64072062 0.38329376
0.44807741 0.69431264 0.33052055
0.44316989 0.68156862 0.24669111
0.37088567 0.57190828 0.35180851
0.36570317 0.55887766 0.26655234
0.40099591 0.61443161 0.21402920
0.39670741 0.60766124 0.11834450
0.34841858 0.53167280 0.08090397
0.38609192 0.48040625 0.02204108
0.34027721 0.41814282 0.98123444
0.26780479 0.51830324 0.10051186
0.22231691 0.45771212 0.05999888
0.25826702 0.40643778 0.00060443
0.20402260 0.32074509 0.86899489
0.16835884 0.37836123 0.81511168
0.14538932 0.35350486 0.73469995
0.22841315 0.24264238 0.83688444
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