vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 05 22
22:57:54
No title
0
Normal
Normal (blocked Davidson)
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1
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122
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No title
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122
6
ion
element
atomtype
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
Si 3
N 4
C 5
C 5
C 5
C 5
C 5
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
type
atomspertype
element
mass
valence
pseudopotential
32Zr 91.22400000 12.00000000 PAW_PBE Zr_sv 04Jan2005
66O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
1Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
1N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
5C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
17H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
23.46002000 0.00000000 0.00000000
0.00000000 10.57808000 0.00000000
0.00000000 1.64321125 10.11785387
2510.86653197
0.04262571 0.00000000 0.00000000
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0.37036740 0.41364984 0.14791893
0.27970464 0.16553361 0.15424757
0.48405331 0.37100335 0.36959369
0.50865804 0.16433445 0.15007953
0.25349573 0.37191200 0.37013464
0.17525112 0.11410405 0.86710646
0.59903804 0.42526014 0.64737080
0.39215959 0.12382371 0.87214044
0.37011893 0.41359407 0.64884748
0.27979474 0.16541572 0.65434715
0.48524791 0.37187081 0.86556754
0.50954960 0.16560490 0.64929077
0.25337468 0.37191509 0.87028841
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0.25298228 0.87190637 0.37026863
0.17522551 0.61364664 0.86781279
0.58481129 0.91927540 0.65444716
0.39150994 0.62103740 0.87300926
0.36925830 0.91480882 0.64935644
0.27975299 0.66552740 0.65475528
0.48036656 0.87007073 0.86717449
0.50864340 0.65773663 0.65109007
0.25306150 0.87195570 0.87016821
0.22726004 0.18070415 0.48573935
0.53828654 0.34962472 0.03085156
0.46100260 0.18613626 0.47513485
0.30053827 0.35263928 0.04643237
0.34503953 0.10285429 0.04588404
0.41722348 0.43476780 0.47664770
0.57996961 0.09311069 0.06155622
0.17855272 0.43588635 0.45554052
0.32631579 0.25944321 0.28939308
0.43502838 0.27770654 0.23274198
0.55070763 0.26701748 0.27601481
0.21008814 0.26860462 0.24325276
0.21800487 0.03131313 0.23723592
0.54589502 0.50363357 0.28610990
0.43803551 0.02840278 0.23203274
0.32306038 0.50757380 0.28892172
0.22722667 0.18065100 0.98562322
0.54090950 0.35143579 0.53266663
0.46170652 0.18629380 0.97300522
0.30061240 0.35258208 0.54676592
0.34478333 0.10249709 0.54564423
0.41797651 0.43480406 0.97566545
0.57937541 0.09187274 0.55962768
0.17848804 0.43589408 0.95537000
0.32656298 0.25950808 0.78945476
0.43564862 0.27840078 0.73237245
0.55334775 0.26898868 0.77159788
0.21018059 0.26857257 0.74320555
0.21803257 0.03127187 0.73709419
0.54895655 0.50212481 0.78156611
0.43808805 0.02868536 0.73227755
0.32323078 0.50768183 0.78915181
0.22691423 0.68061929 0.48641258
0.53230809 0.85153976 0.03749038
0.45905598 0.68388232 0.47640312
0.29996718 0.85259054 0.04689164
0.34488956 0.60104537 0.04654818
0.41573316 0.93626325 0.47528289
0.57952870 0.59745474 0.06282407
0.17819232 0.93666118 0.45534952
0.32550577 0.75929569 0.29040265
0.43325248 0.77642650 0.23293935
0.54914910 0.76498713 0.27949148
0.20958354 0.76807050 0.24370927
0.21829222 0.53111452 0.23784617
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0.43940523 0.52738201 0.23393773
0.32250020 0.00844600 0.28891188
0.22688401 0.68060857 0.98641062
0.53252947 0.85027728 0.53770820
0.45917083 0.68441033 0.97592927
0.30001570 0.85252990 0.54682611
0.34480792 0.60079939 0.54684126
0.41578658 0.93637451 0.97536416
0.58023655 0.59783965 0.55700248
0.17816929 0.93673508 0.95516111
0.32544455 0.75939523 0.79050718
0.43318829 0.77641751 0.73287068
0.54905367 0.76444204 0.77921831
0.20957535 0.76815834 0.74365349
0.21840537 0.53117339 0.73785050
0.54306599 0.00412593 0.78478649
0.44062983 0.52776635 0.73425840
0.32253462 0.00858937 0.78907999
0.68391650 0.38329547 0.19619436
0.70044285 0.41439997 0.62184777
0.77387797 0.42689799 0.64978251
0.80605370 0.35590792 0.26561962
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0.83362478 0.62584292 0.58706668
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0.80416580 0.15721167 0.27935361
0.87606533 0.22029829 0.27174970
0.73970568 0.36124111 0.17413914
0.69990847 0.38638797 0.28688311
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