vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 05 22
22:57:55
No title
0
Normal
Normal (blocked Davidson)
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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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0.36689610 0.41399996 0.14205154
0.27640370 0.16581769 0.14816360
0.48005606 0.37169484 0.35973805
0.50518548 0.16406726 0.14271539
0.25028438 0.37219998 0.36393987
0.17197881 0.11449337 0.86099231
0.58840897 0.42252010 0.63654269
0.38847544 0.12413882 0.86631058
0.36699672 0.41406853 0.64289760
0.27651875 0.16586677 0.64820683
0.48174548 0.37212843 0.86072128
0.50468337 0.16470559 0.64302434
0.25021200 0.37222275 0.86392062
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0.17196549 0.61393833 0.86175499
0.58146844 0.92020895 0.64853720
0.38799058 0.62134648 0.86729417
0.36588919 0.91527977 0.64363300
0.27647402 0.66581150 0.64873152
0.47722875 0.87074068 0.86207360
0.50379404 0.66073727 0.64724028
0.24982745 0.87227245 0.86412378
0.22408132 0.18111571 0.47940164
0.53469374 0.34760659 0.02538882
0.45650651 0.18527778 0.46797483
0.29720414 0.35295575 0.04026889
0.34157543 0.10321562 0.04008367
0.41364634 0.43566813 0.47021294
0.57672643 0.09214042 0.05504564
0.17535699 0.43627954 0.44971701
0.32269905 0.25987795 0.28347804
0.43092598 0.27759001 0.22566543
0.54625083 0.26682973 0.26860390
0.20662385 0.26903308 0.23688439
0.21467105 0.03157918 0.23117335
0.54323857 0.50473618 0.28138088
0.43470948 0.02851001 0.22668517
0.31966846 0.50796176 0.28294394
0.22404566 0.18105419 0.97924821
0.53307428 0.34789745 0.52405415
0.45754003 0.18545067 0.96739789
0.29732290 0.35294772 0.54049108
0.34135243 0.10283799 0.53985880
0.41420153 0.43540442 0.96997104
0.57544044 0.09266555 0.55344814
0.17528512 0.43632770 0.94953260
0.32294145 0.25994408 0.78352969
0.43156974 0.27831132 0.72668985
0.54777043 0.26823398 0.76611011
0.20671751 0.26907442 0.73675684
0.21474476 0.03158111 0.73106028
0.54467491 0.50523075 0.77869584
0.43465004 0.02884998 0.72685915
0.31980953 0.50803849 0.78320253
0.22373384 0.68107745 0.48017494
0.52878676 0.85247094 0.03243213
0.45507293 0.68533584 0.47044181
0.29668796 0.85297057 0.04081068
0.34142050 0.60154955 0.04058521
0.41246777 0.93674123 0.47015309
0.57460842 0.60098789 0.05601200
0.17490866 0.93702799 0.44952976
0.32190374 0.75961892 0.28460567
0.42950023 0.77722719 0.22789557
0.54581337 0.76545617 0.27462454
0.20613937 0.76857531 0.23738240
0.21493735 0.53143197 0.23167920
0.53975676 0.00362501 0.27880425
0.43591947 0.52803563 0.22747361
0.31909137 0.00858317 0.28301171
0.22369106 0.68112139 0.98011838
0.52875979 0.85231977 0.53219250
0.45570241 0.68491025 0.97001251
0.29674594 0.85290576 0.54076977
0.34140190 0.60142023 0.54082910
0.41246213 0.93674673 0.97003271
0.57242652 0.60220029 0.55071056
0.17486675 0.93712854 0.94932591
0.32195180 0.75975187 0.78463406
0.42950951 0.77748507 0.72808553
0.54595297 0.76613546 0.77433631
0.20617555 0.76864634 0.73734315
0.21505188 0.53147931 0.73168288
0.53977747 0.00443918 0.77892133
0.43645465 0.52793945 0.72820019
0.31918014 0.00883862 0.78322988
0.67343173 0.39146121 0.15876063
0.67221892 0.39973043 0.60114695
0.83040675 0.41269346 0.58671282
0.82863357 0.37816640 0.41935144
0.79553324 0.31149217 0.74072338
0.90723284 0.37383296 0.62520087
0.81655209 0.58889283 0.59849981
0.85224549 0.46838152 0.30724187
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0.85243330 0.65173856 0.55991705
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0.80108184 0.23079965 0.31115370
0.87512314 0.22858097 0.34530758
0.70405938 0.34510981 0.12966076
0.68824894 0.39452300 0.51411858
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