vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 05 19
10:31:13
No title
0
Normal
Normal (blocked Davidson)
F
1
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1
183
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117
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119
120
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No title
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120
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
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
type
atomspertype
element
mass
valence
pseudopotential
32Zr 91.22400000 12.00000000 PAW_PBE Zr_sv 04Jan2005
65O 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
16H 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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0.37577771 0.06699109 0.39215313
0.35703170 0.42553326 0.12264625
0.27908061 0.16690118 0.13791781
0.48126510 0.35093429 0.35841269
0.51859046 0.16217187 0.10897024
0.25003910 0.37235803 0.35648631
0.17161878 0.11491596 0.85074106
0.58241802 0.43195182 0.63480287
0.38727755 0.13290386 0.86771162
0.36663191 0.41843934 0.63427121
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0.50998398 0.67079151 0.10601355
0.25005698 0.87499013 0.35475410
0.17246453 0.62177924 0.85288027
0.58218026 0.92203268 0.64372769
0.38960115 0.63131230 0.85347121
0.36676970 0.91811158 0.63588966
0.27698615 0.66966461 0.63916137
0.47663692 0.87936862 0.85176205
0.50148139 0.67199495 0.64267074
0.25112438 0.87488028 0.85498818
0.22426528 0.18397019 0.47362086
0.53857578 0.34469713 0.01782747
0.46156235 0.19426074 0.46354245
0.29528564 0.36509399 0.03202805
0.34313359 0.11445170 0.03852500
0.41500668 0.43625536 0.46370291
0.59341095 0.07820108 0.04807263
0.17529213 0.44039029 0.44051429
0.31370153 0.26384222 0.27545244
0.38416531 0.24858456 0.29834619
0.54462889 0.27616858 0.25620852
0.20600667 0.27008254 0.23111693
0.21521403 0.03435188 0.22492430
0.49424882 0.37426596 0.03168450
0.44011233 0.03265576 0.21780021
0.32371140 0.51058841 0.26998651
0.22300138 0.18557933 0.97419736
0.53673137 0.36780970 0.50737330
0.46262197 0.17929553 0.94649284
0.29754922 0.35753214 0.53224650
0.34073512 0.10670755 0.53662459
0.40695647 0.45016290 0.93454184
0.57871071 0.10163995 0.54825789
0.17418479 0.44258205 0.93815372
0.32233726 0.26352599 0.77539564
0.43269619 0.28435838 0.71958342
0.54949052 0.27884877 0.75463016
0.20685803 0.27035567 0.72895397
0.21671328 0.03438328 0.72395331
0.54241229 0.50634620 0.76629260
0.43740362 0.03307422 0.71461465
0.31930504 0.51196169 0.77529607
0.22452859 0.68421071 0.47204290
0.51792058 0.87956420 0.02853268
0.45704940 0.69107336 0.46775687
0.29923993 0.86366868 0.03105034
0.34275144 0.60195412 0.03283165
0.41367002 0.93614578 0.46357735
0.57756349 0.65953813 0.08022137
0.17617060 0.93804626 0.44339122
0.32265794 0.76194304 0.27609036
0.42731823 0.79032519 0.22187140
0.54449501 0.76135594 0.27766435
0.20804253 0.77006169 0.22822534
0.21806689 0.53434345 0.22507643
0.54918376 0.99804632 0.26840255
0.44792290 0.54522960 0.25324871
0.31807250 0.00938479 0.27140605
0.22587928 0.68363221 0.97205585
0.52997949 0.86037916 0.52649714
0.45440989 0.69402284 0.95254955
0.29840701 0.85764582 0.53165731
0.34199253 0.60498604 0.53305487
0.40960200 0.94113373 0.95701825
0.57621111 0.60193271 0.54845771
0.17639295 0.93895372 0.93974915
0.32367862 0.76388119 0.77503640
0.43084645 0.78315325 0.71605199
0.54652006 0.77384774 0.76665193
0.20818005 0.77280752 0.72918177
0.21496706 0.53662103 0.72246540
0.54111002 0.01113944 0.77136124
0.43621289 0.53344406 0.71985614
0.32097729 0.01445395 0.77623675
0.69366128 0.32144425 0.32412044
0.80451627 0.49475643 0.51247542
0.85590156 0.18512567 0.58549382
0.77642869 0.61193755 0.64484379
0.88196226 0.48550116 0.54286846
0.77660047 0.56149917 0.34980265
0.85074129 0.15354930 0.45357363
0.86406752 0.18901733 0.70545031
0.72963268 0.64696173 0.62954059
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0.81224862 0.69971588 0.59615394
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0.90332675 0.06710810 0.46303121
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0.86235882 0.22933941 0.37176048
0.87028145 0.28392559 0.76030675
0.82577498 0.13745660 0.74407781
0.90705869 0.14190053 0.71634601
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-343220.23677814
-343220.23978267
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