vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 07 05
18:45:46
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00001000
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252
5
ion
element
atomtype
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
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Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
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Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
O 2
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O 2
O 2
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O 2
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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
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
C 4
C 4
C 4
C 4
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
type
atomspertype
element
mass
valence
pseudopotential
72Ti 47.88000000 12.00000000 PAW_PBE Ti_sv 26Sep2005
154O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
1Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
4C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
21H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
13.83534000 0.00000000 0.00000000
0.00000000 13.83534000 0.00000000
0.00000000 0.00000000 24.76796000
4740.99950739
0.07227867 0.00000000 0.00000000
0.00000000 0.07227867 0.00000000
0.00000000 0.00000000 0.04037474
0.99925336 0.16332087 0.58090479
0.17132940 0.33328717 0.27165097
0.00671082 0.16714664 0.45588270
0.17132940 0.33328717 0.39043306
0.00466273 0.16662050 0.33104202
0.17245049 0.33599034 0.51093538
0.00466273 0.16662050 0.21225993
0.16339663 0.32075980 0.63001399
0.00479529 0.50201422 0.58220435
0.17132940 0.66662050 0.27165097
0.00632585 0.50259681 0.45647029
0.17132940 0.66662050 0.39043306
0.00466273 0.49995384 0.33104202
0.17581831 0.67212029 0.51103332
0.00466273 0.49995384 0.21225993
0.16261995 0.66376617 0.62957703
0.00403918 0.83829286 0.58312217
0.17132940 0.99995384 0.27165097
0.00360246 0.83242292 0.45679372
0.17132940 0.99995384 0.39043306
0.00466273 0.83328717 0.33104202
0.17357306 0.00168505 0.50960335
0.00466273 0.83328717 0.21225993
0.16261997 0.99708020 0.63022552
0.33604889 0.16213865 0.58399846
0.50466273 0.33328717 0.27165097
0.33943355 0.16924082 0.45731972
0.50466273 0.33328717 0.39043306
0.33799606 0.16662050 0.33104202
0.50764113 0.33615919 0.51175241
0.33799606 0.16662050 0.21225993
0.49294975 0.32590603 0.63089132
0.33402110 0.49855596 0.58439211
0.50466273 0.66662050 0.27165097
0.33857956 0.50087515 0.45742979
0.50466273 0.66662050 0.39043306
0.33799606 0.49995384 0.33104202
0.50541758 0.66749743 0.51049663
0.33799606 0.49995384 0.21225993
0.49344325 0.65787051 0.62923146
0.33966479 0.83666331 0.58155459
0.50466273 0.99995384 0.27165097
0.33920675 0.83407207 0.45588173
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0.51423656 0.01143297 0.63071531
0.67664823 0.17194554 0.58253454
0.83799606 0.33328717 0.27165097
0.66937964 0.16498627 0.45653131
0.83799606 0.33328717 0.39043306
0.67132940 0.16662050 0.33104202
0.83868168 0.33313899 0.50861797
0.67132940 0.16662050 0.21225993
0.84348206 0.34283334 0.62885774
0.67081813 0.50111202 0.58223782
0.83799606 0.66662050 0.27165097
0.67199640 0.49970154 0.45634365
0.83799606 0.66662050 0.39043306
0.67132940 0.49995384 0.33104202
0.83501136 0.66450796 0.51157676
0.67132940 0.49995384 0.21225993
0.84517831 0.67771027 0.63132147
0.66476019 0.82949806 0.58441717
0.83799606 0.99995384 0.27165097
0.67232609 0.83379374 0.45718043
0.83799606 0.99995384 0.39043306
0.67132940 0.83328717 0.33104202
0.83865782 0.00167252 0.51041827
0.67132940 0.83328717 0.21225993
0.82564247 0.99169507 0.63044793
0.10028164 0.26690517 0.57077705
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0.57729606 0.07258717 0.33104202
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T T T
F F F
T T T
F F F
F F F
T T T
F F F
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F F F
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T T T
F F F
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F F F
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F F F
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F F F
T T T
F F F
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F F F
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F F F
F F F
T T T
F F F
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F F F
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F F F
F F F
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F F F
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