vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 06 26
23:51:59
No title
0
Normal
Normal (blocked Davidson)
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60
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Ti 1
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Ti 1
Ti 1
Ti 1
Ti 1
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Ti 1
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Ti 1
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Ti 1
Ti 1
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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
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
72Ti 47.88000000 12.00000000 PAW_PBE Ti_sv 26Sep2005
145O 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
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
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0.17159162 0.33288575 0.27106671
0.00724443 0.16389744 0.45816247
0.17159162 0.33288575 0.38984880
0.00492495 0.16621908 0.33045776
0.17532018 0.33086267 0.50557691
0.00492495 0.16621908 0.21167567
0.17207242 0.33278770 0.62146002
0.00537625 0.49862171 0.58784641
0.17159162 0.66621908 0.27106671
0.00799944 0.49672300 0.45820818
0.17159162 0.66621908 0.38984880
0.00492495 0.49955242 0.33045776
0.17453264 0.66309581 0.50562294
0.00492495 0.49955242 0.21167567
0.17137557 0.66620721 0.62158088
0.00474221 0.83274781 0.58802486
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0.00729499 0.83003659 0.45831027
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0.17290105 0.99801575 0.50530836
0.00492495 0.83288575 0.21167567
0.17038616 0.00057284 0.62146062
0.33807297 0.16588368 0.58786308
0.50492495 0.33288575 0.27106671
0.34118362 0.16364465 0.45818489
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0.33825828 0.16621908 0.33045776
0.50759111 0.33012338 0.50558068
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0.50524558 0.33203166 0.62143778
0.34062275 0.50132320 0.58936272
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0.34248137 0.49809327 0.45879388
0.50492495 0.66621908 0.38984880
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0.50818397 0.66392228 0.50913906
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0.84117122 0.32984123 0.50540402
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0.83765439 0.33303234 0.62151914
0.67355716 0.49762669 0.58572441
0.83825828 0.66621908 0.27106671
0.67401453 0.49726515 0.45753590
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0.84122772 0.66344084 0.50576356
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0.66825829 0.82929932 0.58922025
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band
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