vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 07 11
00:13:10
(C66N6O15H31)2 (P1)_PMDAODA_6_MT (re-do 903)
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
6
8
0.00001000
1
2
400.00000000
0.77000000 0.75000000 0.73000000 0.32000000
Auto
-5
1
F
F
F
1
T
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(C66N6O15H31)2 (P1)_PMDAODA_6_MT (re-do
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O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
type
atomspertype
element
mass
valence
pseudopotential
132C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
12N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
30O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
62H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
14.70100846 0.00000000 0.00000000
0.00000000 14.70100846 0.00000000
0.00000000 0.00000000 14.70100846
3177.17679921
0.06802254 0.00000000 0.00000000
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0.09716742 0.59177144 0.35438568
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0.06218771 0.50386171 0.34533173
0.96837190 0.49679951 0.35759783
0.91532974 0.57113904 0.38371134
0.95003132 0.65774882 0.39757931
0.81899433 0.54279090 0.38521302
0.90539899 0.41946763 0.33761068
0.73357169 0.41133389 0.31596091
0.73595556 0.32834820 0.26858900
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0.10318761 0.45129236 0.14416306
0.00902525 0.43108558 0.11264753
0.99390125 0.33750561 0.12165149
0.07337486 0.29677471 0.16910703
0.91270398 0.29616336 0.09540961
0.84538210 0.35617562 0.06645494
0.85788454 0.45050426 0.06414266
0.94111498 0.49138742 0.08412454
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