vasp
6.4.1
05Apr23 (build Apr 16 2023 22:14:57) gamma-only parallel
Lin64
2025 08 17
08:02:06
Opt_BPDATFMB3_4Nmol-1
0
Accurate
Normal (blocked Davidson)
F
1
2
1
300
10
2
0.00001000
-0.02000000
100
2
1
400.00000000
0.77000000 0.32000000 0.75000000 0.73000000 0.72000000
F
1
0.20000000
1
F
F
F
1
22.59753591 0.00000000 0.00000000
0.00000000 22.59753591 0.00000000
0.00000000 0.00000000 22.59753591
11539.40073582
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-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
300
-5
10
400.00000000
T
F
0.00100000
0.00000000
0.30000000
4
0.40000000
0.40000000
1.00000000
0.10000000
1.60000000
1.00000000
4
F
-45
100.00000000
1
1
5
F
F
0
1.00000000
-100.00000000 -100.00000000 -100.00000000
0.00000000
150
150
150
300
300
300
F
100
2
0
2
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
100
256
10.00000000
2
0.00001000
0
0.77000000 0.32000000 0.75000000 0.73000000 0.72000000
301
10.00000000
-10.00000000
0.00000000
1
F
F
F
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4
4
-1
T
F
F
F
F
F
3
-1
F
12.01100000 1.00000000 14.00100000 16.00000000 18.99800000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
T
T
F
0
F
0
--
1
F
F
F
F
F
F
F
-1.00000000
0
0
0.00000000
0.00000000
0.00000000
1.00000000
1.00000000
1.00000000
1.00000000
1
1
1
F
F
F
0
0
F
0.00000000
0.00000000
0
F
1
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
10.55432994
1.00000000
F
F
F
F
0.10000000
-1.00000000
0.00200000
-0.10000000
0.00000000
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F
0.00000000 0.00000000 0.00000000
T
F
F
F
T
0
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
F
-1
-1
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-1.60000002
-1.60000002
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
1
1
3
4
0
-30.00000000
-30.00000000
-200.00000000
0
-0.10000000
F
F
F
F
F
F
F
1
1
1
2800
0
-1
-1
0.80000001
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
1
F
F
656
5
ion
element
atomtype
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
type
atomspertype
element
mass
valence
pseudopotential
360C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
152H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
24N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
48O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
72F 18.99800000 7.00000000 PAW_PBE F 08Apr2002
22.59753591 0.00000000 0.00000000
0.00000000 22.59753591 0.00000000
0.00000000 0.00000000 22.59753591
11539.40073582
0.04425261 0.00000000 0.00000000
0.00000000 0.04425261 0.00000000
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0.00502685 0.37397953 0.47783326
0.99214657 0.41448791 0.52296007
0.09242756 0.42568901 0.44796184
0.08325098 0.46710559 0.49290113
0.03322790 0.46237884 0.53110061
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0.97090709 0.31732396 0.45889188
0.02561193 0.50971509 0.58018796
0.97657697 0.50885108 0.61971772
0.97287416 0.55398121 0.66127413
0.06960187 0.55595590 0.58530884
0.06306332 0.60080028 0.62833732
0.01430982 0.59876065 0.66431557
0.99710035 0.64277755 0.71286226
0.92502983 0.56411999 0.70950151
0.90829832 0.64889537 0.79055220
0.85973811 0.62048187 0.81560541
0.82895875 0.64716519 0.86167188
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0.84624507 0.70277352 0.88219590
0.81088266 0.73336090 0.93171877
0.76404972 0.70360915 0.96020523
0.73511412 0.73012397 0.00785589
0.82623714 0.79038085 0.94948898
0.79744811 0.81663948 0.99741878
0.75202505 0.78636253 0.02679123
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0.93631342 0.61096789 0.89636942
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0.91948969 0.84145525 0.07855281
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0.86865307 0.83443258 0.11154110
0.86260583 0.88656063 0.15659542
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0.94106944 0.20124061 0.38254267
0.99182562 0.23475168 0.37152324
0.06586632 0.14570673 0.24642698
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0.35711402 0.24438905 0.15197978
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0.31490722 0.32935666 0.29679751
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0.27349648 0.36745273 0.38706735
0.35849709 0.37608923 0.29841559
0.35885683 0.41717773 0.34669130
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0.15038071 0.49651893 0.62488295
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0.06462162 0.49054787 0.69983539
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0.12805752 0.57749563 0.70193484
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0.37226956 0.77805150 0.28450631
0.40001166 0.74529113 0.33732653
0.37761746 0.75552277 0.39377573
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0.44643715 0.70505189 0.32902425
0.47238594 0.67661415 0.37801999
0.45253554 0.68904664 0.43515949
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0.55653105 0.99596918 0.54022766
0.52098185 0.99156443 0.59101507
0.47637814 0.94723812 0.59501753
0.57596444 0.95677308 0.43272523
0.50411084 0.87741060 0.43917269
0.43835441 0.94586125 0.65144080
0.39135790 0.90433846 0.65931311
0.35761899 0.90923751 0.71096934
0.45047086 0.98895864 0.69666637
0.41563518 0.99109430 0.74820036
0.36979276 0.95118027 0.75354923
0.32542273 0.94558039 0.80493664
0.30284882 0.87174732 0.73072526
0.23016370 0.87536892 0.82885204
0.19786995 0.82216279 0.81784908
0.15516432 0.80262969 0.86020722
0.21558053 0.90958685 0.87719612
0.17083011 0.89208036 0.91608593
0.14518934 0.83640577 0.91152275
0.10476926 0.81404821 0.96349517
0.07275870 0.76052282 0.96006395
0.03578276 0.74340868 0.00743206
0.10021310 0.84889887 0.01488634
0.06262889 0.83225956 0.06113107
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