vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 10 18
22:20:58
No title
0
Accurate
Normal (blocked Davidson)
F
1
2
1
60
2
2
0.00001000
-0.02000000
2000
3
1
400.00000000
0.77000000 0.32000000 0.73000000 0.75000000 0.72000000
Auto
1
0.20000000
1
F
F
1
14.45355148 -0.18374259 -0.32046829
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-0.31912234 0.06542946 13.80060596
2797.21234823
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0.92846920 0.02482667 0.76066157
0.95298090 0.94860521 0.82833649
0.02293123 0.96491592 0.92131812
0.06620728 0.06711654 0.05152069
0.97436081 0.93368768 0.01133059
0.95844554 0.00177115 0.66594815
0.99456216 0.87228697 0.76542446
0.96554929 0.99173526 0.17541694
0.94638565 0.07825005 0.21738761
0.88829267 0.08169531 0.29500316
0.93458619 0.90512732 0.21462829
0.87443333 0.90810023 0.28901539
0.84679282 0.99468915 0.32467841
0.71354963 0.05007512 0.39772917
0.71048854 0.10070484 0.48614072
0.64773095 0.17485442 0.49669244
0.65171351 0.06976861 0.32134787
0.58879663 0.14201650 0.33312407
0.58829308 0.19523138 0.41880662
0.87848630 0.18122178 0.33384794
0.76717327 0.07470515 0.56460360
0.84614430 0.47053751 0.09137451
0.85558642 0.57398233 0.12987450
0.92190618 0.59564265 0.04737839
0.89741455 0.49769163 0.00433458
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0.59671895 0.34260289 0.94046088
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0.67340292 0.41984430 0.80272090
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0.38495974 0.26880812 0.68680578
0.34871553 0.21651334 0.60656784
0.25398666 0.21756730 0.58260793
0.32354968 0.30592144 0.75006833
0.22973686 0.30601049 0.72446862
0.19442189 0.26769024 0.63760251
0.51525928 0.19441631 0.88949804
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0.75572710 0.84095583 0.73184362
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0.69295351 0.82795178 0.63969381
0.80311084 0.74767984 0.74614039
0.69518997 0.72437117 0.61593677
0.65882265 0.95333876 0.83491280
0.60275530 0.96273404 0.67823759
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0.89373230 0.57630312 0.68352513
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0.92532162 0.24287391 0.83696423
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0.25165931 0.65497028 0.01202014
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1
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132
133
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142
143
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145
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209
210
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212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
1 1 1
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1.00000000 -0.00000000 0.00000000
-0.00000000 1.00000000 -0.00000000
0.00000000 -0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
1.00000000
No title
F
accura
400.00000000
644.87300000
0.00001000
38
11
573
-1
-1
910.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
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-100
2
F
0
2
1
1
F
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1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
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1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
-5
2
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
96
96
90
192
192
180
F
2000
2
0
3
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
2000
256
16.00000000
2
0.00001000
0
0.77000000 0.32000000 0.73000000 0.75000000 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
3
4
-1
T
F
F
F
F
F
3
-1
F
12.01100000 1.00000000 16.00000000 14.00100000 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
-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
-0.84910000
0.12340000
1.00000000
0.00000000
0
7.14181876
1.00000000
F
F
F
F
0
0.10000000
-1.00000000
0.00200000
-0.10000000
0.00000000
0.00000000 0.00000000 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
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-2.00000000
-2.00000000
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
60
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
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F
235
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
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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
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
O 3
N 4
N 4
N 4
N 4
N 4
N 4
N 4
N 4
N 4
N 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
type
atomspertype
element
mass
valence
pseudopotential
110C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
60H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
25O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
10N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
30F 18.99800000 7.00000000 PAW_PBE F 08Apr2002
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