vasp
6.1.1
19Jun20 (build Jun 25 2020 02:42:34) complex parallel
Lin64
2021 07 13
00:27:58
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00001000
-0.02000000
0
2
1
250.00000000
1.11000000 1.33000000 0.32000000
Auto
1
0.20000000
1
F
F
4
Normal (blocked Davidson)
60
1
0.00001000
1
15.36108000 0.00000000 0.00000000
0.00000000 15.36108000 0.00000000
0.00000000 0.00000000 20.86192000
4922.63661360
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0.71947976 0.84259622 0.85272626
1
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4
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125
126
127
128
129
130
131
132
133
1 1 1
0.00000000 0.00000000 0.00000000
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
normal
250.00000000
400.00000000
0.00001000
38
10
336
-1
-1
532.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000
-100
2
F
0
2
1
1
F
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
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
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
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
250.00000000
T
F
0.00000000
0.00000001
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
60
60
84
120
120
168
F
0
-1
0
2
0.00000000
-0.02000000
0
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
1
256
16.00000000
2
0.00001000
0
1.11000000 1.33000000 0.32000000
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
28.08500000 126.90400000 1.00000000
0.00000000 0.00000000 0.00000000
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
22.20738322
1.00000000
F
F
F
F
0
0.10000000
-1.00000000
0.00200000
-0.10000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
F
133
3
ion
element
atomtype
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
I 2
I 2
H 3
H 3
type
atomspertype
element
mass
valence
pseudopotential
129Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
2I 126.90400000 7.00000000 PAW_PBE I 08Apr2002
2H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
15.36108000 0.00000000 0.00000000
0.00000000 15.36108000 0.00000000
0.00000000 0.00000000 20.86192000
4922.63661360
0.06509959 0.00000000 0.00000000
0.00000000 0.06509959 0.00000000
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0.06260537 0.37623339 0.60445801
0.18757298 0.37524312 0.40248772
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0.19356529 0.36836657 0.66637575
0.06231104 0.25483276 0.53316115
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0.23351464 0.24782778 0.72945123
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0.18757298 0.62524312 0.40248772
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0.06310740 0.49957357 0.53573935
0.18757298 0.50024312 0.46752033
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0.25815793 0.49706590 0.69978280
0.06156460 0.86857233 0.59789117
0.18757298 0.87524312 0.40248772
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0.18649321 0.87458419 0.66425810
0.06233022 0.74554994 0.53257358
0.18757298 0.75024312 0.46752033
0.06257298 0.75024312 0.27085086
0.25221519 0.75048137 0.70714377
0.31235505 0.11893555 0.59820915
0.43757298 0.12524312 0.40248772
0.31257298 0.12524312 0.33669367
0.43889643 0.12376887 0.66324653
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0.31257298 0.00024312 0.27085086
0.50249165 0.99639263 0.70343844
0.31409468 0.37406666 0.59425723
0.43757298 0.37524312 0.40248772
0.31257298 0.37524312 0.33669367
0.43357344 0.38369775 0.66660051
0.31239539 0.24602054 0.53276182
0.43757298 0.25024312 0.46752033
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0.38041181 0.25198252 0.70501714
0.31514075 0.62775765 0.59377524
0.43757298 0.62524312 0.40248772
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0.43104275 0.62253459 0.66721298
0.31288014 0.50049408 0.53105090
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0.40209788 0.50211910 0.73619909
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0.43757298 0.87524312 0.40248772
0.31257298 0.87524312 0.33669367
0.43662444 0.86968436 0.66519621
0.31264006 0.75463824 0.53224758
0.43757298 0.75024312 0.46752033
0.31257298 0.75024312 0.27085086
0.40153099 0.74847936 0.72901714
0.56414593 0.13115096 0.59743029
0.68757298 0.12524312 0.40248772
0.56257298 0.12524312 0.33669367
0.68439062 0.11571746 0.66694224
0.56275516 0.00012901 0.53538013
0.68757298 0.00024312 0.46752033
0.56257298 0.00024312 0.27085086
0.64778893 0.99765161 0.73509493
0.56232523 0.37683458 0.60294618
0.68757298 0.37524312 0.40248772
0.56257298 0.37524312 0.33669367
0.69250935 0.37915670 0.66365066
0.56266524 0.25518331 0.53297683
0.68757298 0.25024312 0.46752033
0.56257298 0.25024312 0.27085086
0.74082830 0.24703194 0.70394862
0.56103005 0.62430729 0.60440123
0.68757298 0.62524312 0.40248772
0.56257298 0.62524312 0.33669367
0.69255208 0.62297183 0.66455035
0.56243887 0.50118637 0.53582434
0.68757298 0.50024312 0.46752033
0.56257298 0.50024312 0.27085086
0.73322388 0.50015940 0.72509850
0.56308284 0.86948213 0.59820917
0.68757298 0.87524312 0.40248772
0.56257298 0.87524312 0.33669367
0.68502269 0.87887542 0.66677049
0.56231704 0.74534365 0.53322112
0.68757298 0.75024312 0.46752033
0.56257298 0.75024312 0.27085086
0.72968702 0.75065879 0.71992104
0.81329468 0.12034553 0.60203674
0.93757298 0.12524312 0.40248772
0.81257298 0.12524312 0.33669367
0.94143780 0.11667049 0.66733265
0.81266352 0.00042968 0.53064601
0.93757298 0.00024312 0.46752033
0.81257298 0.00024312 0.27085086
0.97819626 0.99906071 0.73654269
0.81444768 0.37634129 0.59457568
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0.81257298 0.37524312 0.33669367
0.93318291 0.38119988 0.66865677
0.81283958 0.24691976 0.53424215
0.93757298 0.25024312 0.46752033
0.81257298 0.25024312 0.27085086
0.88944762 0.24748623 0.70934136
0.81123329 0.62641999 0.59334473
0.93757298 0.62524312 0.40248772
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0.93201658 0.62171308 0.66454640
0.81286116 0.50136923 0.52993021
0.93757298 0.50024312 0.46752033
0.81257298 0.50024312 0.27085086
0.89021327 0.50528038 0.73213911
0.81237974 0.88166827 0.60134336
0.93757298 0.87524312 0.40248772
0.81257298 0.87524312 0.33669367
0.94113970 0.88244514 0.66691083
0.81226134 0.75494282 0.53380749
0.93757298 0.75024312 0.46752033
0.81257298 0.75024312 0.27085086
0.88335907 0.75217625 0.70552386
0.70889393 0.75001540 0.83094338
0.54535409 0.73320969 0.84117488
0.83976373 0.62728264 0.84621530
0.69494840 0.49687212 0.79190264
0.71947976 0.84259622 0.85272626
T T T
F F F
F F F
T T T
T T T
F F F
F F F
T T T
T T T
F F F
F F F
T T T
T T T
F F F
F F F
T T T
T T T
F F F
F F F
T T T
T T T
F F F
F F F
T T T
T T T
F F F
F F F
T T T
T T T
F F F
F F F
T T T
T T T
F F F
F F F
T T T
T T T
F F F
F F F
T T T
T T T
F F F
F F F
T T T
T T T
F F F
F F F
T T T
T T T
F F F
F F F
T T T
T T T
F F F
F F F
T T T
T T T
F F F
F F F
T T T
T T T
F F F
F F F
T T T
T T T
F F F
F F F
T T T
T T T
F F F
F F F
T T T
T T T
F F F
F F F
T T T
T T T
F F F
F F F
T T T
T T T
F F F
F F F
T T T
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