vasp
6.1.1
19Jun20 (build Jun 25 2020 02:42:34) complex parallel
Lin64
2021 07 11
20:45:58
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00001000
-0.02000000
0
2
1
262.47200000
1.11000000 0.99000000 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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0.79533310 0.56359107 0.86001219
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128
129
130
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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
262.47200000
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
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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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
-5
2
262.47200000
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
64
64
84
128
128
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 0.99000000 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 35.45300000 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
Cl 2
Cl 2
H 3
H 3
type
atomspertype
element
mass
valence
pseudopotential
129Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
2Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000
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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0.05990808 0.99876707 0.53540229
0.18520589 0.99997056 0.46677298
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0.13538026 0.00006780 0.71411801
0.06025077 0.37569029 0.60100838
0.18520589 0.37497056 0.40174037
0.06020589 0.37497056 0.33594632
0.18890838 0.37390059 0.66453112
0.05978457 0.25397413 0.53189074
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0.25661022 0.24847314 0.70090213
0.05808712 0.62525571 0.60321434
0.18520589 0.62497056 0.40174037
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0.18861112 0.62556204 0.66477487
0.05999758 0.50092567 0.53540800
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0.25946589 0.49974307 0.69791423
0.05699284 0.86884818 0.59982750
0.18520589 0.87497056 0.40174037
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0.18418945 0.87368813 0.66409435
0.05976078 0.74635016 0.53281606
0.18520589 0.74997056 0.46677298
0.06020589 0.74997056 0.27010351
0.25753282 0.75046277 0.70177091
0.31155506 0.11820338 0.59689564
0.43520589 0.12497056 0.40174037
0.31020589 0.12497056 0.33594632
0.43330876 0.13157814 0.66513744
0.30993043 0.99894715 0.52860313
0.43520589 0.99997056 0.46677298
0.31020589 0.99997056 0.27010351
0.49330637 0.99955189 0.69847706
0.31274415 0.37299064 0.59277904
0.43520589 0.37497056 0.40174037
0.31020589 0.37497056 0.33594632
0.42930406 0.37300193 0.66646295
0.31008223 0.24501385 0.53147076
0.43520589 0.24997056 0.46677298
0.31020589 0.24997056 0.27010351
0.40172887 0.25041621 0.73410291
0.31181180 0.62556087 0.59284620
0.43520589 0.62497056 0.40174037
0.31020589 0.62497056 0.33594632
0.42896526 0.62461466 0.66608902
0.31039400 0.49933668 0.52961102
0.43520589 0.49997056 0.46677298
0.31020589 0.49997056 0.27010351
0.40338020 0.49878399 0.72976090
0.31048586 0.88028005 0.59730185
0.43520589 0.87497056 0.40174037
0.31020589 0.87497056 0.33594632
0.43356673 0.86762273 0.66423854
0.31000336 0.75360537 0.53160398
0.43520589 0.74997056 0.46677298
0.31020589 0.74997056 0.27010351
0.40302499 0.74815885 0.73297709
0.56022042 0.13095037 0.59879638
0.68520589 0.12497056 0.40174037
0.56020589 0.12497056 0.33594632
0.68476051 0.12743325 0.66655580
0.55959793 0.00162047 0.53435159
0.68520589 0.99997056 0.46677298
0.56020589 0.99997056 0.27010351
0.63950611 0.00176053 0.72216269
0.56028681 0.37462028 0.60466390
0.68520589 0.37497056 0.40174037
0.56020589 0.37497056 0.33594632
0.69093112 0.37583171 0.66712661
0.56020633 0.25458165 0.53258417
0.68520589 0.24997056 0.46677298
0.56020589 0.24997056 0.27010351
0.71904376 0.25044174 0.73065588
0.55856855 0.62287447 0.60301269
0.68520589 0.62497056 0.40174037
0.56020589 0.62497056 0.33594632
0.68891885 0.61935388 0.66429534
0.56018645 0.49848646 0.53582857
0.68520589 0.49997056 0.46677298
0.56020589 0.49997056 0.27010351
0.71880037 0.49966288 0.73354049
0.55636713 0.86954930 0.59437985
0.68520589 0.87497056 0.40174037
0.56020589 0.87497056 0.33594632
0.67988217 0.88135672 0.65955641
0.55960563 0.74357791 0.53182695
0.68520589 0.74997056 0.46677298
0.56020589 0.74997056 0.27010351
0.71709228 0.75373500 0.71239895
0.80782888 0.11722779 0.59796563
0.93520589 0.12497056 0.40174037
0.81020589 0.12497056 0.33594632
0.93529863 0.12413953 0.66287504
0.81018317 0.99768060 0.52930918
0.93520589 0.99997056 0.46677298
0.81020589 0.99997056 0.27010351
0.98724527 0.99886448 0.71254588
0.80633514 0.37381447 0.59263514
0.93520589 0.37497056 0.40174037
0.81020589 0.37497056 0.33594632
0.93162226 0.37523972 0.66348421
0.81010809 0.24488463 0.53218679
0.93520589 0.24997056 0.46677298
0.81020589 0.24997056 0.27010351
0.86395689 0.24970160 0.69977076
0.80816418 0.62548402 0.59392470
0.93520589 0.62497056 0.40174037
0.81020589 0.62497056 0.33594632
0.92829007 0.62858945 0.66683003
0.81025682 0.50053932 0.52977351
0.93520589 0.49997056 0.46677298
0.81020589 0.49997056 0.27010351
0.86450762 0.50036342 0.70046909
0.80999928 0.87992422 0.59898416
0.93520589 0.87497056 0.40174037
0.81020589 0.87497056 0.33594632
0.93213344 0.86990403 0.66885999
0.81037375 0.75342706 0.53239375
0.93520589 0.74997056 0.46677298
0.81020589 0.74997056 0.27010351
0.87507420 0.74843847 0.72709469
0.76774773 0.76947643 0.81430199
0.87484462 0.56399463 0.88128907
0.69939838 0.70733716 0.88756185
0.78382517 0.86057477 0.83947217
0.79533310 0.56359107 0.86001219
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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