vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 09 30
22:40:41
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
180
2
-1
0.00010000
-0.02000000
0
2
1
262.47200000
1.11000000 0.32000000 0.99000000
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4228.08168837
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134
2 2 1
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No title
F
normal
262.47200000
400.00000000
0.00010000
38
10
318
-1
-1
500.00000000
0
0
0
0
0.00000000
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0.20000000
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T
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1
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262.47200000
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1
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 1.00000000 35.45300000
0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 1.00000000
T
T
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F
134
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
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
Cl 3
Cl 3
Cl 3
Cl 3
Cl 3
Cl 3
type
atomspertype
element
mass
valence
pseudopotential
110Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
18H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
6Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000
11.60244000 0.00000000 0.00000000
0.00000000 11.60244000 0.00000000
0.00000000 0.00000000 31.40832000
4228.08168837
0.08618877 0.00000000 0.00000000
0.00000000 0.08618877 0.00000000
0.00000000 0.00000000 0.03183870
0.10581909 0.00288353 0.61385826
0.26433729 0.00866819 0.31188554
0.09721664 0.00958938 0.43869668
0.26492597 0.00552095 0.48165125
0.10808584 0.00906462 0.26381961
0.27902979 0.00653689 0.65443829
0.09685124 0.17069173 0.56997649
0.26360410 0.17481991 0.35453607
0.09416330 0.17637822 0.39546563
0.26248637 0.17370244 0.52478685
0.15945994 0.17614440 0.22536448
0.32772945 0.17386217 0.69358620
0.09578011 0.33752878 0.61415711
0.26229621 0.34246764 0.31287446
0.09365852 0.34326570 0.43850375
0.26161909 0.34026668 0.48116876
0.10652405 0.34245289 0.26443504
0.26958520 0.33997723 0.65561197
0.09809865 0.50579275 0.57037332
0.26323412 0.50964348 0.35500970
0.09313355 0.51136636 0.39573157
0.26097267 0.50737992 0.52418928
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0.26585773 0.67501840 0.31212394
0.09427483 0.67791013 0.43883701
0.26303316 0.67462225 0.48088192
0.11086420 0.67641001 0.26398126
0.27265608 0.67436780 0.65624030
0.10169533 0.83634168 0.57042298
0.26566722 0.84182271 0.35394839
0.09696909 0.84422673 0.39540728
0.26528644 0.83813255 0.52514512
0.16054620 0.84269895 0.22477685
0.33016732 0.84110519 0.69424426
0.43477148 0.00814747 0.60675335
0.59593747 0.00543409 0.30325914
0.43351431 0.00410165 0.43790811
0.60057976 0.00735700 0.48019523
0.42061164 0.00817096 0.26386714
0.58806747 0.00905595 0.65563311
0.43252889 0.17788406 0.56596755
0.59471060 0.16744550 0.35011342
0.43214719 0.17258706 0.39597286
0.59846720 0.17504628 0.52251007
0.36772358 0.17574934 0.22565762
0.53533045 0.17682110 0.69362696
0.43042095 0.34675310 0.60893090
0.58836947 0.33647319 0.30808846
0.43168577 0.34030815 0.43890215
0.60092152 0.34292087 0.48023736
0.41863270 0.34164694 0.26505300
0.59340305 0.34204150 0.65411246
0.43120550 0.50906069 0.56469397
0.59310035 0.50548219 0.35080736
0.43162413 0.50853205 0.39671327
0.60032763 0.51059326 0.52301505
0.36589750 0.50703421 0.22522455
0.65128266 0.50625013 0.69357347
0.43434324 0.66946221 0.60992403
0.59788278 0.66058014 0.30072595
0.43376450 0.67650512 0.43902682
0.60310629 0.67865772 0.48099338
0.41966424 0.67399358 0.26329299
0.59763419 0.67497832 0.65536881
0.43532110 0.83780250 0.56659644
0.60179828 0.83432004 0.34597904
0.43725017 0.83837723 0.39332052
0.60521006 0.84479960 0.52543659
0.36860798 0.84198801 0.22484053
0.53872180 0.84033368 0.69426382
0.76599484 0.02281379 0.61809459
0.93410489 0.01310510 0.30390171
0.76614745 0.00671156 0.43597449
0.93103398 0.00693763 0.48146478
0.76635493 0.01564250 0.26037507
0.95172594 0.97520496 0.66153432
0.76113940 0.17452250 0.56698952
0.93284943 0.17701775 0.34889467
0.76523165 0.17399231 0.39230802
0.93030598 0.17266137 0.52537167
0.74817580 0.19101883 0.22433057
0.87421461 0.14870549 0.67726311
0.75647333 0.34173194 0.60816614
0.93452735 0.34605119 0.30579832
0.76589804 0.34137797 0.43617298
0.92873083 0.34168972 0.48255025
0.75973873 0.35430284 0.26688762
0.91894140 0.33531375 0.65309162
0.76070613 0.51635595 0.56893615
0.93226139 0.51281246 0.34905529
0.76474285 0.50893256 0.39251079
0.92957199 0.50877780 0.52661599
0.70863785 0.53843562 0.24196705
0.86186029 0.49822467 0.69422984
0.76539655 0.68477807 0.61274366
0.94009390 0.68081437 0.30540264
0.76718520 0.67590356 0.43639546
0.92954568 0.67630150 0.48302027
0.78650407 0.71105090 0.25786112
0.92614454 0.66822467 0.65839212
0.76961627 0.85283563 0.57138572
0.93673913 0.84714171 0.34877877
0.76744089 0.84059143 0.39117774
0.93363658 0.84392449 0.52683648
0.79160023 0.86404606 0.21105225
0.95744989 0.81964372 0.70746687
0.42509737 0.54342109 0.84573180
0.26031537 0.54379019 0.80721467
0.28210279 0.17097879 0.73838856
0.11345746 0.17742681 0.18052823
0.15842391 0.55579915 0.85144634
0.11120191 0.50770290 0.18068113
0.28482199 0.84520885 0.73904919
0.11412066 0.84126702 0.18005168
0.57998579 0.17772439 0.73863367
0.41402823 0.17814734 0.18086426
0.60936909 0.50538724 0.73886521
0.41176248 0.50405225 0.18036702
0.58390070 0.84327375 0.73916665
0.41531117 0.84196780 0.18012464
0.78202562 0.14666865 0.71098993
0.64695114 0.19189393 0.19417321
0.90358316 0.49309230 0.73959536
0.61681302 0.53612150 0.20816647
0.84288343 0.83342283 0.73066961
0.67522535 0.85108505 0.18910927
0.51400170 0.68895565 0.83307262
0.39293146 0.54153729 0.90791723
0.51899909 0.40055045 0.83245870
0.17374925 0.39386441 0.82188582
0.09975289 0.62476937 0.89651695
0.17217851 0.68188307 0.83076352
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