vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 04 22
14:22:16
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.11000000 0.73000000 0.32000000 0.77000000 0.99000000
Auto
1
0.20000000
1
F
F
1
11.80528913 0.00000000 0.00000000
0.00000000 11.80528913 0.00000000
0.00000000 0.00000000 50.00000000
6968.24257214
0.08470779 0.00000000 0.00000000
0.00000000 0.08470779 0.00000000
0.00000000 0.00000000 0.02000000
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0.09871105 0.29243245 0.29125270
0.07822692 0.29371603 0.23200870
0.83293407 0.29289641 0.21505353
0.88372844 0.29447104 0.31936851
0.09005306 0.04243655 0.21367566
0.09190393 0.04361449 0.31467369
0.09081759 0.04251815 0.26407900
0.83781368 0.29259570 0.26700331
0.33951546 0.04375090 0.29424941
0.34059050 0.04199895 0.23412548
0.57603712 0.29269550 0.28746019
0.57897710 0.29253442 0.22796594
0.33025526 0.29308506 0.21286742
0.36297670 0.29189637 0.31529465
0.59178331 0.04120421 0.21359463
0.58901053 0.04500925 0.31445759
0.59101468 0.04220711 0.26420898
0.33648577 0.29168560 0.26405063
0.84375363 0.54025502 0.29497654
0.83879005 0.54209352 0.23493257
0.09005835 0.79255792 0.29415218
0.09123342 0.79153969 0.23421773
0.83999168 0.79241525 0.21465193
0.84164070 0.79298497 0.31540604
0.07901345 0.54333891 0.21205446
0.09265643 0.54145163 0.31388532
0.09148842 0.54232687 0.26311833
0.84097708 0.79300963 0.26507368
0.33800901 0.54108836 0.29487652
0.34941399 0.54282816 0.23619080
0.59188246 0.79258552 0.29494318
0.59089337 0.79247173 0.23497470
0.34087197 0.79196819 0.21369782
0.34037424 0.79294021 0.31450305
0.59019046 0.54369828 0.21414354
0.58928752 0.53977987 0.31549617
0.59330209 0.54341627 0.26507991
0.34058150 0.79304018 0.26427639
0.81084959 0.40532207 0.38206999
0.84601861 0.39057347 0.29443135
0.83355641 0.19177835 0.23832937
0.83240345 0.39322199 0.23849474
0.84424122 0.19559344 0.29509061
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0.09016242 0.44038032 0.23625235
0.09015924 0.14651980 0.23681342
0.09581411 0.44127253 0.28959846
0.95173610 0.04357842 0.20752821
0.95552854 0.04571538 0.32129875
0.23007248 0.04302767 0.32052422
0.22781777 0.04174264 0.20687747
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0.02274019 0.29342201 0.31937525
0.96910860 0.29327144 0.20688560
0.93920319 0.04635972 0.26449356
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0.33603455 0.39534828 0.23632166
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0.59089594 0.43596205 0.23644729
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0.44007590 0.04389355 0.26342146
0.74175035 0.04558763 0.26491438
0.69222097 0.29276392 0.26755849
0.48646662 0.29310079 0.26091680
0.84101240 0.89561775 0.29172832
0.83896867 0.69095333 0.23832328
0.84026284 0.89486839 0.23813450
0.84115380 0.68987553 0.29164280
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0.59212779 0.64261220 0.23826441
0.58923020 0.94139365 0.29108420
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0.44196306 0.54096363 0.26418091
0.74218073 0.53982486 0.26499074
0.68939785 0.79248364 0.26501102
0.49207997 0.79186326 0.26419942
0.45471699 0.43606554 0.38560398
0.20662979 0.10418232 0.81004769
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0.25550730 0.92092720 0.79043709
0.22584401 0.67097103 0.77569868
0.35508035 0.74383514 0.78182636
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0.18341388 0.79442973 0.73767004
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0.26984330 0.78514615 0.74500665
0.32633337 0.69839435 0.72776104
0.32725486 0.73179680 0.69893302
0.38484761 0.64736167 0.68132559
0.38731660 0.68102797 0.65255439
0.44505971 0.59665736 0.63504959
0.44866102 0.62948218 0.60626413
0.50511267 0.54404665 0.58883348
0.50585643 0.57472981 0.55992146
0.56208334 0.48906020 0.54241360
0.55351585 0.51706297 0.51342839
0.61407523 0.43537519 0.49560299
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0.81914319 0.56016015 0.39978628
0.91449385 0.03079140 0.38498817
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180
2 2 1
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0.50000000 0.00000000 0.00000000
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0.00000000 0.50000000 0.00000000
0.50000000 0.50000000 0.00000000
0.25000000
0.25000000
0.25000000
0.25000000
No title
F
normal
400.00000000
644.87300000
0.00001000
38
10
478
-1
-1
775.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -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
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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
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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
-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
0.00000000
0.00000001
0.30000000
4
0.40000000
0.40000000
1.00000000
0.10000000
1.60000000
1.00000000
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F
-45
100.00000000
1
1
5
F
F
0
1.00000000
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0.00000000
60
60
250
120
120
500
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 0.73000000 0.32000000 0.77000000 0.99000000
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
2
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 16.00000000 1.00000000 12.01100000 35.45300000
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
23.22747524
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
0.00000000
F
180
5
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
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
Cl 5
Cl 5
Cl 5
type
atomspertype
element
mass
valence
pseudopotential
41Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
80O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
38H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
18C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
3Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000
11.80528913 0.00000000 0.00000000
0.00000000 11.80528913 0.00000000
0.00000000 0.00000000 50.00000000
6968.24257214
0.08470779 0.00000000 0.00000000
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0.07822692 0.29371603 0.23200870
0.83293407 0.29289641 0.21505353
0.88372844 0.29447104 0.31936851
0.09005306 0.04243655 0.21367566
0.09190393 0.04361449 0.31467369
0.09081759 0.04251815 0.26407900
0.83781368 0.29259570 0.26700331
0.33951546 0.04375090 0.29424941
0.34059050 0.04199895 0.23412548
0.57603712 0.29269550 0.28746019
0.57897710 0.29253442 0.22796594
0.33025526 0.29308506 0.21286742
0.36297670 0.29189637 0.31529465
0.59178331 0.04120421 0.21359463
0.58901053 0.04500925 0.31445759
0.59101468 0.04220711 0.26420898
0.33648577 0.29168560 0.26405063
0.84375363 0.54025502 0.29497654
0.83879005 0.54209352 0.23493257
0.09005835 0.79255792 0.29415218
0.09123342 0.79153969 0.23421773
0.83999168 0.79241525 0.21465193
0.84164070 0.79298497 0.31540604
0.07901345 0.54333891 0.21205446
0.09265643 0.54145163 0.31388532
0.09148842 0.54232687 0.26311833
0.84097708 0.79300963 0.26507368
0.33800901 0.54108836 0.29487652
0.34941399 0.54282816 0.23619080
0.59188246 0.79258552 0.29494318
0.59089337 0.79247173 0.23497470
0.34087197 0.79196819 0.21369782
0.34037424 0.79294021 0.31450305
0.59019046 0.54369828 0.21414354
0.58928752 0.53977987 0.31549617
0.59330209 0.54341627 0.26507991
0.34058150 0.79304018 0.26427639
0.81084959 0.40532207 0.38206999
0.84601861 0.39057347 0.29443135
0.83355641 0.19177835 0.23832937
0.83240345 0.39322199 0.23849474
0.84424122 0.19559344 0.29509061
0.09539199 0.14434193 0.29002150
0.09016242 0.44038032 0.23625235
0.09015924 0.14651980 0.23681342
0.09581411 0.44127253 0.28959846
0.95173610 0.04357842 0.20752821
0.95552854 0.04571538 0.32129875
0.23007248 0.04302767 0.32052422
0.22781777 0.04174264 0.20687747
0.19465016 0.29243022 0.20599843
0.24167080 0.29208938 0.32942249
0.02274019 0.29342201 0.31937525
0.96910860 0.29327144 0.20688560
0.93920319 0.04635972 0.26449356
0.24266641 0.04341398 0.26370026
0.19104831 0.29281106 0.26428210
0.98937422 0.29286107 0.26329362
0.34523778 0.39238145 0.29064476
0.33679377 0.19201961 0.23642607
0.33603455 0.39534828 0.23632166
0.34576250 0.19245367 0.29057991
0.58824498 0.14515394 0.28984788
0.59089594 0.43596205 0.23644729
0.59113285 0.14896387 0.23607793
0.58956512 0.44037896 0.29075460
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