vasp
6.3.2
27Jun22 (build Oct 31 2022 02:11:08) complex parallel
Lin64
2023 06 16
16:13:40
0
Accurate
Damped
F
T
2
1
300
2
-1
0.00001000
-0.02000000
0
2
1
500.00000000
280
2.35000000 1.46000000 1.14000000
F
0.40000000
0
0.05000000
1
F
T
10
F
T
1
MBJ
T
8.20628661 0.00000000 0.00000000
-4.10314331 7.10685268 0.00000000
0.00000000 0.00000000 10.11367007
589.83803725
0.12185780 0.07035463 0.00000000
0.00000000 0.14070926 0.00000000
0.00000000 0.00000000 0.09887607
0.33333333 0.66666667 0.33694606
0.66666667 0.33333333 0.66305394
0.00000000 0.00000000 0.00000000
0.33333333 0.66666667 0.81372025
0.66666667 0.33333333 0.18627975
0.17043557 0.82956443 0.66530447
0.17043557 0.34087114 0.66530447
0.65912886 0.82956443 0.66530447
0.34087114 0.17043557 0.33469553
0.82956443 0.17043557 0.33469553
0.82956443 0.65912886 0.33469553
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.50000000 0.50000000 0.00000000
1
2
3
4
5
6
7
8
9
10
11
12
13
14
5 5 4
0.00000000 0.00000000 0.00000000
0.20000000 0.00000000 0.00000000
0.00000000 0.20000000 0.00000000
0.00000000 0.00000000 0.25000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.20000000 -0.00000000 0.00000000
0.00000000 0.20000000 0.00000000
-0.20000000 0.20000000 0.00000000
0.40000000 -0.00000000 0.00000000
0.00000000 0.40000000 0.00000000
-0.40000000 0.40000000 0.00000000
0.20000000 0.20000000 0.00000000
-0.20000000 0.40000000 0.00000000
-0.40000000 0.20000000 0.00000000
0.40000000 0.20000000 0.00000000
-0.20000000 -0.40000000 0.00000000
0.40000000 0.40000000 0.00000000
0.00000000 0.00000000 0.25000000
0.20000000 -0.00000000 0.25000000
0.00000000 0.20000000 0.25000000
-0.20000000 0.20000000 0.25000000
-0.20000000 0.00000000 0.25000000
0.00000000 -0.20000000 0.25000000
0.20000000 -0.20000000 0.25000000
0.40000000 -0.00000000 0.25000000
0.00000000 0.40000000 0.25000000
-0.40000000 0.40000000 0.25000000
-0.40000000 0.00000000 0.25000000
0.00000000 -0.40000000 0.25000000
0.40000000 -0.40000000 0.25000000
0.20000000 0.20000000 0.25000000
-0.20000000 0.40000000 0.25000000
-0.40000000 0.20000000 0.25000000
-0.20000000 -0.20000000 0.25000000
0.20000000 -0.40000000 0.25000000
0.40000000 -0.20000000 0.25000000
0.40000000 0.20000000 0.25000000
-0.20000000 -0.40000000 0.25000000
0.40000000 0.40000000 0.25000000
-0.40000000 -0.20000000 0.25000000
0.20000000 0.40000000 0.25000000
-0.40000000 -0.40000000 0.25000000
0.00000000 0.00000000 0.50000000
0.20000000 -0.00000000 0.50000000
0.00000000 0.20000000 0.50000000
-0.20000000 0.20000000 0.50000000
0.40000000 -0.00000000 0.50000000
0.00000000 0.40000000 0.50000000
-0.40000000 0.40000000 0.50000000
0.20000000 0.20000000 0.50000000
-0.20000000 0.40000000 0.50000000
-0.40000000 0.20000000 0.50000000
0.40000000 0.20000000 0.50000000
-0.20000000 -0.40000000 0.50000000
0.40000000 0.40000000 0.50000000
0.01000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.01000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
0.02000000
unknown system
F
accura
500.00000000
503.85200000
0.00001000
53
10
320
-1
-1
120.00000000
0
0
0
0
0.00000000
0
0.05000000
0.50000000
T
T
F
0.00000000 0.00000000 0.00000000
-100
2
F
0
2
1
1
T
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
T
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
T
F
300
-5
2
500.00000000
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
80
120
120
160
F
0
-1
0
2
0.00000000
-0.02000000
0
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
1
256
10.00000000
2
0.00001000
10
2.35000000 1.46000000 1.14000000
301
10.00000000
-10.00000000
0.00000000
1
F
F
T
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
64
4
-1
T
F
F
F
F
F
3
-1
F
132.90000000 208.98000000 79.90400000
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
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
25.27877302
1.00000000
F
F
F
F
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
1
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
1
F
F
14
3
ion
element
atomtype
Cs 1
Cs 1
Cs 1
Bi 2
Bi 2
Br 3
Br 3
Br 3
Br 3
Br 3
Br 3
Br 3
Br 3
Br 3
type
atomspertype
element
mass
valence
pseudopotential
3Cs 132.90000000 9.00000000 PAW_PBE Cs_sv 08Apr2002
2Bi 208.98000000 15.00000000 PAW_PBE Bi_d 06Sep2000
9Br 79.90400000 7.00000000 PAW_PBE Br 06Sep2000
8.20628661 0.00000000 0.00000000
-4.10314331 7.10685268 0.00000000
0.00000000 0.00000000 10.11367007
589.83803725
0.12185780 0.07035463 0.00000000
0.00000000 0.14070926 0.00000000
0.00000000 0.00000000 0.09887607
0.33333333 0.66666667 0.33694606
0.66666667 0.33333333 0.66305394
0.00000000 0.00000000 0.00000000
0.33333333 0.66666667 0.81372025
0.66666667 0.33333333 0.18627975
0.17043557 0.82956443 0.66530447
0.17043557 0.34087114 0.66530447
0.65912886 0.82956443 0.66530447
0.34087114 0.17043557 0.33469553
0.82956443 0.17043557 0.33469553
0.82956443 0.65912886 0.33469553
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.50000000 0.50000000 0.00000000
1.00000000
287.76821853
-5858.66427061
-2660.29818941
-129.69664800
7269.43953206
-2231.20764424
-0.00754278
1705.59453041
8901.47307652
7284.40106247
7284.40860526
7284.40483386
6590.02171466
6590.02979364
6590.02575415
6446.62903279
6446.63437860
6446.63170570
6411.78074623
6411.78572120
6411.78323371
6408.27662393
6408.28128456
6408.27895425
2.00000000
5101.81421751
5101.82046417
5101.81734084
1.03795388
4868.50409264
4868.50409863
4868.50409564
1.13045210
4757.52936178
4757.52936178
4757.52936178
1.18783778
4724.72410058
4724.72410058
4724.72410058
1.22176122
4711.50001581
4711.50001581
4711.50001581
1.24651935
4707.21000553
4707.21000553
4707.21000553
1.26711912
4706.47935923
4706.47935923
4706.47935923
1.28618926
4706.96037321
4706.96037321
4706.96037321
1.30020526
4707.93388916
4707.93388916
4707.93388916
1.30798728
4708.61416454
4708.61416454
4708.61416454
1.31139979
4708.90915410
4708.90915410
4708.90915410
1.31296966
4709.02562891
4709.02562891
4709.02562891
1.31436425
4709.10728314
4709.10728314
4709.10728314
1.31605021
4709.18751494
4709.18751494
4709.18751494
1.31779528
4709.26875326
4709.26875326
4709.26875326
1.31927569
4709.34605648
4709.34605648
4709.34605648
1.32035723
4709.41424094
4709.41424094
4709.41424094
1.32108380
4709.47145838
4709.47145838
4709.47145838
1.32157287
4709.51742531
4709.51742531
4709.51742531
1.32193232
4709.55314394
4709.55314394
4709.55314394
1.32222519
4709.58032496
4709.58032496
4709.58032496
1.32247397
4709.60095725
4709.60095725
4709.60095725
1.32268136
4709.61684944
4709.61684944
4709.61684944
1.32284757
4709.62932034
4709.62932034
4709.62932034
1.32297678
4709.63921468
4709.63921468
4709.63921468
1.32307605
4709.64709299
4709.64709299
4709.64709299
1.32315261
4709.65337498
4709.65337498
4709.65337498
1.32321222
4709.65839121
4709.65839121
4709.65839121
1.32325904
4709.66240379
4709.66240379
4709.66240379
1.32329600
4709.66562612
4709.66562612
4709.66562612
1.32332523
4709.66823371
4709.66823371
4709.66823371
1.32334834
4709.67036656
4709.67036656
4709.67036656
1.32336659
4709.67213320
4709.67213320
4709.67213320
1.32338099
4709.67361705
4709.67361705
4709.67361705
1.32339235
4709.67488427
4709.67488427
4709.67488427
1.32340131
4709.67598787
4709.67598787
4709.67598787
1.32340838
4709.67696965
4709.67696965
4709.67696965
1.32341395
4709.67786445
4709.67786445
4709.67786445
1.32341835
4709.67870069
4709.67870069
4709.67870069
1.32342182
4709.67950188
4709.67950188
4709.67950188
1.32342455
4709.68028769
4709.68028769
4709.68028769
1.32342670
4709.68107468
4709.68107468
4709.68107468
1.32342840
4709.68187760
4709.68187760
4709.68187760
1.32342974
4709.68270895
4709.68270895
4709.68270895
1.32343079
4709.68358016
4709.68358016
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1.32343162
4709.68450208
4709.68450208
4709.68450208
1.32343227
4709.68548476
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1.32343279
4709.68653779
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1.32343319
4709.68767063
4709.68767063
4709.68767063
1.32343351
4709.68889251
4709.68889251
4709.68889251
1.32343376
4709.69021273
4709.69021273
4709.69021273
1.32343396
4709.69164079
4709.69164079
4709.69164079
1.32343411
4709.69318639
4709.69318639
4709.69318639
1.32343424
4709.69485957
4709.69485957
4709.69485957
1.32343433
4709.69667081
4709.69667081
4709.69667081
1.32343441
4709.69863094
4709.69863094
4709.69863094
1.32343447
4709.70075135
4709.70075135
4709.70075135
1.32343451
4709.70304390
4709.70304390
4709.70304390
1.32343455
4709.70552102
4709.70552102
4709.70552102
1.32343457
4709.70819561
4709.70819561
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1.32343459
4709.71108119
4709.71108119
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1.32343460
4709.71419181
4709.71419181
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1.32343461
4709.71754200
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1.32343461
4709.72114691
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1.32343461
4709.72502208
4709.72502208
4709.72502208
1.32343460
4709.72918370
4709.72918370
4709.72918370
1.32343460
4709.73364819
4709.73364819
4709.73364819
1.32343459
4709.73843248
4709.73843248
4709.73843248
1.32343457
4709.74355383
4709.74355383
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1.32343456
4709.74902981
4709.74902981
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1.32343454
4709.75487827
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1.32343452
4709.76111718
4709.76111718
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1.32343449
4709.76776474
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1.32343447
4709.77483923
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1.32343444
4709.78235913
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1.32343441
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1.32343437
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1.32343434
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1.32343430
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1.32343382
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4710.01830648
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