vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 08 28
09:07:54
CO2 (P1) ~ CO2 (VASP) test-14
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
2
0.00001000
-0.02000000
100
2
1
400.00000000
0.73000000 0.77000000
Auto
1
0.20000000
1
F
F
1
6.55650000 0.00000000 0.00000000
0.00000000 4.00000000 0.00000000
0.00000000 0.00000000 4.00000000
104.90400000
0.15252040 0.00000000 0.00000000
0.00000000 0.25000000 0.00000000
0.00000000 0.00000000 0.25000000
0.30837769 0.52704125 0.51000000
0.69829609 0.52704125 0.51000000
0.50333689 0.52704125 0.51000000
1
2
3
2 4 4
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.25000000 0.00000000
0.00000000 0.00000000 0.25000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.25000000 0.00000000
0.50000000 0.25000000 0.00000000
0.00000000 0.50000000 0.00000000
0.50000000 0.50000000 0.00000000
0.00000000 0.25000000 0.25000000
0.50000000 0.25000000 0.25000000
0.00000000 0.50000000 0.25000000
0.50000000 0.50000000 0.25000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.50000000
0.03125000
0.03125000
0.12500000
0.12500000
0.06250000
0.06250000
0.12500000
0.12500000
0.12500000
0.12500000
0.03125000
0.03125000
CO2 (P1) ~ CO2 (VASP) test-14
F
normal
400.00000000
644.87300000
0.00001000
38
11
12
-1
-1
16.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000
-100
2
F
0
2
1
1
F
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
0.00100000
0.00000021
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
32
20
20
64
40
40
F
100
2
0
2
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
100
256
16.00000000
2
0.00001000
0
0.73000000 0.77000000
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
16.00000000 12.01100000
0.00000000 0.00000000
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
20.98080000
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
0.80000001
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
F
3
2
ion
element
atomtype
O 1
O 1
C 2
type
atomspertype
element
mass
valence
pseudopotential
2O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
1C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
6.55650000 0.00000000 0.00000000
0.00000000 4.00000000 0.00000000
0.00000000 0.00000000 4.00000000
104.90400000
0.15252040 0.00000000 0.00000000
0.00000000 0.25000000 0.00000000
0.00000000 0.00000000 0.25000000
0.30837769 0.52704125 0.51000000
0.69829609 0.52704125 0.51000000
0.50333689 0.52704125 0.51000000
10.19672554
-274.44487513
-597.62006090
66.69814698
801.62100016
-805.78774730
-0.00753304
-110.22430574
1011.65361594
102.08496652
102.09249956
102.08747753
-11.89712802
-11.89782051
-11.89735885
-23.33124706
-23.35782358
-23.34010590
-23.47809562
-23.50470059
-23.48696395
-23.48014936
-23.50675648
-23.48901840
-22.29817619
-22.32454518
-22.30696586
-22.15993708
-22.18649680
-22.16879032
-22.11474643
-22.14120474
-22.12356587
-22.11160530
-22.13803292
-22.12041451
-22.11261081
-22.13905210
-22.12142457
-22.11378947
-22.14021702
-22.12259865
-22.11390894
-22.14033503
-22.12271764
-22.11401018
-22.14043836
-22.12281958
10.19672554
-274.44487513
-619.68636163
68.17230174
1287.81181391
-1291.94913724
0.02642759
-213.89452030
1011.65361594
-22.11400958
-22.14043717
-22.12281878
6.55650000 0.00000000 0.00000000
0.00000000 4.00000000 0.00000000
0.00000000 0.00000000 4.00000000
104.90400000
0.15252040 0.00000000 0.00000000
0.00000000 0.25000000 0.00000000
0.00000000 0.00000000 0.25000000
0.30837769 0.52704125 0.51000000
0.69829609 0.52704125 0.51000000
0.50333689 0.52704125 0.51000000
7.25884707 0.00000000 0.00000000
-7.25884707 0.00000000 -0.00000000
0.00000000 0.00000000 0.00000000
-300.07925447 0.00000000 -0.00000000
-0.00000000 -23.28801368 0.00000000
-0.00000000 0.00000000 -23.28801368
-22.11400958
-22.14043717
-22.12281878
10.19672554
3.70377517
-795.27437244
71.39929815
1287.84311981
-1291.98028982
0.02382595
-307.76658743
1011.65361594
-10.20088913
-10.22471508
-10.20883111
-12.88947648
-12.91443685
-12.89779660
-11.57744947
-11.60337378
-11.58609091
-11.27873722
-11.30527691
-11.28758378
-11.27114451
-11.29757737
-11.27995546
-11.27157395
-11.29803493
-11.28039427
-11.27124327
-11.29767741
-11.28005465
-11.27114243
-11.29758522
-11.27995670
10.19672554
3.70377517
-858.72064037
74.49050616
2664.69658050
-2670.53742645
0.02644386
-246.78071660
1011.65361594
-11.27113624
-11.29758010
-11.27995086
6.55650000 0.00000000 0.00000000
0.00000000 4.00000000 0.00000000
0.00000000 0.00000000 4.00000000
104.90400000
0.15252040 0.00000000 0.00000000
0.00000000 0.25000000 0.00000000
0.00000000 0.00000000 0.25000000
0.36178821 0.52704125 0.51000000
0.64488557 0.52704125 0.51000000
0.50333689 0.52704125 0.51000000
-62.34952688 0.00000000 0.00000000
62.34952688 0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000
1751.41677772 0.00000000 0.00000000
-0.00000000 -22.82215549 0.00000000
-0.00000000 0.00000000 -22.82215549
-11.27113624
-11.29758010
-11.27995086
10.19672554
-253.48940100
-681.89958265
70.94049934
2663.40729848
-2669.24713944
0.02240780
-175.12707586
1011.65361594
-23.54265185
-23.56505965
-23.55012111
-23.15493788
-23.18147795
-23.16378457
-22.61691917
-22.64321486
-22.62568440
-22.57730267
-22.60379611
-22.58613382
-22.57661397
-22.60320019
-22.58547604
-22.57449135
-22.60101547
-22.58333272
-22.57452091
-22.60104379
-22.58336187
-22.57449533
-22.60102220
-22.58333762
10.19672554
-253.48940100
-638.58378705
68.65603009
1375.73997213
-1379.95429227
0.02652822
-216.81988094
1011.65361594
-22.57448933
-22.60101756
-22.58333207
6.55650000 0.00000000 0.00000000
0.00000000 4.00000000 0.00000000
0.00000000 0.00000000 4.00000000
104.90400000
0.15252040 0.00000000 0.00000000
0.00000000 0.25000000 0.00000000
0.00000000 0.00000000 0.25000000
0.31394740 0.52704125 0.51000000
0.69272638 0.52704125 0.51000000
0.50333689 0.52704125 0.51000000
5.25140403 0.00000000 0.00000000
-5.25140403 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
-216.01239175 0.00000000 0.00000000
0.00000000 -22.82870090 0.00000000
0.00000000 0.00000000 -22.82870090
-22.57448933
-22.60101756
-22.58333207
10.19672554
-238.67723406
-649.05322204
68.84418744
1376.08133700
-1380.29569443
0.02667367
-221.56397254
1011.65361594
-22.78758348
-22.81425715
-22.79647471
-22.79209312
-22.81870218
-22.80096281
-22.79030190
-22.81689953
-22.79916778
-22.79020135
-22.81678416
-22.79906229
-22.79018739
-22.81677181
-22.79904887
-22.79017644
-22.81676238
-22.79903842
10.19672554
-238.67723406
-651.92503109
69.00066696
1444.68743267
-1448.96000990
0.02658631
-218.79292661
1011.65361594
-22.79017425
-22.81676056
-22.79903635
6.55650000 0.00000000 0.00000000
0.00000000 4.00000000 0.00000000
0.00000000 0.00000000 4.00000000
104.90400000
0.15252040 0.00000000 0.00000000
0.00000000 0.25000000 0.00000000
0.00000000 0.00000000 0.25000000
0.31766379 0.52704125 0.51000000
0.68900999 0.52704125 0.51000000
0.50333689 0.52704125 0.51000000
3.54789371 0.00000000 0.00000000
-3.54789371 0.00000000 -0.00000000
0.00000000 0.00000000 0.00000000
-149.52338379 -0.00000000 0.00000000
0.00000000 -22.83276443 0.00000000
0.00000000 0.00000000 -22.83276443
-22.79017425
-22.81676056
-22.79903635
10.19672554
-207.39883441
-673.57812739
69.39315254
1444.54092947
-1448.81341247
0.02676680
-228.94726054
1011.65361594
-22.92644453
-22.95321133
-22.93536679
-22.94173682
-22.96844982
-22.95064115
-22.93280474
-22.95949468
-22.94170138
-22.93251009
-22.95918249
-22.94140089
-22.93242457
-22.95910117
-22.94131677
-22.93241169
-22.95908948
-22.94130429
10.19672554
-207.39883441
-679.79880687
69.72530224
1606.01842794
-1610.42716748
0.02667822
-222.92835030
1011.65361594
-22.93240919
-22.95908740
-22.94130193
6.55650000 0.00000000 0.00000000
0.00000000 4.00000000 0.00000000
0.00000000 0.00000000 4.00000000
104.90400000
0.15252040 0.00000000 0.00000000
0.00000000 0.25000000 0.00000000
0.00000000 0.00000000 0.25000000
0.32498718 0.52704125 0.51000000
0.68168660 0.52704125 0.51000000
0.50333689 0.52704125 0.51000000
-0.83424173 0.00000000 0.00000000
0.83424173 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
11.34086097 0.00000000 0.00000000
0.00000000 -22.41819945 0.00000000
0.00000000 0.00000000 -22.41819945
-22.93240919
-22.95908740
-22.94130193
10.19672554
-213.57660557
-675.54193136
69.64767313
1605.70193656
-1610.11041871
0.02663055
-220.93658398
1011.65361594
-22.93895790
-22.96558845
-22.94783475
-22.93920908
-22.96586536
-22.94809451
-22.93887201
-22.96553228
-22.94775877
-22.93885292
-22.96551693
-22.94774092
10.19672554
-213.57660557
-674.30866750
69.58228122
1573.31136929
-1577.69163724
0.02666362
-222.13259977
1011.65361594
-22.93885446
-22.96551808
-22.94774233
6.55650000 0.00000000 0.00000000
0.00000000 4.00000000 0.00000000
0.00000000 0.00000000 4.00000000
104.90400000
0.15252040 0.00000000 0.00000000
0.00000000 0.25000000 0.00000000
0.00000000 0.00000000 0.25000000
0.32359300 0.52704125 0.51000000
0.68308078 0.52704125 0.51000000
0.50333689 0.52704125 0.51000000
0.12085139 0.00000000 0.00000000
-0.12085139 0.00000000 -0.00000000
0.00000000 0.00000000 0.00000000
-22.39993765 0.00000000 0.00000000
-0.00000000 -22.34560659 0.00000000
-0.00000000 0.00000000 -22.34560659
-22.93885446
-22.96551808
-22.94774233
10.19672554
-212.80087576
-674.85688798
69.59276792
1572.28831458
-1576.66833146
0.02666887
-222.37099135
1011.65361594
-22.93899369
-22.96566257
-22.94788332
-22.93900128
-22.96566726
-22.94788994
10.19672554
-212.80087576
-674.99339861
69.59990120
1575.06701921
-1579.44945138
0.02666548
-222.23919710
1011.65361594
-22.93899547
-22.96566094
-22.94788396