Enter the name of the KIM Model you wish to perform calculations for:
Enter the name of the species you wish to simulate:
Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'):
Enter the lattice constant 'a' in meters:
If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored):
Parameters Input: Mo bcc Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Mo__MO_228581001644_001 [3.1582519710100003]
CELL_SIZE_MIN: 5
CELL_SIZE_MAX: 7
Smallest System Size: 250
Largest System Size: 686
[Calculation]
Supercell Size:
5
Unrelaxed Cell:
[[15.79125986 0. 0. ]
[ 0. 15.79125986 0. ]
[ 0. 0. 15.79125986]]
Unrelaxed Cell Vector:
[15.79125985505, 0.0, 15.79125985505, 0.0, 0.0, 15.79125985505]
Unrelaxed Cell Energy:
-1595.02039293
Energy of Unrelaxed Cell With Vacancy:
-1595.02039293
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 21:58:51 -1582.260230 1.5254
FIRE: 1 21:58:51 -1582.450344 1.2951
FIRE: 2 21:58:51 -1582.732491 0.9168
FIRE: 3 21:58:51 -1583.013018 0.5446
FIRE: 4 21:58:51 -1583.259940 0.5355
FIRE: 5 21:58:51 -1583.459980 0.4149
FIRE: 6 21:58:51 -1583.595429 0.2854
FIRE: 7 21:58:51 -1583.668424 0.3243
FIRE: 8 21:58:51 -1583.703338 0.3565
FIRE: 9 21:58:51 -1583.716254 0.3368
FIRE: 10 21:58:51 -1583.739834 0.2989
FIRE: 11 21:58:51 -1583.770071 0.2458
FIRE: 12 21:58:51 -1583.802087 0.2192
FIRE: 13 21:58:51 -1583.831172 0.1834
FIRE: 14 21:58:51 -1583.853730 0.1363
FIRE: 15 21:58:51 -1583.867934 0.0852
FIRE: 16 21:58:51 -1583.874088 0.0918
FIRE: 17 21:58:52 -1583.871893 0.0944
FIRE: 18 21:58:52 -1583.872284 0.0939
FIRE: 19 21:58:52 -1583.873041 0.0929
FIRE: 20 21:58:52 -1583.874109 0.0912
FIRE: 21 21:58:52 -1583.875418 0.0890
FIRE: 22 21:58:52 -1583.876880 0.0860
FIRE: 23 21:58:52 -1583.878402 0.0822
FIRE: 24 21:58:52 -1583.879892 0.0774
FIRE: 25 21:58:52 -1583.881399 0.0707
FIRE: 26 21:58:52 -1583.882792 0.0616
FIRE: 27 21:58:52 -1583.883916 0.0492
FIRE: 28 21:58:52 -1583.884642 0.0327
FIRE: 29 21:58:52 -1583.884943 0.0315
FIRE: 30 21:58:52 -1583.884968 0.0311
FIRE: 31 21:58:52 -1583.885015 0.0305
FIRE: 32 21:58:52 -1583.885083 0.0295
FIRE: 33 21:58:52 -1583.885169 0.0282
FIRE: 34 21:58:52 -1583.885271 0.0266
FIRE: 35 21:58:52 -1583.885383 0.0248
FIRE: 36 21:58:52 -1583.885501 0.0227
FIRE: 37 21:58:52 -1583.885635 0.0202
FIRE: 38 21:58:52 -1583.885782 0.0172
FIRE: 39 21:58:52 -1583.885936 0.0162
FIRE: 40 21:58:52 -1583.886092 0.0170
FIRE: 41 21:58:52 -1583.886246 0.0174
FIRE: 42 21:58:52 -1583.886398 0.0172
FIRE: 43 21:58:52 -1583.886550 0.0162
FIRE: 44 21:58:52 -1583.886707 0.0142
FIRE: 45 21:58:52 -1583.886871 0.0111
FIRE: 46 21:58:52 -1583.887028 0.0115
FIRE: 47 21:58:52 -1583.887155 0.0113
FIRE: 48 21:58:52 -1583.887220 0.0079
FIRE: 49 21:58:52 -1583.887200 0.0060
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 4.746901
Iterations: 256
Function evaluations: 507
Current VFE: 4.74690092637
Energy of Supercell: -1595.02039293
Unrelaxed Cell Volume: 3937.76995087
Current Relaxed Cell Volume: 3932.5058441
Current Relaxation Volume: 5.26410676537
Current Cell:
[[1.57842180e+01 0.00000000e+00 0.00000000e+00]
[3.74504154e-05 1.57842225e+01 0.00000000e+00]
[4.07755233e-05 8.21578487e-05 1.57842195e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 21:59:04 -1583.893410 0.0058
FIRE: 1 21:59:04 -1583.893423 0.0050
FIRE: 2 21:59:05 -1583.893437 0.0034
FIRE: 3 21:59:05 -1583.893444 0.0025
FIRE: 4 21:59:05 -1583.893444 0.0033
FIRE: 5 21:59:05 -1583.893445 0.0031
FIRE: 6 21:59:05 -1583.893446 0.0027
FIRE: 7 21:59:05 -1583.893448 0.0022
FIRE: 8 21:59:05 -1583.893450 0.0016
FIRE: 9 21:59:05 -1583.893452 0.0012
FIRE: 10 21:59:05 -1583.893453 0.0014
FIRE: 11 21:59:05 -1583.893453 0.0015
FIRE: 12 21:59:05 -1583.893453 0.0015
FIRE: 13 21:59:05 -1583.893454 0.0014
FIRE: 14 21:59:05 -1583.893455 0.0013
FIRE: 15 21:59:05 -1583.893456 0.0010
Relaxation Completed. Steps: 15
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 4.746855
Iterations: 261
Function evaluations: 499
Current VFE: 4.74685540723
Energy of Supercell: -1595.02039293
Unrelaxed Cell Volume: 3937.76995087
Current Relaxed Cell Volume: 3932.50501763
Current Relaxation Volume: 5.2649332361
Current Cell:
[[1.57842187e+01 0.00000000e+00 0.00000000e+00]
[1.96185903e-07 1.57842194e+01 0.00000000e+00]
[4.26967154e-07 8.22094453e-07 1.57842186e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 21:59:16 -1583.893456 0.0010
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 4.746855
Iterations: 112
Function evaluations: 279
Step Time Energy fmax
FIRE: 0 21:59:23 -1583.893456 0.0010
FIRE: 1 21:59:23 -1583.893456 0.0008
FIRE: 2 21:59:23 -1583.893457 0.0005
FIRE: 3 21:59:23 -1583.893457 0.0005
FIRE: 4 21:59:23 -1583.893457 0.0005
FIRE: 5 21:59:23 -1583.893457 0.0004
FIRE: 6 21:59:23 -1583.893457 0.0004
FIRE: 7 21:59:23 -1583.893457 0.0003
FIRE: 8 21:59:23 -1583.893457 0.0003
FIRE: 9 21:59:23 -1583.893458 0.0003
FIRE: 10 21:59:23 -1583.893458 0.0003
FIRE: 11 21:59:23 -1583.893458 0.0003
FIRE: 12 21:59:23 -1583.893458 0.0003
FIRE: 13 21:59:23 -1583.893458 0.0003
FIRE: 14 21:59:23 -1583.893458 0.0002
FIRE: 15 21:59:23 -1583.893458 0.0001
FIRE: 16 21:59:23 -1583.893458 0.0001
FIRE: 17 21:59:23 -1583.893458 0.0001
FIRE: 18 21:59:24 -1583.893458 0.0001
FIRE: 19 21:59:24 -1583.893458 0.0001
Optimization terminated successfully.
Current function value: 4.746853
Iterations: 188
Function evaluations: 441
---------------
Calculation Completed.
Number Of Atoms in Supercell: 250
Vacancy Formation Energy (relaxed): 4.74685347163
Vacancy Formation Energy (unrelaxed): 6.38008157173
Unrelaxed Cell Volume: 3937.76995087
Relaxed Cell Volume: 3932.50501763
Relaxation Volume: 5.2649332361
Relaxed Cell Vector:
[15.784218339836363, 2.0552729740931364e-07, 15.78422062497303, 4.377650055096237e-07, 7.903718575844854e-07, 15.784219868244579]
Unrelaxed Cell Vector:
[15.79125985505, 0.0, 15.79125985505, 0.0, 0.0, 15.79125985505]
Relaxed Cell:
[[1.57842183e+01 0.00000000e+00 0.00000000e+00]
[2.05527297e-07 1.57842206e+01 0.00000000e+00]
[4.37765006e-07 7.90371858e-07 1.57842199e+01]]
Unrelaxed Cell:
[[15.79125986 0. 0. ]
[ 0. 15.79125986 0. ]
[ 0. 0. 15.79125986]]
Supercell Size:
6
Unrelaxed Cell:
[[18.94951183 0. 0. ]
[ 0. 18.94951183 0. ]
[ 0. 0. 18.94951183]]
Unrelaxed Cell Vector:
[18.949511826060004, 0.0, 18.949511826060004, 0.0, 0.0, 18.949511826060004]
Unrelaxed Cell Energy:
-2756.19523899
Energy of Unrelaxed Cell With Vacancy:
-2756.19523899
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 21:59:35 -2743.435076 1.5254
FIRE: 1 21:59:35 -2743.625190 1.2951
FIRE: 2 21:59:35 -2743.907333 0.9168
FIRE: 3 21:59:35 -2744.187852 0.5445
FIRE: 4 21:59:35 -2744.434765 0.5355
FIRE: 5 21:59:35 -2744.634782 0.4150
FIRE: 6 21:59:35 -2744.770164 0.2864
FIRE: 7 21:59:35 -2744.843168 0.3246
FIRE: 8 21:59:35 -2744.878611 0.3573
FIRE: 9 21:59:35 -2744.891772 0.3377
FIRE: 10 21:59:35 -2744.915970 0.2999
FIRE: 11 21:59:35 -2744.947454 0.2469
FIRE: 12 21:59:35 -2744.981704 0.2191
FIRE: 13 21:59:35 -2745.014422 0.1837
FIRE: 14 21:59:35 -2745.042395 0.1376
FIRE: 15 21:59:35 -2745.063932 0.0858
FIRE: 16 21:59:35 -2745.079928 0.0954
FIRE: 17 21:59:35 -2745.089026 0.0894
FIRE: 18 21:59:35 -2745.091219 0.1666
FIRE: 19 21:59:35 -2745.091870 0.1642
FIRE: 20 21:59:35 -2745.093132 0.1595
FIRE: 21 21:59:35 -2745.094927 0.1524
FIRE: 22 21:59:35 -2745.097148 0.1433
FIRE: 23 21:59:35 -2745.099666 0.1322
FIRE: 24 21:59:35 -2745.102342 0.1194
FIRE: 25 21:59:35 -2745.105037 0.1051
FIRE: 26 21:59:35 -2745.107892 0.0880
FIRE: 27 21:59:35 -2745.110736 0.0681
FIRE: 28 21:59:35 -2745.113372 0.0503
FIRE: 29 21:59:35 -2745.115636 0.0449
FIRE: 30 21:59:35 -2745.117487 0.0381
FIRE: 31 21:59:35 -2745.119072 0.0333
FIRE: 32 21:59:35 -2745.120656 0.0348
FIRE: 33 21:59:35 -2745.122449 0.0419
FIRE: 34 21:59:35 -2745.124389 0.0402
FIRE: 35 21:59:35 -2745.126023 0.0293
FIRE: 36 21:59:35 -2745.126707 0.0159
FIRE: 37 21:59:36 -2745.126777 0.0154
FIRE: 38 21:59:36 -2745.126907 0.0145
FIRE: 39 21:59:36 -2745.127080 0.0131
FIRE: 40 21:59:36 -2745.127273 0.0114
FIRE: 41 21:59:36 -2745.127464 0.0107
FIRE: 42 21:59:36 -2745.127629 0.0103
FIRE: 43 21:59:36 -2745.127754 0.0096
FIRE: 44 21:59:36 -2745.127834 0.0083
FIRE: 45 21:59:36 -2745.127854 0.0060
FIRE: 46 21:59:36 -2745.127856 0.0059
FIRE: 47 21:59:36 -2745.127858 0.0057
FIRE: 48 21:59:36 -2745.127862 0.0054
FIRE: 49 21:59:36 -2745.127866 0.0051
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 4.683512
Iterations: 384
Function evaluations: 695
Current VFE: 4.68351180001
Energy of Supercell: -2756.19523899
Unrelaxed Cell Volume: 6804.4664751
Current Relaxed Cell Volume: 6799.0793905
Current Relaxation Volume: 5.3870846027
Current Cell:
[[ 1.89444995e+01 0.00000000e+00 0.00000000e+00]
[ 4.21855413e-05 1.89445099e+01 0.00000000e+00]
[ 9.89640238e-06 -7.32499972e-08 1.89445198e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:00:05 -2745.131646 0.0035
FIRE: 1 22:00:05 -2745.131652 0.0026
FIRE: 2 22:00:05 -2745.131660 0.0018
FIRE: 3 22:00:05 -2745.131666 0.0013
FIRE: 4 22:00:05 -2745.131669 0.0015
FIRE: 5 22:00:05 -2745.131669 0.0014
FIRE: 6 22:00:05 -2745.131670 0.0013
FIRE: 7 22:00:05 -2745.131670 0.0012
FIRE: 8 22:00:05 -2745.131671 0.0011
FIRE: 9 22:00:05 -2745.131672 0.0009
Relaxation Completed. Steps: 9
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 4.683486
Iterations: 187
Function evaluations: 401
Current VFE: 4.6834855035
Energy of Supercell: -2756.19523899
Unrelaxed Cell Volume: 6804.4664751
Current Relaxed Cell Volume: 6799.08023025
Current Relaxation Volume: 5.38624485569
Current Cell:
[[ 1.89445075e+01 0.00000000e+00 0.00000000e+00]
[-3.36239692e-07 1.89445092e+01 0.00000000e+00]
[ 9.56786218e-06 -1.29226765e-07 1.89445148e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:00:20 -2745.131672 0.0009
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 4.683486
Iterations: 157
Function evaluations: 354
Step Time Energy fmax
FIRE: 0 22:00:33 -2745.131672 0.0009
FIRE: 1 22:00:33 -2745.131672 0.0009
FIRE: 2 22:00:33 -2745.131673 0.0008
FIRE: 3 22:00:33 -2745.131674 0.0007
FIRE: 4 22:00:34 -2745.131675 0.0007
FIRE: 5 22:00:34 -2745.131676 0.0006
FIRE: 6 22:00:34 -2745.131677 0.0005
FIRE: 7 22:00:34 -2745.131678 0.0004
FIRE: 8 22:00:34 -2745.131679 0.0002
FIRE: 9 22:00:34 -2745.131679 0.0001
FIRE: 10 22:00:34 -2745.131679 0.0001
FIRE: 11 22:00:34 -2745.131679 0.0001
FIRE: 12 22:00:34 -2745.131679 0.0001
FIRE: 13 22:00:34 -2745.131679 0.0001
FIRE: 14 22:00:34 -2745.131679 0.0001
FIRE: 15 22:00:34 -2745.131679 0.0001
FIRE: 16 22:00:34 -2745.131679 0.0001
FIRE: 17 22:00:34 -2745.131679 0.0001
FIRE: 18 22:00:34 -2745.131679 0.0001
FIRE: 19 22:00:34 -2745.131679 0.0001
Optimization terminated successfully.
Current function value: 4.683478
Iterations: 197
Function evaluations: 462
---------------
Calculation Completed.
Number Of Atoms in Supercell: 432
Vacancy Formation Energy (relaxed): 4.68347836591
Vacancy Formation Energy (unrelaxed): 6.38008157173
Unrelaxed Cell Volume: 6804.4664751
Relaxed Cell Volume: 6799.08023025
Relaxation Volume: 5.38624485569
Relaxed Cell Vector:
[18.944512144024422, -4.6391610997472487e-07, 18.944511101698197, 1.3088308188877613e-07, -1.848734722513561e-07, 18.944511959457767]
Unrelaxed Cell Vector:
[18.949511826060004, 0.0, 18.949511826060004, 0.0, 0.0, 18.949511826060004]
Relaxed Cell:
[[ 1.89445121e+01 0.00000000e+00 0.00000000e+00]
[-4.63916110e-07 1.89445111e+01 0.00000000e+00]
[ 1.30883082e-07 -1.84873472e-07 1.89445120e+01]]
Unrelaxed Cell:
[[18.94951183 0. 0. ]
[ 0. 18.94951183 0. ]
[ 0. 0. 18.94951183]]
Supercell Size:
7
Unrelaxed Cell:
[[22.1077638 0. 0. ]
[ 0. 22.1077638 0. ]
[ 0. 0. 22.1077638]]
Unrelaxed Cell Vector:
[22.107763797070003, 0.0, 22.107763797070003, 0.0, 0.0, 22.107763797070003]
Unrelaxed Cell Energy:
-4376.73595821
Energy of Unrelaxed Cell With Vacancy:
-4376.73595821
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:00:55 -4363.975795 1.5254
FIRE: 1 22:00:55 -4364.165909 1.2951
FIRE: 2 22:00:55 -4364.448052 0.9168
FIRE: 3 22:00:55 -4364.728571 0.5445
FIRE: 4 22:00:55 -4364.975481 0.5355
FIRE: 5 22:00:55 -4365.175489 0.4150
FIRE: 6 22:00:55 -4365.310857 0.2864
FIRE: 7 22:00:55 -4365.383836 0.3246
FIRE: 8 22:00:55 -4365.419242 0.3574
FIRE: 9 22:00:55 -4365.432406 0.3377
FIRE: 10 22:00:55 -4365.456610 0.2999
FIRE: 11 22:00:55 -4365.488106 0.2469
FIRE: 12 22:00:55 -4365.522384 0.2191
FIRE: 13 22:00:55 -4365.555189 0.1837
FIRE: 14 22:00:55 -4365.583400 0.1376
FIRE: 15 22:00:55 -4365.605531 0.0860
FIRE: 16 22:00:55 -4365.622992 0.0959
FIRE: 17 22:00:55 -4365.635239 0.0910
FIRE: 18 22:00:55 -4365.643036 0.1639
FIRE: 19 22:00:55 -4365.648754 0.2283
FIRE: 20 22:00:55 -4365.655782 0.2520
FIRE: 21 22:00:55 -4365.666132 0.2206
FIRE: 22 22:00:55 -4365.677814 0.1339
FIRE: 23 22:00:55 -4365.686185 0.0797
FIRE: 24 22:00:55 -4365.689382 0.0754
FIRE: 25 22:00:55 -4365.691074 0.0655
FIRE: 26 22:00:55 -4365.694028 0.0477
FIRE: 27 22:00:56 -4365.697541 0.0332
FIRE: 28 22:00:56 -4365.700871 0.0282
FIRE: 29 22:00:56 -4365.703482 0.0302
FIRE: 30 22:00:56 -4365.705167 0.0478
FIRE: 31 22:00:56 -4365.706004 0.0539
FIRE: 32 22:00:56 -4365.706180 0.0467
FIRE: 33 22:00:56 -4365.706236 0.0454
FIRE: 34 22:00:56 -4365.706344 0.0429
FIRE: 35 22:00:56 -4365.706494 0.0393
FIRE: 36 22:00:56 -4365.706673 0.0346
FIRE: 37 22:00:56 -4365.706867 0.0290
FIRE: 38 22:00:56 -4365.707060 0.0227
FIRE: 39 22:00:56 -4365.707239 0.0160
FIRE: 40 22:00:56 -4365.707406 0.0098
FIRE: 41 22:00:56 -4365.707541 0.0076
FIRE: 42 22:00:56 -4365.707629 0.0078
FIRE: 43 22:00:56 -4365.707663 0.0145
FIRE: 44 22:00:56 -4365.707666 0.0143
FIRE: 45 22:00:56 -4365.707672 0.0139
FIRE: 46 22:00:56 -4365.707679 0.0133
FIRE: 47 22:00:56 -4365.707689 0.0126
FIRE: 48 22:00:56 -4365.707700 0.0117
FIRE: 49 22:00:56 -4365.707713 0.0106
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 4.645711
Iterations: 296
Function evaluations: 558
Current VFE: 4.64571068525
Energy of Supercell: -4376.73595821
Unrelaxed Cell Volume: 10805.2407452
Current Relaxed Cell Volume: 10799.7872057
Current Relaxation Volume: 5.45353945811
Current Cell:
[[2.21040499e+01 0.00000000e+00 0.00000000e+00]
[2.84239342e-05 2.21040394e+01 0.00000000e+00]
[3.33858397e-05 4.41209993e-05 2.21040421e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:01:31 -4365.710166 0.0083
FIRE: 1 22:01:31 -4365.710187 0.0069
FIRE: 2 22:01:31 -4365.710221 0.0046
FIRE: 3 22:01:31 -4365.710263 0.0046
FIRE: 4 22:01:31 -4365.710307 0.0049
FIRE: 5 22:01:31 -4365.710352 0.0045
FIRE: 6 22:01:31 -4365.710399 0.0039
FIRE: 7 22:01:31 -4365.710442 0.0033
FIRE: 8 22:01:31 -4365.710481 0.0021
FIRE: 9 22:01:31 -4365.710508 0.0026
FIRE: 10 22:01:31 -4365.710518 0.0014
FIRE: 11 22:01:31 -4365.710518 0.0013
FIRE: 12 22:01:31 -4365.710520 0.0012
FIRE: 13 22:01:31 -4365.710521 0.0011
FIRE: 14 22:01:31 -4365.710522 0.0009
Relaxation Completed. Steps: 14
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 4.645355
Iterations: 292
Function evaluations: 552
Current VFE: 4.64535468431
Energy of Supercell: -4376.73595821
Unrelaxed Cell Volume: 10805.2407452
Current Relaxed Cell Volume: 10799.7963326
Current Relaxation Volume: 5.44441262032
Current Cell:
[[ 2.21040542e+01 0.00000000e+00 0.00000000e+00]
[ 1.87380774e-06 2.21040512e+01 0.00000000e+00]
[ 2.33370030e-07 -2.88842820e-07 2.21040448e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:02:06 -4365.710522 0.0009
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 4.645355
Iterations: 113
Function evaluations: 293
Step Time Energy fmax
FIRE: 0 22:02:23 -4365.710522 0.0009
FIRE: 1 22:02:23 -4365.710522 0.0008
FIRE: 2 22:02:23 -4365.710523 0.0005
FIRE: 3 22:02:23 -4365.710523 0.0005
FIRE: 4 22:02:24 -4365.710524 0.0004
FIRE: 5 22:02:24 -4365.710524 0.0003
FIRE: 6 22:02:24 -4365.710525 0.0003
FIRE: 7 22:02:24 -4365.710525 0.0003
FIRE: 8 22:02:24 -4365.710525 0.0002
FIRE: 9 22:02:24 -4365.710525 0.0001
FIRE: 10 22:02:24 -4365.710525 0.0001
FIRE: 11 22:02:24 -4365.710525 0.0001
FIRE: 12 22:02:24 -4365.710525 0.0001
FIRE: 13 22:02:24 -4365.710525 0.0001
FIRE: 14 22:02:24 -4365.710525 0.0001
FIRE: 15 22:02:24 -4365.710525 0.0001
FIRE: 16 22:02:24 -4365.710525 0.0001
FIRE: 17 22:02:24 -4365.710525 0.0001
FIRE: 18 22:02:24 -4365.710525 0.0000
FIRE: 19 22:02:24 -4365.710525 0.0000
Optimization terminated successfully.
Current function value: 4.645351
Iterations: 174
Function evaluations: 424
---------------
Calculation Completed.
Number Of Atoms in Supercell: 686
Vacancy Formation Energy (relaxed): 4.64535142059
Vacancy Formation Energy (unrelaxed): 6.38008157174
Unrelaxed Cell Volume: 10805.2407452
Relaxed Cell Volume: 10799.7963326
Relaxation Volume: 5.44441262032
Relaxed Cell Vector:
[22.104051048958674, 1.8886340082089433e-06, 22.10405023825394, 2.3752160132018e-07, -2.955243999650533e-07, 22.1040489420687]
Unrelaxed Cell Vector:
[22.107763797070003, 0.0, 22.107763797070003, 0.0, 0.0, 22.107763797070003]
Relaxed Cell:
[[ 2.21040510e+01 0.00000000e+00 0.00000000e+00]
[ 1.88863401e-06 2.21040502e+01 0.00000000e+00]
[ 2.37521601e-07 -2.95524400e-07 2.21040489e+01]]
Unrelaxed Cell:
[[22.1077638 0. 0. ]
[ 0. 22.1077638 0. ]
[ 0. 0. 22.1077638]]
[Calculation Results Summary]
Sizes: [5, 6, 7]
Unrelaxed Formation Energy By Size:
[6.380081571725896, 6.380081571728169, 6.3800815717440855]
Formation Energy By Size:
[4.7468534716269914, 4.683478365914652, 4.645351420587758]
Relaxation Volume By Size:
[5.2649332360961125, 5.386244855691984, 5.444412620317962]
[Extrapolation]
Fitting with 2 points, including orders [0, 3]
Fit with data beginning 0
Fit with Size: [5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [6.38008157 6.38008157]
Fitting Results: (array([ 6.38008157e+00, -6.74553123e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316]))
Fit with Size: [5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [4.74685347 4.68347837]
Fitting Results: (array([ 4.59642465, 18.80360279]), array([], dtype=float64), 2, array([1.41424176, 0.00238316]))
Fit with Size: [5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [5.26493324 5.38624486]
Fitting Results: (array([ 5.5528817 , -35.99355746]), array([], dtype=float64), 2, array([1.41424176, 0.00238316]))
Fit with data beginning 1
Fit with Size: [6 7]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.00462963]
[1. 0.00291545]]
Data for Fitting: [6.38008157 6.38008157]
Fitting Results: (array([ 6.38008157e+00, -9.28548364e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03]))
Fit with Size: [6 7]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.00462963]
[1. 0.00291545]]
Data for Fitting: [4.68347837 4.64535142]
Fitting Results: (array([ 4.58050559, 22.2421191 ]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03]))
Fit with Size: [6 7]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.00462963]
[1. 0.00291545]]
Data for Fitting: [5.38624486 5.44441262]
Fitting Results: (array([ 5.54334362, -33.93333343]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03]))
Fitting with 3 points, including orders [0, 3]
Fit with data beginning 0
Fit with Size: [5 6 7]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]
[1. 0.00291545]]
Data for Fitting: [6.38008157 6.38008157 6.38008157]
Fitting Results: (array([ 6.38008157e+00, -3.17388550e-09]), array([6.16347041e-23]), 2, array([1.73207406, 0.00365829]))
Fit with Size: [5 6 7]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]
[1. 0.00291545]]
Data for Fitting: [4.74685347 4.68347837 4.64535142]
Fitting Results: (array([ 4.58928817, 19.80168026]), array([9.82921689e-06]), 2, array([1.73207406, 0.00365829]))
Fit with Size: [5 6 7]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]
[1. 0.00291545]]
Data for Fitting: [5.26493324 5.38624486 5.44441262]
Fitting Results: (array([ 5.5486058 , -35.39554861]), array([3.52862608e-06]), 2, array([1.73207406, 0.00365829]))
Fitting with 3 points, including orders [0, 3, 4]
Fit with data beginning 0
Fit with Size: [5 6 7]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 1.60000000e-03]
[1.00000000e+00 4.62962963e-03 7.71604938e-04]
[1.00000000e+00 2.91545190e-03 4.16493128e-04]]
Data for Fitting: [6.38008157 6.38008157 6.38008157]
Fitting Results: (array([ 6.38008157e+00, -5.54650686e-08, 2.22918039e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05]))
Fit with Size: [5 6 7]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 1.60000000e-03]
[1.00000000e+00 4.62962963e-03 7.71604938e-04]
[1.00000000e+00 2.91545190e-03 4.16493128e-04]]
Data for Fitting: [4.74685347 4.68347837 4.64535142]
Fitting Results: (array([ 4.56381626, 40.68383307, -89.02090708]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05]))
Fit with Size: [5 6 7]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 1.60000000e-03]
[1.00000000e+00 4.62962963e-03 7.71604938e-04]
[1.00000000e+00 2.91545190e-03 4.16493128e-04]]
Data for Fitting: [5.26493324 5.38624486 5.44441262]
Fitting Results: (array([ 5.53334403, -22.88378212, -53.3378341 ]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05]))
Fitting with 3 points, including orders [0, 3, 5]
Fit with data beginning 0
Fit with Size: [5 6 7]
Orders: [0, 3, 5]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 3.20000000e-04]
[1.00000000e+00 4.62962963e-03 1.28600823e-04]
[1.00000000e+00 2.91545190e-03 5.94990183e-05]]
Data for Fitting: [6.38008157 6.38008157 6.38008157]
Fitting Results: (array([ 6.38008157e+00, -3.03510964e-08, 5.22577037e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05]))
Fit with Size: [5 6 7]
Orders: [0, 3, 5]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 3.20000000e-04]
[1.00000000e+00 4.62962963e-03 1.28600823e-04]
[1.00000000e+00 2.91545190e-03 5.94990183e-05]]
Data for Fitting: [4.74685347 4.68347837 4.64535142]
Fitting Results: (array([ 4.56839576, 30.65472733, -208.68783043]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05]))
Fit with Size: [5 6 7]
Orders: [0, 3, 5]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 3.20000000e-04]
[1.00000000e+00 4.62962963e-03 1.28600823e-04]
[1.00000000e+00 2.91545190e-03 5.94990183e-05]]
Data for Fitting: [5.26493324 5.38624486 5.44441262]
Fitting Results: (array([ 5.53608788, -28.89282871, -125.03755852]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05]))
Fitting with 3 points, including orders [0, 3, 6]
Fit with data beginning 0
Fit with Size: [5 6 7]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 6.40000000e-05]
[1.00000000e+00 4.62962963e-03 2.14334705e-05]
[1.00000000e+00 2.91545190e-03 8.49985975e-06]]
Data for Fitting: [6.38008157 6.38008157 6.38008157]
Fitting Results: (array([ 6.38008157e+00, -2.20622149e-08, 1.69344824e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06]))
Fit with Size: [5 6 7]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 6.40000000e-05]
[1.00000000e+00 4.62962963e-03 2.14334705e-05]
[1.00000000e+00 2.91545190e-03 8.49985975e-06]]
Data for Fitting: [4.74685347 4.68347837 4.64535142]
Fitting Results: (array([ 4.57137769, 27.34461499, -676.26782808]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06]))
Fit with Size: [5 6 7]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 6.40000000e-05]
[1.00000000e+00 4.62962963e-03 2.14334705e-05]
[1.00000000e+00 2.91545190e-03 8.49985975e-06]]
Data for Fitting: [5.26493324 5.38624486 5.44441262]
Fitting Results: (array([ 5.53787454, -30.87611813, -405.19314401]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06]))
[Fitting Results Summary]
Sizes: [5, 6, 7]
Data Points Used: [2, 3, 3, 3, 3]
Orders Included:
[list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])]
Unrelaxed Formation Energy Fits By Size:
[list([6.380081571731293, 6.380081571771156]) list([6.380081571749165])
list([6.380081571812945]) list([6.380081571801478])
list([6.380081571794015])]
Formation Energy Fits By Size:
[list([4.596424649276826, 4.580505592315245]) list([4.58928817469572])
list([4.5638162584039135]) list([4.5683957587425645])
list([4.571377692681316])]
Relaxation Volume Fits By Size:
[list([5.552881695796204, 5.543343621571594]) list([5.548605800281734])
list([5.533344027626435]) list([5.536087884517399])
list([5.5378745423143645])]
[Final Results]
[
{
"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt"
"instance-id" 1
"unrelaxed-formation-potential-energy" {
"source-value" 6.380081571771156
"source-unit" "eV"
"source-std-uncert-value" 3.263719918590282e-06
}
"host-cauchy-stress" {
"source-value" [
0
0
0
0
0
0
]
"source-unit" "GPa"
}
"host-removed-atom" {
"source-value" 1
}
"host-short-name" {
"source-value" [
"bcc"
]
}
"host-a" {
"source-value" 3.1582519710100003
"source-unit" "angstrom"
}
"host-b" {
"source-value" 3.1582519710100003
"source-unit" "angstrom"
}
"host-c" {
"source-value" 3.1582519710100003
"source-unit" "angstrom"
}
"host-alpha" {
"source-value" 90.0
"source-unit" "degree"
}
"host-beta" {
"source-value" 90.0
"source-unit" "degree"
}
"host-gamma" {
"source-value" 90.0
"source-unit" "degree"
}
"host-space-group" {
"source-value" "Im-3m"
}
"host-wyckoff-multiplicity-and-letter" {
"source-value" [
"2a"
]
}
"host-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"host-wyckoff-species" {
"source-value" [
"Mo"
]
}
"reservoir-cohesive-potential-energy" {
"source-value" 6.380081571728702
"source-unit" "eV"
}
"reservoir-short-name" {
"source-value" [
"bcc"
]
}
"reservoir-cauchy-stress" {
"source-value" [
0.0
0.0
0.0
0.0
0.0
0.0
]
"source-unit" "GPa"
}
"reservoir-a" {
"source-value" 3.1582519710100003
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 3.1582519710100003
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 3.1582519710100003
"source-unit" "angstrom"
}
"reservoir-alpha" {
"source-value" 90.0
"source-unit" "degree"
}
"reservoir-beta" {
"source-value" 90.0
"source-unit" "degree"
}
"reservoir-gamma" {
"source-value" 90.0
"source-unit" "degree"
}
"reservoir-space-group" {
"source-value" "Im-3m"
}
"reservoir-wyckoff-multiplicity-and-letter" {
"source-value" [
"2a"
]
}
"reservoir-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"reservoir-wyckoff-species" {
"source-value" [
"Mo"
]
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt"
"instance-id" 2
"relaxed-formation-potential-energy" {
"source-value" 4.580505592315245
"source-unit" "eV"
"source-std-uncert-value" 0.016689334230453882
}
"host-cauchy-stress" {
"source-value" [
0
0
0
0
0
0
]
"source-unit" "GPa"
}
"host-removed-atom" {
"source-value" 1
}
"host-short-name" {
"source-value" [
"bcc"
]
}
"host-a" {
"source-value" 3.1582519710100003
"source-unit" "angstrom"
}
"host-b" {
"source-value" 3.1582519710100003
"source-unit" "angstrom"
}
"host-c" {
"source-value" 3.1582519710100003
"source-unit" "angstrom"
}
"host-alpha" {
"source-value" 90.0
"source-unit" "degree"
}
"host-beta" {
"source-value" 90.0
"source-unit" "degree"
}
"host-gamma" {
"source-value" 90.0
"source-unit" "degree"
}
"host-space-group" {
"source-value" "Im-3m"
}
"host-wyckoff-multiplicity-and-letter" {
"source-value" [
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]
}
"host-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
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]
}
"host-wyckoff-species" {
"source-value" [
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}
"reservoir-cohesive-potential-energy" {
"source-value" 6.380081571728702
"source-unit" "eV"
}
"reservoir-short-name" {
"source-value" [
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}
"reservoir-cauchy-stress" {
"source-value" [
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0.0
0.0
0.0
0.0
0.0
]
"source-unit" "GPa"
}
"reservoir-a" {
"source-value" 3.1582519710100003
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 3.1582519710100003
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 3.1582519710100003
"source-unit" "angstrom"
}
"reservoir-alpha" {
"source-value" 90.0
"source-unit" "degree"
}
"reservoir-beta" {
"source-value" 90.0
"source-unit" "degree"
}
"reservoir-gamma" {
"source-value" 90.0
"source-unit" "degree"
}
"reservoir-space-group" {
"source-value" "Im-3m"
}
"reservoir-wyckoff-multiplicity-and-letter" {
"source-value" [
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]
}
"reservoir-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"reservoir-wyckoff-species" {
"source-value" [
"Mo"
]
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt"
"instance-id" 3
"relaxation-volume" {
"source-value" 5.543343621571594
"source-unit" "angstrom^3"
"source-std-uncert-value" 0.009999711624929151
}
"host-cauchy-stress" {
"source-value" [
0
0
0
0
0
0
]
"source-unit" "GPa"
}
"host-removed-atom" {
"source-value" 1
}
"host-short-name" {
"source-value" [
"bcc"
]
}
"host-a" {
"source-value" 3.1582519710100003
"source-unit" "angstrom"
}
"host-b" {
"source-value" 3.1582519710100003
"source-unit" "angstrom"
}
"host-c" {
"source-value" 3.1582519710100003
"source-unit" "angstrom"
}
"host-alpha" {
"source-value" 90.0
"source-unit" "degree"
}
"host-beta" {
"source-value" 90.0
"source-unit" "degree"
}
"host-gamma" {
"source-value" 90.0
"source-unit" "degree"
}
"host-space-group" {
"source-value" "Im-3m"
}
"host-wyckoff-multiplicity-and-letter" {
"source-value" [
"2a"
]
}
"host-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"host-wyckoff-species" {
"source-value" [
"Mo"
]
}
}
]