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: Al fcc Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004 [4.032988503575325]
CELL_SIZE_MIN: 4
CELL_SIZE_MAX: 6
Smallest System Size: 256
Largest System Size: 864
[Calculation]
Supercell Size:
4
Unrelaxed Cell:
[[16.13195401 0. 0. ]
[ 0. 16.13195401 0. ]
[ 0. 0. 16.13195401]]
Unrelaxed Cell Vector:
[16.1319540143013, 0.0, 16.1319540143013, 0.0, 0.0, 16.1319540143013]
Unrelaxed Cell Energy:
-748.3943759053069
Energy of Unrelaxed Cell With Vacancy:
-748.3943759053069
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:50:22 -742.547545* 0.5984
FIRE: 1 16:50:22 -742.591351* 0.5456
FIRE: 2 16:50:22 -742.663124* 0.4443
FIRE: 3 16:50:22 -742.737721* 0.3045
FIRE: 4 16:50:22 -742.791289* 0.1404
FIRE: 5 16:50:22 -742.812236* 0.1181
FIRE: 6 16:50:22 -742.807917* 0.1607
FIRE: 7 16:50:22 -742.809888* 0.1553
FIRE: 8 16:50:22 -742.813603* 0.1445
FIRE: 9 16:50:22 -742.818636* 0.1288
FIRE: 10 16:50:22 -742.824420* 0.1087
FIRE: 11 16:50:22 -742.830313* 0.0848
FIRE: 12 16:50:22 -742.835697* 0.0612
FIRE: 13 16:50:22 -742.840059* 0.0454
FIRE: 14 16:50:22 -742.843304* 0.0275
FIRE: 15 16:50:22 -742.844969* 0.0357
FIRE: 16 16:50:22 -742.845198* 0.0649
FIRE: 17 16:50:22 -742.845307* 0.0642
FIRE: 18 16:50:22 -742.845518* 0.0627
FIRE: 19 16:50:22 -742.845824* 0.0604
FIRE: 20 16:50:22 -742.846208* 0.0575
FIRE: 21 16:50:22 -742.846655* 0.0539
FIRE: 22 16:50:22 -742.847144* 0.0497
FIRE: 23 16:50:22 -742.847656* 0.0450
FIRE: 24 16:50:22 -742.848223* 0.0393
FIRE: 25 16:50:22 -742.848824* 0.0325
FIRE: 26 16:50:22 -742.849426* 0.0247
FIRE: 27 16:50:22 -742.849994* 0.0160
FIRE: 28 16:50:22 -742.850502* 0.0170
FIRE: 29 16:50:22 -742.850956* 0.0195
FIRE: 30 16:50:22 -742.851398* 0.0213
FIRE: 31 16:50:22 -742.851894* 0.0216
FIRE: 32 16:50:22 -742.852487* 0.0195
FIRE: 33 16:50:22 -742.853146* 0.0158
FIRE: 34 16:50:22 -742.853725* 0.0103
FIRE: 35 16:50:22 -742.853991* 0.0058
FIRE: 36 16:50:22 -742.853856* 0.0109
FIRE: 37 16:50:22 -742.853877* 0.0105
FIRE: 38 16:50:22 -742.853914* 0.0098
FIRE: 39 16:50:22 -742.853964* 0.0087
FIRE: 40 16:50:22 -742.854017* 0.0073
FIRE: 41 16:50:22 -742.854066* 0.0057
FIRE: 42 16:50:22 -742.854105* 0.0040
FIRE: 43 16:50:22 -742.854131* 0.0029
FIRE: 44 16:50:22 -742.854147* 0.0040
FIRE: 45 16:50:22 -742.854155* 0.0053
FIRE: 46 16:50:22 -742.854163* 0.0059
FIRE: 47 16:50:22 -742.854177* 0.0056
FIRE: 48 16:50:22 -742.854198* 0.0043
FIRE: 49 16:50:22 -742.854219* 0.0026
FIRE: 50 16:50:22 -742.854222* 0.0014
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.615710
Iterations: 266
Function evaluations: 521
Current VFE: 2.6157100691182222
Energy of Supercell: -748.3943759053069
Unrelaxed Cell Volume: 4198.178749919204
Current Relaxed Cell Volume: 4193.689906570093
Current Relaxation Volume: 4.488843349111448
Current Cell:
[[1.61261757e+01 0.00000000e+00 0.00000000e+00]
[4.64277657e-05 1.61262295e+01 0.00000000e+00]
[4.98466844e-05 2.97251966e-05 1.61262018e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:50:47 -742.855250* 0.0022
FIRE: 1 16:50:47 -742.855252* 0.0021
FIRE: 2 16:50:47 -742.855256* 0.0018
FIRE: 3 16:50:47 -742.855260* 0.0014
FIRE: 4 16:50:47 -742.855263* 0.0012
FIRE: 5 16:50:47 -742.855266* 0.0010
FIRE: 6 16:50:47 -742.855268* 0.0007
Relaxation Completed. Steps: 6
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.615693
Iterations: 270
Function evaluations: 514
Current VFE: 2.6156925818489754
Energy of Supercell: -748.3943759053069
Unrelaxed Cell Volume: 4198.178749919204
Current Relaxed Cell Volume: 4193.680543238646
Current Relaxation Volume: 4.498206680557814
Current Cell:
[[1.61261878e+01 0.00000000e+00 0.00000000e+00]
[4.69463134e-06 1.61261938e+01 0.00000000e+00]
[1.48045790e-05 4.66093074e-05 1.61261894e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:51:13 -742.855268* 0.0007
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.615693
Iterations: 242
Function evaluations: 465
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:51:40 -742.855268* 0.0007
FIRE: 1 16:51:40 -742.855268* 0.0007
FIRE: 2 16:51:40 -742.855269* 0.0006
FIRE: 3 16:51:40 -742.855269* 0.0004
FIRE: 4 16:51:40 -742.855269* 0.0003
FIRE: 5 16:51:40 -742.855269* 0.0003
FIRE: 6 16:51:40 -742.855270* 0.0004
FIRE: 7 16:51:40 -742.855270* 0.0004
FIRE: 8 16:51:40 -742.855270* 0.0003
FIRE: 9 16:51:40 -742.855270* 0.0002
FIRE: 10 16:51:40 -742.855270* 0.0002
FIRE: 11 16:51:40 -742.855270* 0.0002
FIRE: 12 16:51:40 -742.855270* 0.0002
FIRE: 13 16:51:40 -742.855270* 0.0001
FIRE: 14 16:51:40 -742.855270* 0.0001
FIRE: 15 16:51:40 -742.855270* 0.0001
FIRE: 16 16:51:40 -742.855270* 0.0001
FIRE: 17 16:51:40 -742.855270* 0.0001
FIRE: 18 16:51:40 -742.855270* 0.0001
FIRE: 19 16:51:40 -742.855270* 0.0001
FIRE: 20 16:51:40 -742.855270* 0.0001
Optimization terminated successfully.
Current function value: 2.615690
Iterations: 270
Function evaluations: 571
---------------
Calculation Completed.
Number Of Atoms in Supercell: 256
Vacancy Formation Energy (relaxed): 2.6156901146162
Vacancy Formation Energy (unrelaxed): 2.9234155308839718
Unrelaxed Cell Volume: 4198.178749919204
Relaxed Cell Volume: 4193.680543238646
Relaxation Volume: 4.498206680557814
Relaxed Cell Vector:
[16.126183428989783, 1.0154672037263147e-05, 16.126182601788194, 1.7087321347155422e-06, 2.8837339235971866e-08, 16.126182809275022]
Unrelaxed Cell Vector:
[16.1319540143013, 0.0, 16.1319540143013, 0.0, 0.0, 16.1319540143013]
Relaxed Cell:
[[1.61261834e+01 0.00000000e+00 0.00000000e+00]
[1.01546720e-05 1.61261826e+01 0.00000000e+00]
[1.70873213e-06 2.88373392e-08 1.61261828e+01]]
Unrelaxed Cell:
[[16.13195401 0. 0. ]
[ 0. 16.13195401 0. ]
[ 0. 0. 16.13195401]]
Supercell Size:
5
Unrelaxed Cell:
[[20.16494252 0. 0. ]
[ 0. 20.16494252 0. ]
[ 0. 0. 20.16494252]]
Unrelaxed Cell Vector:
[20.164942517876625, 0.0, 20.164942517876625, 0.0, 0.0, 20.164942517876625]
Unrelaxed Cell Energy:
-1461.7077654400362
Energy of Unrelaxed Cell With Vacancy:
-1461.7077654400362
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:52:15 -1455.860934* 0.5984
FIRE: 1 16:52:15 -1455.904743* 0.5456
FIRE: 2 16:52:15 -1455.976521* 0.4443
FIRE: 3 16:52:15 -1456.051129* 0.3045
FIRE: 4 16:52:15 -1456.104723* 0.1405
FIRE: 5 16:52:15 -1456.125739* 0.1182
FIRE: 6 16:52:15 -1456.121563* 0.1606
FIRE: 7 16:52:15 -1456.123544* 0.1551
FIRE: 8 16:52:15 -1456.127276* 0.1444
FIRE: 9 16:52:15 -1456.132333* 0.1287
FIRE: 10 16:52:15 -1456.138140* 0.1086
FIRE: 11 16:52:15 -1456.144053* 0.0847
FIRE: 12 16:52:15 -1456.149449* 0.0612
FIRE: 13 16:52:15 -1456.153808* 0.0453
FIRE: 14 16:52:15 -1456.157026* 0.0272
FIRE: 15 16:52:15 -1456.158628* 0.0359
FIRE: 16 16:52:15 -1456.158758* 0.0651
FIRE: 17 16:52:15 -1456.158866* 0.0643
FIRE: 18 16:52:15 -1456.159077* 0.0628
FIRE: 19 16:52:15 -1456.159381* 0.0606
FIRE: 20 16:52:15 -1456.159764* 0.0576
FIRE: 21 16:52:16 -1456.160210* 0.0540
FIRE: 22 16:52:16 -1456.160700* 0.0498
FIRE: 23 16:52:16 -1456.161213* 0.0451
FIRE: 24 16:52:16 -1456.161785* 0.0393
FIRE: 25 16:52:16 -1456.162395* 0.0325
FIRE: 26 16:52:16 -1456.163012* 0.0246
FIRE: 27 16:52:16 -1456.163605* 0.0158
FIRE: 28 16:52:16 -1456.164151* 0.0164
FIRE: 29 16:52:16 -1456.164659* 0.0191
FIRE: 30 16:52:16 -1456.165172* 0.0207
FIRE: 31 16:52:16 -1456.165759* 0.0212
FIRE: 32 16:52:16 -1456.166469* 0.0192
FIRE: 33 16:52:16 -1456.167279* 0.0164
FIRE: 34 16:52:16 -1456.168059* 0.0108
FIRE: 35 16:52:16 -1456.168592* 0.0066
FIRE: 36 16:52:16 -1456.168770* 0.0089
FIRE: 37 16:52:16 -1456.168791* 0.0085
FIRE: 38 16:52:16 -1456.168831* 0.0077
FIRE: 39 16:52:16 -1456.168884* 0.0067
FIRE: 40 16:52:16 -1456.168942* 0.0054
FIRE: 41 16:52:16 -1456.168999* 0.0040
FIRE: 42 16:52:17 -1456.169049* 0.0034
FIRE: 43 16:52:17 -1456.169089* 0.0035
FIRE: 44 16:52:17 -1456.169123* 0.0035
FIRE: 45 16:52:17 -1456.169156* 0.0043
FIRE: 46 16:52:17 -1456.169192* 0.0049
FIRE: 47 16:52:17 -1456.169237* 0.0046
FIRE: 48 16:52:17 -1456.169291* 0.0040
FIRE: 49 16:52:17 -1456.169343* 0.0027
FIRE: 50 16:52:17 -1456.169374* 0.0019
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.614278
Iterations: 217
Function evaluations: 449
Current VFE: 2.614278292943027
Energy of Supercell: -1461.7077654400362
Unrelaxed Cell Volume: 8199.567870935938
Current Relaxed Cell Volume: 8194.20917385187
Current Relaxation Volume: 5.358697084067899
Current Cell:
[[2.01605482e+01 0.00000000e+00 0.00000000e+00]
[4.11083610e-05 2.01605495e+01 0.00000000e+00]
[4.96675269e-05 3.67270275e-05 2.01605484e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:53:07 -1456.170072* 0.0026
FIRE: 1 16:53:07 -1456.170075* 0.0024
FIRE: 2 16:53:07 -1456.170082* 0.0020
FIRE: 3 16:53:07 -1456.170090* 0.0016
FIRE: 4 16:53:07 -1456.170099* 0.0015
FIRE: 5 16:53:08 -1456.170109* 0.0015
FIRE: 6 16:53:08 -1456.170118* 0.0014
FIRE: 7 16:53:08 -1456.170128* 0.0011
FIRE: 8 16:53:08 -1456.170139* 0.0008
Relaxation Completed. Steps: 8
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.614211
Iterations: 254
Function evaluations: 483
Current VFE: 2.6142109126378728
Energy of Supercell: -1461.7077654400362
Unrelaxed Cell Volume: 8199.567870935938
Current Relaxed Cell Volume: 8194.25428730483
Current Relaxation Volume: 5.313583631108486
Current Cell:
[[2.01605880e+01 0.00000000e+00 0.00000000e+00]
[2.40468924e-05 2.01605888e+01 0.00000000e+00]
[4.32120873e-05 5.13253491e-05 2.01605804e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:53:40 -1456.170139* 0.0008
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.614211
Iterations: 267
Function evaluations: 514
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:54:05 -1456.170139* 0.0008
FIRE: 1 16:54:05 -1456.170140* 0.0008
FIRE: 2 16:54:05 -1456.170142* 0.0007
FIRE: 3 16:54:05 -1456.170144* 0.0006
FIRE: 4 16:54:05 -1456.170147* 0.0006
FIRE: 5 16:54:05 -1456.170150* 0.0006
FIRE: 6 16:54:05 -1456.170153* 0.0006
FIRE: 7 16:54:05 -1456.170157* 0.0006
FIRE: 8 16:54:05 -1456.170161* 0.0005
FIRE: 9 16:54:05 -1456.170166* 0.0004
FIRE: 10 16:54:05 -1456.170170* 0.0003
FIRE: 11 16:54:05 -1456.170174* 0.0003
FIRE: 12 16:54:05 -1456.170176* 0.0001
FIRE: 13 16:54:05 -1456.170177* 0.0002
FIRE: 14 16:54:05 -1456.170177* 0.0002
FIRE: 15 16:54:06 -1456.170177* 0.0001
FIRE: 16 16:54:06 -1456.170177* 0.0001
FIRE: 17 16:54:06 -1456.170177* 0.0001
FIRE: 18 16:54:06 -1456.170177* 0.0001
FIRE: 19 16:54:06 -1456.170177* 0.0001
FIRE: 20 16:54:06 -1456.170177* 0.0001
Optimization terminated successfully.
Current function value: 2.614173
Iterations: 305
Function evaluations: 614
---------------
Calculation Completed.
Number Of Atoms in Supercell: 500
Vacancy Formation Energy (relaxed): 2.614173221918918
Vacancy Formation Energy (unrelaxed): 2.923415530882039
Unrelaxed Cell Volume: 8199.567870935938
Relaxed Cell Volume: 8194.25428730483
Relaxation Volume: 5.313583631108486
Relaxed Cell Vector:
[20.16056403255544, 3.1941989706650304e-05, 20.16056402967174, 1.3008323856902858e-05, 9.29058544167055e-08, 20.160564130916164]
Unrelaxed Cell Vector:
[20.164942517876625, 0.0, 20.164942517876625, 0.0, 0.0, 20.164942517876625]
Relaxed Cell:
[[2.01605640e+01 0.00000000e+00 0.00000000e+00]
[3.19419897e-05 2.01605640e+01 0.00000000e+00]
[1.30083239e-05 9.29058544e-08 2.01605641e+01]]
Unrelaxed Cell:
[[20.16494252 0. 0. ]
[ 0. 20.16494252 0. ]
[ 0. 0. 20.16494252]]
Supercell Size:
6
Unrelaxed Cell:
[[24.19793102 0. 0. ]
[ 0. 24.19793102 0. ]
[ 0. 0. 24.19793102]]
Unrelaxed Cell Vector:
[24.19793102145195, 0.0, 24.19793102145195, 0.0, 0.0, 24.19793102145195]
Unrelaxed Cell Energy:
-2525.8310186812414
Energy of Unrelaxed Cell With Vacancy:
-2525.8310186812414
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:54:49 -2519.984188* 0.5984
FIRE: 1 16:54:49 -2520.027996* 0.5456
FIRE: 2 16:54:49 -2520.099774* 0.4443
FIRE: 3 16:54:49 -2520.174381* 0.3045
FIRE: 4 16:54:49 -2520.227973* 0.1405
FIRE: 5 16:54:50 -2520.248986* 0.1182
FIRE: 6 16:54:50 -2520.244807* 0.1606
FIRE: 7 16:54:50 -2520.246788* 0.1551
FIRE: 8 16:54:50 -2520.250521* 0.1444
FIRE: 9 16:54:50 -2520.255578* 0.1287
FIRE: 10 16:54:50 -2520.261387* 0.1086
FIRE: 11 16:54:50 -2520.267304* 0.0847
FIRE: 12 16:54:50 -2520.272704* 0.0612
FIRE: 13 16:54:50 -2520.277071* 0.0453
FIRE: 14 16:54:50 -2520.280303* 0.0273
FIRE: 15 16:54:50 -2520.281925* 0.0359
FIRE: 16 16:54:50 -2520.282081* 0.0651
FIRE: 17 16:54:50 -2520.282189* 0.0643
FIRE: 18 16:54:50 -2520.282400* 0.0628
FIRE: 19 16:54:50 -2520.282704* 0.0606
FIRE: 20 16:54:50 -2520.283088* 0.0576
FIRE: 21 16:54:50 -2520.283534* 0.0540
FIRE: 22 16:54:50 -2520.284023* 0.0498
FIRE: 23 16:54:50 -2520.284536* 0.0451
FIRE: 24 16:54:50 -2520.285108* 0.0393
FIRE: 25 16:54:50 -2520.285716* 0.0325
FIRE: 26 16:54:50 -2520.286331* 0.0246
FIRE: 27 16:54:50 -2520.286919* 0.0158
FIRE: 28 16:54:50 -2520.287459* 0.0164
FIRE: 29 16:54:50 -2520.287958* 0.0191
FIRE: 30 16:54:50 -2520.288464* 0.0207
FIRE: 31 16:54:50 -2520.289043* 0.0211
FIRE: 32 16:54:50 -2520.289747* 0.0192
FIRE: 33 16:54:51 -2520.290559* 0.0164
FIRE: 34 16:54:51 -2520.291349* 0.0109
FIRE: 35 16:54:51 -2520.291907* 0.0063
FIRE: 36 16:54:51 -2520.292130* 0.0091
FIRE: 37 16:54:51 -2520.292154* 0.0087
FIRE: 38 16:54:51 -2520.292198* 0.0079
FIRE: 39 16:54:51 -2520.292258* 0.0069
FIRE: 40 16:54:51 -2520.292325* 0.0056
FIRE: 41 16:54:51 -2520.292394* 0.0042
FIRE: 42 16:54:51 -2520.292457* 0.0035
FIRE: 43 16:54:51 -2520.292514* 0.0036
FIRE: 44 16:54:51 -2520.292568* 0.0037
FIRE: 45 16:54:51 -2520.292625* 0.0044
FIRE: 46 16:54:51 -2520.292690* 0.0050
FIRE: 47 16:54:51 -2520.292769* 0.0046
FIRE: 48 16:54:51 -2520.292862* 0.0040
FIRE: 49 16:54:51 -2520.292958* 0.0027
FIRE: 50 16:54:51 -2520.293039* 0.0022
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.614075
Iterations: 174
Function evaluations: 391
Current VFE: 2.61407538344929
Energy of Supercell: -2525.8310186812414
Unrelaxed Cell Volume: 14168.853280977311
Current Relaxed Cell Volume: 14162.130423302915
Current Relaxation Volume: 6.722857674396437
Current Cell:
[[ 2.41942499e+01 0.00000000e+00 0.00000000e+00]
[ 4.44319493e-06 2.41942953e+01 0.00000000e+00]
[-1.92648235e-05 1.11471324e-04 2.41937645e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:55:27 -2520.293528* 0.0027
FIRE: 1 16:55:27 -2520.293534* 0.0025
FIRE: 2 16:55:27 -2520.293547* 0.0022
FIRE: 3 16:55:27 -2520.293564* 0.0017
FIRE: 4 16:55:27 -2520.293584* 0.0017
FIRE: 5 16:55:27 -2520.293608* 0.0017
FIRE: 6 16:55:27 -2520.293633* 0.0016
FIRE: 7 16:55:28 -2520.293661* 0.0015
FIRE: 8 16:55:28 -2520.293692* 0.0014
FIRE: 9 16:55:28 -2520.293725* 0.0012
FIRE: 10 16:55:28 -2520.293759* 0.0011
FIRE: 11 16:55:28 -2520.293793* 0.0010
Relaxation Completed. Steps: 11
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.613810
Iterations: 227
Function evaluations: 451
Current VFE: 2.613809645793026
Energy of Supercell: -2525.8310186812414
Unrelaxed Cell Volume: 14168.853280977311
Current Relaxed Cell Volume: 14162.145549599602
Current Relaxation Volume: 6.707731377709933
Current Cell:
[[ 2.41941204e+01 0.00000000e+00 0.00000000e+00]
[ 6.91261403e-06 2.41941232e+01 0.00000000e+00]
[-3.28455758e-05 2.59507890e-06 2.41940920e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:56:00 -2520.293794* 0.0010
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.613810
Iterations: 166
Function evaluations: 359
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:56:26 -2520.293794* 0.0010
FIRE: 1 16:56:26 -2520.293795* 0.0009
FIRE: 2 16:56:26 -2520.293797* 0.0008
FIRE: 3 16:56:26 -2520.293801* 0.0008
FIRE: 4 16:56:26 -2520.293805* 0.0008
FIRE: 5 16:56:27 -2520.293809* 0.0008
FIRE: 6 16:56:27 -2520.293815* 0.0007
FIRE: 7 16:56:27 -2520.293820* 0.0006
FIRE: 8 16:56:27 -2520.293827* 0.0005
FIRE: 9 16:56:27 -2520.293834* 0.0004
FIRE: 10 16:56:27 -2520.293842* 0.0005
FIRE: 11 16:56:27 -2520.293850* 0.0005
FIRE: 12 16:56:27 -2520.293857* 0.0003
FIRE: 13 16:56:27 -2520.293864* 0.0003
FIRE: 14 16:56:27 -2520.293868* 0.0002
FIRE: 15 16:56:27 -2520.293868* 0.0003
FIRE: 16 16:56:27 -2520.293868* 0.0003
FIRE: 17 16:56:27 -2520.293868* 0.0002
FIRE: 18 16:56:27 -2520.293868* 0.0001
FIRE: 19 16:56:27 -2520.293868* 0.0002
FIRE: 20 16:56:27 -2520.293868* 0.0002
Optimization terminated successfully.
Current function value: 2.613735
Iterations: 203
Function evaluations: 461
---------------
Calculation Completed.
Number Of Atoms in Supercell: 864
Vacancy Formation Energy (relaxed): 2.6137348634451882
Vacancy Formation Energy (unrelaxed): 2.923415530888178
Unrelaxed Cell Volume: 14168.853280977311
Relaxed Cell Volume: 14162.145549599602
Relaxation Volume: 6.707731377709933
Relaxed Cell Vector:
[24.194133005895402, 7.168891449435996e-06, 24.194136503005176, -3.124255313219974e-05, 2.6506467832680343e-06, 24.19413151097367]
Unrelaxed Cell Vector:
[24.19793102145195, 0.0, 24.19793102145195, 0.0, 0.0, 24.19793102145195]
Relaxed Cell:
[[ 2.41941330e+01 0.00000000e+00 0.00000000e+00]
[ 7.16889145e-06 2.41941365e+01 0.00000000e+00]
[-3.12425531e-05 2.65064678e-06 2.41941315e+01]]
Unrelaxed Cell:
[[24.19793102 0. 0. ]
[ 0. 24.19793102 0. ]
[ 0. 0. 24.19793102]]
[Calculation Results Summary]
Sizes: [4, 5, 6]
Unrelaxed Formation Energy By Size:
[2.9234155308839718, 2.923415530882039, 2.923415530888178]
Formation Energy By Size:
[2.6156901146162, 2.614173221918918, 2.6137348634451882]
Relaxation Volume By Size:
[4.498206680557814, 5.313583631108486, 6.707731377709933]
[Extrapolation]
Fitting with 2 points, including orders [0, 3]
Fit with data beginning 0
Fit with Size: [4 5]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.015625]
[1. 0.008 ]]
Data for Fitting: [2.92341553 2.92341553]
Fitting Results: (array([2.92341553e+00, 2.53521015e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131]))
Fit with Size: [4 5]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.015625]
[1. 0.008 ]]
Data for Fitting: [2.61569011 2.61417322]
Fitting Results: (array([2.61258173, 0.19893675]), array([], dtype=float64), 2, array([1.41431223, 0.00539131]))
Fit with Size: [4 5]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.015625]
[1. 0.008 ]]
Data for Fitting: [4.49820668 5.31358363]
Fitting Results: (array([ 6.16906109, -106.93468204]), array([], dtype=float64), 2, array([1.41431223, 0.00539131]))
Fit with data beginning 1
Fit with Size: [5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [2.92341553 2.92341553]
Fitting Results: (array([ 2.92341553e+00, -1.82147979e-09]), 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: [2.61417322 2.61373486]
Fitting Results: (array([2.61313272, 0.1300624 ]), 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: [5.31358363 6.70773138]
Fitting Results: (array([ 8.62276949, -413.64823251]), array([], dtype=float64), 2, array([1.41424176, 0.00238316]))
Fitting with 3 points, including orders [0, 3]
Fit with data beginning 0
Fit with Size: [4 5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.015625 ]
[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [2.92341553 2.92341553 2.92341553]
Fitting Results: (array([ 2.92341553e+00, -2.74189473e-10]), array([1.49344654e-23]), 2, array([1.73212763, 0.00796621]))
Fit with Size: [4 5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.015625 ]
[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [2.61569011 2.61417322 2.61373486]
Fitting Results: (array([2.61282406, 0.18142214]), array([1.64545902e-08]), 2, array([1.73212763, 0.00796621]))
Fit with Size: [4 5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.015625 ]
[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [4.49820668 5.31358363 6.70773138]
Fitting Results: (array([ 7.24822907, -184.93130478]), array([0.32631577]), 2, array([1.73212763, 0.00796621]))
Fitting with 3 points, including orders [0, 3, 4]
Fit with data beginning 0
Fit with Size: [4 5 6]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 3.90625000e-03]
[1.00000000e+00 8.00000000e-03 1.60000000e-03]
[1.00000000e+00 4.62962963e-03 7.71604938e-04]]
Data for Fitting: [2.92341553 2.92341553 2.92341553]
Fitting Results: (array([ 2.92341553e+00, -1.08206934e-08, 3.66137567e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04]))
Fit with Size: [4 5 6]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 3.90625000e-03]
[1.00000000e+00 8.00000000e-03 1.60000000e-03]
[1.00000000e+00 4.62962963e-03 7.71604938e-04]]
Data for Fitting: [2.61569011 2.61417322 2.61373486]
Fitting Results: (array([ 2.6135779 , -0.16864973, 1.21532655]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04]))
Fit with Size: [4 5 6]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 3.90625000e-03]
[1.00000000e+00 8.00000000e-03 1.60000000e-03]
[1.00000000e+00 4.62962963e-03 7.71604938e-04]]
Data for Fitting: [4.49820668 5.31358363 6.70773138]
Fitting Results: (array([ 10.60523588, -1743.88318183, 5412.13325134]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04]))
Fitting with 3 points, including orders [0, 3, 5]
Fit with data beginning 0
Fit with Size: [4 5 6]
Orders: [0, 3, 5]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 9.76562500e-04]
[1.00000000e+00 8.00000000e-03 3.20000000e-04]
[1.00000000e+00 4.62962963e-03 1.28600823e-04]]
Data for Fitting: [2.92341553 2.92341553 2.92341553]
Fitting Results: (array([ 2.92341553e+00, -5.84069128e-09, 7.07746182e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05]))
Fit with Size: [4 5 6]
Orders: [0, 3, 5]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 9.76562500e-04]
[1.00000000e+00 8.00000000e-03 3.20000000e-04]
[1.00000000e+00 4.62962963e-03 1.28600823e-04]]
Data for Fitting: [2.61569011 2.61417322 2.61373486]
Fitting Results: (array([ 2.61344825, -0.00334768, 2.34923374]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05]))
Fit with Size: [4 5 6]
Orders: [0, 3, 5]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 9.76562500e-04]
[1.00000000e+00 8.00000000e-03 3.20000000e-04]
[1.00000000e+00 4.62962963e-03 1.28600823e-04]]
Data for Fitting: [4.49820668 5.31358363 6.70773138]
Fitting Results: (array([ 1.00278801e+01, -1.00775454e+03, 1.04616871e+04]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05]))
Fitting with 3 points, including orders [0, 3, 6]
Fit with data beginning 0
Fit with Size: [4 5 6]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 2.44140625e-04]
[1.00000000e+00 8.00000000e-03 6.40000000e-05]
[1.00000000e+00 4.62962963e-03 2.14334705e-05]]
Data for Fitting: [2.92341553 2.92341553 2.92341553]
Fitting Results: (array([ 2.92341553e+00, -4.20484737e-09, 1.88711736e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05]))
Fit with Size: [4 5 6]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 2.44140625e-04]
[1.00000000e+00 8.00000000e-03 6.40000000e-05]
[1.00000000e+00 4.62962963e-03 2.14334705e-05]]
Data for Fitting: [2.61569011 2.61417322 2.61373486]
Fitting Results: (array([2.61336472, 0.05095116, 6.26394024]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05]))
Fit with Size: [4 5 6]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 2.44140625e-04]
[1.00000000e+00 8.00000000e-03 6.40000000e-05]
[1.00000000e+00 4.62962963e-03 2.14334705e-05]]
Data for Fitting: [4.49820668 5.31358363 6.70773138]
Fitting Results: (array([ 9.65590987e+00, -7.65949102e+02, 2.78947903e+04]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05]))
[Fitting Results Summary]
Sizes: [4, 5, 6]
Data Points Used: [2, 3, 3, 3, 3]
Orders Included:
[[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]]
Unrelaxed Formation Energy Fits By Size:
[[2.923415530880009, 2.9234155308966114], [2.9234155308873113], [2.9234155309100247], [2.9234155309061185], [2.9234155309036005]]
Formation Energy Fits By Size:
[[2.61258172794144, 2.61313272268457], [2.612824061498673], [2.613577897245245], [2.613448248583987], [2.6133647204711505]]
Relaxation Volume Fits By Size:
[[6.169061087423942, 8.62276949117346], [7.248229070978268], [10.605235883606829], [10.02788008551177], [9.655909871699576]]
[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" 2.9234155308966114
"source-unit" "eV"
"source-std-uncert-value" 7.478234783775527e-05
}
"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" [
"fcc"
]
}
"host-a" {
"source-value" 4.032988503575325
"source-unit" "angstrom"
}
"host-b" {
"source-value" 4.032988503575325
"source-unit" "angstrom"
}
"host-c" {
"source-value" 4.032988503575325
"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" "Fm-3m"
}
"host-wyckoff-multiplicity-and-letter" {
"source-value" [
"4a"
]
}
"host-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"host-wyckoff-species" {
"source-value" [
"Al"
]
}
"reservoir-cohesive-potential-energy" {
"source-value" 2.923415530879154
"source-unit" "eV"
}
"reservoir-short-name" {
"source-value" [
"fcc"
]
}
"reservoir-cauchy-stress" {
"source-value" [
0.0
0.0
0.0
0.0
0.0
0.0
]
"source-unit" "GPa"
}
"reservoir-a" {
"source-value" 4.032988503575325
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 4.032988503575325
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 4.032988503575325
"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" "Fm-3m"
}
"reservoir-wyckoff-multiplicity-and-letter" {
"source-value" [
"4a"
]
}
"reservoir-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"reservoir-wyckoff-species" {
"source-value" [
"Al"
]
}
}
{
"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" 2.61313272268457
"source-unit" "eV"
"source-std-uncert-value" 0.0004514119947677033
}
"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" [
"fcc"
]
}
"host-a" {
"source-value" 4.032988503575325
"source-unit" "angstrom"
}
"host-b" {
"source-value" 4.032988503575325
"source-unit" "angstrom"
}
"host-c" {
"source-value" 4.032988503575325
"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" "Fm-3m"
}
"host-wyckoff-multiplicity-and-letter" {
"source-value" [
"4a"
]
}
"host-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"host-wyckoff-species" {
"source-value" [
"Al"
]
}
"reservoir-cohesive-potential-energy" {
"source-value" 2.923415530879154
"source-unit" "eV"
}
"reservoir-short-name" {
"source-value" [
"fcc"
]
}
"reservoir-cauchy-stress" {
"source-value" [
0.0
0.0
0.0
0.0
0.0
0.0
]
"source-unit" "GPa"
}
"reservoir-a" {
"source-value" 4.032988503575325
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 4.032988503575325
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 4.032988503575325
"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" "Fm-3m"
}
"reservoir-wyckoff-multiplicity-and-letter" {
"source-value" [
"4a"
]
}
"reservoir-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"reservoir-wyckoff-species" {
"source-value" [
"Al"
]
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt"
"instance-id" 3
"relaxation-volume" {
"source-value" 8.62276949117346
"source-unit" "angstrom^3"
"source-std-uncert-value" 1.9828359746632855
}
"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" [
"fcc"
]
}
"host-a" {
"source-value" 4.032988503575325
"source-unit" "angstrom"
}
"host-b" {
"source-value" 4.032988503575325
"source-unit" "angstrom"
}
"host-c" {
"source-value" 4.032988503575325
"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" "Fm-3m"
}
"host-wyckoff-multiplicity-and-letter" {
"source-value" [
"4a"
]
}
"host-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"host-wyckoff-species" {
"source-value" [
"Al"
]
}
}
]