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 EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000 [4.040926471352577]
CELL_SIZE_MIN: 4
CELL_SIZE_MAX: 6
Smallest System Size: 256
Largest System Size: 864
[Calculation]
Supercell Size:
4
Unrelaxed Cell:
[[16.16370589 0. 0. ]
[ 0. 16.16370589 0. ]
[ 0. 0. 16.16370589]]
Unrelaxed Cell Vector:
[16.16370588541031, 0.0, 16.16370588541031, 0.0, 0.0, 16.16370588541031]
Unrelaxed Cell Energy:
-999.7180931164181
Energy of Unrelaxed Cell With Vacancy:
-999.7180931164181
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:36:52 -994.962610* 0.2628
FIRE: 1 16:36:52 -994.971139* 0.2499
FIRE: 2 16:36:52 -994.986463* 0.2248
FIRE: 3 16:36:52 -995.005490* 0.1884
FIRE: 4 16:36:52 -995.024428* 0.1423
FIRE: 5 16:36:52 -995.039618* 0.0886
FIRE: 6 16:36:52 -995.048428* 0.0438
FIRE: 7 16:36:52 -995.050334* 0.0440
FIRE: 8 16:36:52 -995.050488* 0.0434
FIRE: 9 16:36:52 -995.050787* 0.0424
FIRE: 10 16:36:52 -995.051214* 0.0408
FIRE: 11 16:36:52 -995.051742* 0.0387
FIRE: 12 16:36:52 -995.052342* 0.0361
FIRE: 13 16:36:52 -995.052980* 0.0332
FIRE: 14 16:36:52 -995.053620* 0.0298
FIRE: 15 16:36:52 -995.054291* 0.0258
FIRE: 16 16:36:52 -995.054943* 0.0210
FIRE: 17 16:36:52 -995.055512* 0.0154
FIRE: 18 16:36:52 -995.055936* 0.0106
FIRE: 19 16:36:52 -995.056188* 0.0154
FIRE: 20 16:36:52 -995.056302* 0.0187
FIRE: 21 16:36:52 -995.056318* 0.0184
FIRE: 22 16:36:52 -995.056349* 0.0180
FIRE: 23 16:36:52 -995.056394* 0.0173
FIRE: 24 16:36:52 -995.056450* 0.0164
FIRE: 25 16:36:52 -995.056516* 0.0154
FIRE: 26 16:36:52 -995.056586* 0.0141
FIRE: 27 16:36:52 -995.056660* 0.0127
FIRE: 28 16:36:52 -995.056740* 0.0110
FIRE: 29 16:36:52 -995.056823* 0.0089
FIRE: 30 16:36:52 -995.056902* 0.0065
FIRE: 31 16:36:53 -995.056971* 0.0038
FIRE: 32 16:36:53 -995.057022* 0.0039
FIRE: 33 16:36:53 -995.057054* 0.0046
FIRE: 34 16:36:53 -995.057075* 0.0050
FIRE: 35 16:36:53 -995.057096* 0.0060
FIRE: 36 16:36:53 -995.057125* 0.0069
FIRE: 37 16:36:53 -995.057164* 0.0066
FIRE: 38 16:36:53 -995.057199* 0.0051
FIRE: 39 16:36:53 -995.057204* 0.0024
FIRE: 40 16:36:53 -995.057205* 0.0023
FIRE: 41 16:36:53 -995.057207* 0.0022
FIRE: 42 16:36:53 -995.057209* 0.0021
FIRE: 43 16:36:53 -995.057212* 0.0019
FIRE: 44 16:36:53 -995.057216* 0.0017
FIRE: 45 16:36:53 -995.057219* 0.0014
FIRE: 46 16:36:53 -995.057223* 0.0011
FIRE: 47 16:36:53 -995.057226* 0.0010
Relaxation Completed. Steps: 47
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.754377
Iterations: 272
Function evaluations: 521
Current VFE: 0.7543767333796723
Energy of Supercell: -999.7180931164181
Unrelaxed Cell Volume: 4223.016888862196
Current Relaxed Cell Volume: 4218.296225132919
Current Relaxation Volume: 4.720663729276566
Current Cell:
[[1.61576805e+01 0.00000000e+00 0.00000000e+00]
[1.11361448e-04 1.61576813e+01 0.00000000e+00]
[5.55489704e-06 2.46809751e-05 1.61576807e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:36:56 -995.058568* 0.0013
FIRE: 1 16:36:56 -995.058568* 0.0013
FIRE: 2 16:36:56 -995.058569* 0.0012
FIRE: 3 16:36:56 -995.058571* 0.0011
FIRE: 4 16:36:56 -995.058573* 0.0010
FIRE: 5 16:36:56 -995.058575* 0.0009
Relaxation Completed. Steps: 5
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.754369
Iterations: 217
Function evaluations: 430
Current VFE: 0.7543692373227486
Energy of Supercell: -999.7180931164181
Unrelaxed Cell Volume: 4223.016888862196
Current Relaxed Cell Volume: 4218.294704418373
Current Relaxation Volume: 4.722184443822698
Current Cell:
[[ 1.61576793e+01 0.00000000e+00 0.00000000e+00]
[-7.60263080e-07 1.61576788e+01 0.00000000e+00]
[ 1.28135087e-05 3.62707419e-06 1.61576785e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:36:59 -995.058575* 0.0009
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.754369
Iterations: 101
Function evaluations: 265
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:37:01 -995.058575* 0.0009
FIRE: 1 16:37:01 -995.058575* 0.0008
FIRE: 2 16:37:01 -995.058576* 0.0008
FIRE: 3 16:37:01 -995.058577* 0.0007
FIRE: 4 16:37:01 -995.058578* 0.0007
FIRE: 5 16:37:01 -995.058579* 0.0006
FIRE: 6 16:37:01 -995.058580* 0.0005
FIRE: 7 16:37:01 -995.058581* 0.0004
FIRE: 8 16:37:01 -995.058582* 0.0002
FIRE: 9 16:37:01 -995.058583* 0.0001
FIRE: 10 16:37:01 -995.058583* 0.0001
FIRE: 11 16:37:01 -995.058583* 0.0002
FIRE: 12 16:37:01 -995.058583* 0.0002
FIRE: 13 16:37:01 -995.058583* 0.0002
FIRE: 14 16:37:01 -995.058583* 0.0002
FIRE: 15 16:37:01 -995.058583* 0.0002
FIRE: 16 16:37:01 -995.058583* 0.0001
FIRE: 17 16:37:01 -995.058583* 0.0001
FIRE: 18 16:37:01 -995.058583* 0.0001
FIRE: 19 16:37:01 -995.058583* 0.0001
FIRE: 20 16:37:01 -995.058583* 0.0001
Optimization terminated successfully.
Current function value: 0.754361
Iterations: 211
Function evaluations: 459
---------------
Calculation Completed.
Number Of Atoms in Supercell: 256
Vacancy Formation Energy (relaxed): 0.7543609445074253
Vacancy Formation Energy (unrelaxed): 0.8503342064603885
Unrelaxed Cell Volume: 4223.016888862196
Relaxed Cell Volume: 4218.294704418373
Relaxation Volume: 4.722184443822698
Relaxed Cell Vector:
[16.1576745011813, -7.789428201503263e-07, 16.1576745486838, 1.182724367922896e-05, 3.7851136512483183e-06, 16.15767318937864]
Unrelaxed Cell Vector:
[16.16370588541031, 0.0, 16.16370588541031, 0.0, 0.0, 16.16370588541031]
Relaxed Cell:
[[ 1.61576745e+01 0.00000000e+00 0.00000000e+00]
[-7.78942820e-07 1.61576745e+01 0.00000000e+00]
[ 1.18272437e-05 3.78511365e-06 1.61576732e+01]]
Unrelaxed Cell:
[[16.16370589 0. 0. ]
[ 0. 16.16370589 0. ]
[ 0. 0. 16.16370589]]
Supercell Size:
5
Unrelaxed Cell:
[[20.20463236 0. 0. ]
[ 0. 20.20463236 0. ]
[ 0. 0. 20.20463236]]
Unrelaxed Cell Vector:
[20.204632356762886, 0.0, 20.204632356762886, 0.0, 0.0, 20.204632356762886]
Unrelaxed Cell Energy:
-1952.5744006190314
Energy of Unrelaxed Cell With Vacancy:
-1952.5744006190314
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:37:06 -1947.818918* 0.2628
FIRE: 1 16:37:06 -1947.827446* 0.2499
FIRE: 2 16:37:06 -1947.842771* 0.2248
FIRE: 3 16:37:06 -1947.861798* 0.1884
FIRE: 4 16:37:06 -1947.880737* 0.1423
FIRE: 5 16:37:06 -1947.895928* 0.0886
FIRE: 6 16:37:06 -1947.904742* 0.0438
FIRE: 7 16:37:06 -1947.906655* 0.0440
FIRE: 8 16:37:06 -1947.906809* 0.0435
FIRE: 9 16:37:06 -1947.907109* 0.0424
FIRE: 10 16:37:06 -1947.907537* 0.0408
FIRE: 11 16:37:06 -1947.908068* 0.0387
FIRE: 12 16:37:06 -1947.908670* 0.0362
FIRE: 13 16:37:06 -1947.909310* 0.0332
FIRE: 14 16:37:06 -1947.909954* 0.0299
FIRE: 15 16:37:06 -1947.910630* 0.0258
FIRE: 16 16:37:06 -1947.911289* 0.0210
FIRE: 17 16:37:06 -1947.911867* 0.0155
FIRE: 18 16:37:06 -1947.912305* 0.0106
FIRE: 19 16:37:06 -1947.912577* 0.0154
FIRE: 20 16:37:06 -1947.912718* 0.0187
FIRE: 21 16:37:06 -1947.912809* 0.0198
FIRE: 22 16:37:06 -1947.912834* 0.0195
FIRE: 23 16:37:06 -1947.912881* 0.0189
FIRE: 24 16:37:06 -1947.912948* 0.0179
FIRE: 25 16:37:06 -1947.913031* 0.0167
FIRE: 26 16:37:06 -1947.913125* 0.0153
FIRE: 27 16:37:06 -1947.913223* 0.0136
FIRE: 28 16:37:06 -1947.913321* 0.0117
FIRE: 29 16:37:06 -1947.913421* 0.0094
FIRE: 30 16:37:06 -1947.913515* 0.0066
FIRE: 31 16:37:06 -1947.913592* 0.0035
FIRE: 32 16:37:06 -1947.913642* 0.0024
FIRE: 33 16:37:06 -1947.913662* 0.0041
FIRE: 34 16:37:06 -1947.913663* 0.0040
FIRE: 35 16:37:06 -1947.913667* 0.0040
FIRE: 36 16:37:06 -1947.913671* 0.0039
FIRE: 37 16:37:06 -1947.913677* 0.0037
FIRE: 38 16:37:06 -1947.913684* 0.0036
FIRE: 39 16:37:06 -1947.913693* 0.0034
FIRE: 40 16:37:06 -1947.913702* 0.0032
FIRE: 41 16:37:06 -1947.913712* 0.0029
FIRE: 42 16:37:06 -1947.913725* 0.0026
FIRE: 43 16:37:06 -1947.913739* 0.0022
FIRE: 44 16:37:06 -1947.913754* 0.0018
FIRE: 45 16:37:06 -1947.913770* 0.0015
FIRE: 46 16:37:06 -1947.913787* 0.0016
FIRE: 47 16:37:06 -1947.913805* 0.0016
FIRE: 48 16:37:06 -1947.913824* 0.0020
FIRE: 49 16:37:06 -1947.913845* 0.0022
FIRE: 50 16:37:06 -1947.913867* 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: 0.754697
Iterations: 317
Function evaluations: 590
Current VFE: 0.7546967352800493
Energy of Supercell: -1952.5744006190314
Unrelaxed Cell Volume: 8248.079861058983
Current Relaxed Cell Volume: 8243.347865385338
Current Relaxation Volume: 4.731995673644633
Current Cell:
[[ 2.02007687e+01 0.00000000e+00 0.00000000e+00]
[-1.51121709e-05 2.02007663e+01 0.00000000e+00]
[-6.84628153e-07 1.62107989e-05 2.02007682e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:37:13 -1947.914555* 0.0022
FIRE: 1 16:37:13 -1947.914557* 0.0020
FIRE: 2 16:37:13 -1947.914561* 0.0018
FIRE: 3 16:37:13 -1947.914566* 0.0014
FIRE: 4 16:37:13 -1947.914572* 0.0010
Relaxation Completed. Steps: 4
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.754680
Iterations: 125
Function evaluations: 304
Current VFE: 0.7546802218180346
Energy of Supercell: -1952.5744006190314
Unrelaxed Cell Volume: 8248.079861058983
Current Relaxed Cell Volume: 8243.348427143386
Current Relaxation Volume: 4.731433915596426
Current Cell:
[[ 2.02007693e+01 0.00000000e+00 0.00000000e+00]
[-1.52695891e-05 2.02007669e+01 0.00000000e+00]
[-6.91759685e-07 1.61094812e-05 2.02007685e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:37:17 -1947.914572* 0.0010
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.754680
Iterations: 108
Function evaluations: 274
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:37:20 -1947.914572* 0.0010
FIRE: 1 16:37:20 -1947.914573* 0.0009
FIRE: 2 16:37:20 -1947.914574* 0.0008
FIRE: 3 16:37:20 -1947.914577* 0.0008
FIRE: 4 16:37:20 -1947.914580* 0.0007
FIRE: 5 16:37:20 -1947.914584* 0.0006
FIRE: 6 16:37:20 -1947.914588* 0.0005
FIRE: 7 16:37:20 -1947.914592* 0.0005
FIRE: 8 16:37:20 -1947.914597* 0.0005
FIRE: 9 16:37:20 -1947.914601* 0.0004
FIRE: 10 16:37:20 -1947.914606* 0.0003
FIRE: 11 16:37:20 -1947.914609* 0.0002
FIRE: 12 16:37:20 -1947.914612* 0.0001
FIRE: 13 16:37:20 -1947.914611* 0.0002
FIRE: 14 16:37:20 -1947.914611* 0.0002
FIRE: 15 16:37:20 -1947.914611* 0.0001
FIRE: 16 16:37:20 -1947.914611* 0.0001
FIRE: 17 16:37:20 -1947.914611* 0.0001
FIRE: 18 16:37:20 -1947.914611* 0.0001
FIRE: 19 16:37:20 -1947.914612* 0.0001
FIRE: 20 16:37:20 -1947.914612* 0.0001
Optimization terminated successfully.
Current function value: 0.754640
Iterations: 167
Function evaluations: 415
---------------
Calculation Completed.
Number Of Atoms in Supercell: 500
Vacancy Formation Energy (relaxed): 0.754640267228524
Vacancy Formation Energy (unrelaxed): 0.8503342065034758
Unrelaxed Cell Volume: 8248.079861058983
Relaxed Cell Volume: 8243.348427143386
Relaxation Volume: 4.731433915596426
Relaxed Cell Vector:
[20.200773494344098, -1.5413801247381252e-05, 20.200771552846856, -7.164059451775712e-07, 1.5462613718894784e-05, 20.20077042058889]
Unrelaxed Cell Vector:
[20.204632356762886, 0.0, 20.204632356762886, 0.0, 0.0, 20.204632356762886]
Relaxed Cell:
[[ 2.02007735e+01 0.00000000e+00 0.00000000e+00]
[-1.54138012e-05 2.02007716e+01 0.00000000e+00]
[-7.16405945e-07 1.54626137e-05 2.02007704e+01]]
Unrelaxed Cell:
[[20.20463236 0. 0. ]
[ 0. 20.20463236 0. ]
[ 0. 0. 20.20463236]]
Supercell Size:
6
Unrelaxed Cell:
[[24.24555883 0. 0. ]
[ 0. 24.24555883 0. ]
[ 0. 0. 24.24555883]]
Unrelaxed Cell Vector:
[24.245558828115463, 0.0, 24.245558828115463, 0.0, 0.0, 24.245558828115463]
Unrelaxed Cell Energy:
-3374.0485642720864
Energy of Unrelaxed Cell With Vacancy:
-3374.0485642720864
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:37:26 -3369.293081* 0.2628
FIRE: 1 16:37:26 -3369.301610* 0.2499
FIRE: 2 16:37:26 -3369.316935* 0.2248
FIRE: 3 16:37:26 -3369.335962* 0.1884
FIRE: 4 16:37:26 -3369.354901* 0.1423
FIRE: 5 16:37:26 -3369.370092* 0.0886
FIRE: 6 16:37:26 -3369.378906* 0.0438
FIRE: 7 16:37:26 -3369.380819* 0.0440
FIRE: 8 16:37:26 -3369.380974* 0.0435
FIRE: 9 16:37:26 -3369.381274* 0.0424
FIRE: 10 16:37:26 -3369.381702* 0.0408
FIRE: 11 16:37:26 -3369.382232* 0.0387
FIRE: 12 16:37:26 -3369.382835* 0.0362
FIRE: 13 16:37:26 -3369.383475* 0.0332
FIRE: 14 16:37:26 -3369.384119* 0.0299
FIRE: 15 16:37:26 -3369.384796* 0.0258
FIRE: 16 16:37:26 -3369.385455* 0.0210
FIRE: 17 16:37:26 -3369.386035* 0.0155
FIRE: 18 16:37:26 -3369.386474* 0.0106
FIRE: 19 16:37:26 -3369.386749* 0.0154
FIRE: 20 16:37:26 -3369.386894* 0.0187
FIRE: 21 16:37:26 -3369.386992* 0.0198
FIRE: 22 16:37:26 -3369.387124* 0.0182
FIRE: 23 16:37:26 -3369.387317* 0.0135
FIRE: 24 16:37:26 -3369.387508* 0.0121
FIRE: 25 16:37:26 -3369.387565* 0.0097
FIRE: 26 16:37:26 -3369.387585* 0.0096
FIRE: 27 16:37:26 -3369.387623* 0.0093
FIRE: 28 16:37:26 -3369.387676* 0.0089
FIRE: 29 16:37:26 -3369.387741* 0.0083
FIRE: 30 16:37:26 -3369.387814* 0.0076
FIRE: 31 16:37:26 -3369.387889* 0.0068
FIRE: 32 16:37:26 -3369.387962* 0.0059
FIRE: 33 16:37:26 -3369.388036* 0.0048
FIRE: 34 16:37:26 -3369.388104* 0.0034
FIRE: 35 16:37:26 -3369.388158* 0.0020
FIRE: 36 16:37:26 -3369.388191* 0.0013
FIRE: 37 16:37:26 -3369.388198* 0.0017
FIRE: 38 16:37:26 -3369.388199* 0.0016
FIRE: 39 16:37:26 -3369.388200* 0.0016
FIRE: 40 16:37:26 -3369.388203* 0.0016
FIRE: 41 16:37:26 -3369.388205* 0.0015
FIRE: 42 16:37:26 -3369.388209* 0.0014
FIRE: 43 16:37:26 -3369.388212* 0.0013
FIRE: 44 16:37:26 -3369.388216* 0.0012
FIRE: 45 16:37:26 -3369.388219* 0.0010
FIRE: 46 16:37:26 -3369.388223* 0.0008
Relaxation Completed. Steps: 46
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.754794
Iterations: 204
Function evaluations: 441
Current VFE: 0.7547940356603249
Energy of Supercell: -3374.0485642720864
Unrelaxed Cell Volume: 14252.681999909933
Current Relaxed Cell Volume: 14247.95154790826
Current Relaxation Volume: 4.730452001673257
Current Cell:
[[ 2.42428761e+01 0.00000000e+00 0.00000000e+00]
[ 9.63796891e-05 2.42428796e+01 0.00000000e+00]
[ 6.21709276e-05 -2.63610140e-05 2.42428728e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:37:35 -3369.388621* 0.0007
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.754794
Iterations: 217
Function evaluations: 444
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:37:45 -3369.388621* 0.0007
FIRE: 1 16:37:45 -3369.388622* 0.0007
FIRE: 2 16:37:45 -3369.388623* 0.0007
FIRE: 3 16:37:45 -3369.388625* 0.0006
FIRE: 4 16:37:45 -3369.388627* 0.0005
FIRE: 5 16:37:45 -3369.388629* 0.0004
FIRE: 6 16:37:45 -3369.388631* 0.0003
FIRE: 7 16:37:45 -3369.388633* 0.0003
FIRE: 8 16:37:45 -3369.388636* 0.0003
FIRE: 9 16:37:45 -3369.388638* 0.0003
FIRE: 10 16:37:45 -3369.388640* 0.0002
FIRE: 11 16:37:45 -3369.388642* 0.0002
FIRE: 12 16:37:45 -3369.388644* 0.0002
FIRE: 13 16:37:45 -3369.388645* 0.0002
FIRE: 14 16:37:45 -3369.388645* 0.0002
FIRE: 15 16:37:45 -3369.388645* 0.0002
FIRE: 16 16:37:45 -3369.388645* 0.0001
FIRE: 17 16:37:45 -3369.388645* 0.0001
FIRE: 18 16:37:45 -3369.388645* 0.0001
FIRE: 19 16:37:45 -3369.388646* 0.0001
FIRE: 20 16:37:45 -3369.388646* 0.0001
Optimization terminated successfully.
Current function value: 0.754770
Iterations: 250
Function evaluations: 535
---------------
Calculation Completed.
Number Of Atoms in Supercell: 864
Vacancy Formation Energy (relaxed): 0.754769839275923
Vacancy Formation Energy (unrelaxed): 0.8503342065214383
Unrelaxed Cell Volume: 14252.681999909933
Relaxed Cell Volume: 14247.95154790826
Relaxation Volume: 4.730452001673257
Relaxed Cell Vector:
[24.242876687892796, 8.239336905856541e-07, 24.242875640522193, -6.971738003749121e-06, -2.337315456653393e-05, 24.24287658574078]
Unrelaxed Cell Vector:
[24.245558828115463, 0.0, 24.245558828115463, 0.0, 0.0, 24.245558828115463]
Relaxed Cell:
[[ 2.42428767e+01 0.00000000e+00 0.00000000e+00]
[ 8.23933691e-07 2.42428756e+01 0.00000000e+00]
[-6.97173800e-06 -2.33731546e-05 2.42428766e+01]]
Unrelaxed Cell:
[[24.24555883 0. 0. ]
[ 0. 24.24555883 0. ]
[ 0. 0. 24.24555883]]
[Calculation Results Summary]
Sizes: [4, 5, 6]
Unrelaxed Formation Energy By Size:
[0.8503342064603885, 0.8503342065034758, 0.8503342065214383]
Formation Energy By Size:
[0.7543609445074253, 0.754640267228524, 0.754769839275923]
Relaxation Volume By Size:
[4.722184443822698, 4.731433915596426, 4.730452001673257]
[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: [0.85033421 0.85033421]
Fitting Results: (array([ 8.50334207e-01, -5.65080909e-09]), 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: [0.75436094 0.75464027]
Fitting Results: (array([ 0.75493333, -0.03663249]), 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: [4.72218444 4.73143392]
Fitting Results: (array([ 4.74113828, -1.21304548]), 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: [0.85033421 0.85033421]
Fitting Results: (array([ 8.50334207e-01, -5.32957533e-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: [0.75464027 0.75476984]
Fitting Results: (array([ 0.75494782, -0.03844445]), 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: [4.73143392 4.730452 ]
Fitting Results: (array([4.72910322, 0.2913371 ]), 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: [0.85033421 0.85033421 0.85033421]
Fitting Results: (array([ 8.50334207e-01, -5.56908787e-09]), array([3.57955998e-25]), 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: [0.75436094 0.75464027 0.75476984]
Fitting Results: (array([ 0.7549397 , -0.03709327]), array([1.13886445e-11]), 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: [4.72218444 4.73143392 4.730452 ]
Fitting Results: (array([ 4.73584513, -0.83048409]), array([7.85034466e-06]), 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: [0.85033421 0.85033421 0.85033421]
Fitting Results: (array([ 8.50334207e-01, -3.93630475e-09, -5.66844937e-09]), 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: [0.75436094 0.75464027 0.75476984]
Fitting Results: (array([ 0.75495953, -0.04630306, 0.03197315]), 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: [4.72218444 4.73143392 4.730452 ]
Fitting Results: (array([ 4.71937953, 6.815934 , -26.5456774 ]), 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: [0.85033421 0.85033421 0.85033421]
Fitting Results: (array([ 8.50334207e-01, -4.70729610e-09, -1.09571477e-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: [0.75436094 0.75464027 0.75476984]
Fitting Results: (array([ 0.75495612, -0.04195424, 0.0618043 ]), 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: [4.72218444 4.73143392 4.730452 ]
Fitting Results: (array([ 4.72221137, 3.20533674, -51.31295866]), 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: [0.85033421 0.85033421 0.85033421]
Fitting Results: (array([ 8.50334207e-01, -4.96055334e-09, -2.92158746e-08]), 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: [0.75436094 0.75464027 0.75476984]
Fitting Results: (array([ 0.75495393, -0.04052573, 0.1647935 ]), 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: [4.72218444 4.73143392 4.730452 ]
Fitting Results: (array([ 4.72403582, 2.01931843, -136.81963644]), 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:
[[0.8503342065486816, 0.8503342065461121], [0.8503342065475517], [0.8503342065440361], [0.8503342065446409], [0.8503342065450298]]
Formation Energy Fits By Size:
[[0.754933327132627, 0.7549478228575152], [0.7549397025121033], [0.7549595346352392], [0.7549561238017436], [0.7549539263206254]]
Relaxation Volume Fits By Size:
[[4.7411382794245975, 4.72910321881176], [4.735845127200943], [4.719379527455693], [4.722211368441619], [4.72403582486951]]
[Final Results]
[
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"instance-id" 1
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"source-unit" "eV"
"source-std-uncert-value" 2.4196384401875636e-05
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"host-cauchy-stress" {
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"source-unit" "GPa"
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"host-removed-atom" {
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"host-short-name" {
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"host-a" {
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"source-unit" "angstrom"
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"host-b" {
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"host-c" {
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"host-alpha" {
"source-value" 90.0
"source-unit" "degree"
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"host-beta" {
"source-value" 90.0
"source-unit" "degree"
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"host-gamma" {
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"host-space-group" {
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"host-wyckoff-multiplicity-and-letter" {
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"host-wyckoff-coordinates" {
"source-value" [
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"host-wyckoff-species" {
"source-value" [
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"reservoir-cohesive-potential-energy" {
"source-value" 3.905148801237339
"source-unit" "eV"
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"reservoir-short-name" {
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"reservoir-cauchy-stress" {
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"reservoir-a" {
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"reservoir-b" {
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"source-unit" "angstrom"
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"reservoir-alpha" {
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"source-unit" "degree"
}
"reservoir-beta" {
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"source-unit" "degree"
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"reservoir-gamma" {
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"reservoir-space-group" {
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"reservoir-wyckoff-coordinates" {
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"reservoir-wyckoff-species" {
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{
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"source-unit" "GPa"
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"host-removed-atom" {
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"host-short-name" {
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"host-a" {
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"source-unit" "angstrom"
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"host-b" {
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"host-c" {
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"host-alpha" {
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"host-wyckoff-species" {
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"reservoir-short-name" {
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"reservoir-gamma" {
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{
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"source-unit" "GPa"
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"host-removed-atom" {
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"host-alpha" {
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"host-beta" {
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"source-unit" "degree"
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"host-gamma" {
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"source-unit" "degree"
}
"host-space-group" {
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"host-wyckoff-multiplicity-and-letter" {
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"host-wyckoff-coordinates" {
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"host-wyckoff-species" {
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]