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 Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 [4.049994595348835]
CELL_SIZE_MIN: 4
CELL_SIZE_MAX: 6
Smallest System Size: 256
Largest System Size: 864
[Calculation]
Supercell Size:
4
Unrelaxed Cell:
[[16.19997838 0. 0. ]
[ 0. 16.19997838 0. ]
[ 0. 0. 16.19997838]]
Unrelaxed Cell Vector:
[16.19997838139534, 0.0, 16.19997838139534, 0.0, 0.0, 16.19997838139534]
Unrelaxed Cell Energy:
-860.1599720947294
Energy of Unrelaxed Cell With Vacancy:
-860.1599720947294
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:50:29 -856.030804* 0.2420
FIRE: 1 16:50:29 -856.038328* 0.2299
FIRE: 2 16:50:30 -856.051869* 0.2064
FIRE: 3 16:50:30 -856.068749* 0.1727
FIRE: 4 16:50:31 -856.085736* 0.1306
FIRE: 5 16:50:31 -856.099799* 0.0824
FIRE: 6 16:50:31 -856.108902* 0.0504
FIRE: 7 16:50:32 -856.112765* 0.0465
FIRE: 8 16:50:32 -856.112787* 0.0556
FIRE: 9 16:50:32 -856.113081* 0.0543
FIRE: 10 16:50:32 -856.113645* 0.0518
FIRE: 11 16:50:33 -856.114437* 0.0481
FIRE: 12 16:50:33 -856.115396* 0.0433
FIRE: 13 16:50:33 -856.116449* 0.0376
FIRE: 14 16:50:33 -856.117519* 0.0309
FIRE: 15 16:50:34 -856.118530* 0.0236
FIRE: 16 16:50:34 -856.119496* 0.0162
FIRE: 17 16:50:34 -856.120301* 0.0111
FIRE: 18 16:50:34 -856.120823* 0.0080
FIRE: 19 16:50:34 -856.121008* 0.0162
FIRE: 20 16:50:35 -856.121020* 0.0160
FIRE: 21 16:50:35 -856.121045* 0.0157
FIRE: 22 16:50:35 -856.121080* 0.0153
FIRE: 23 16:50:36 -856.121126* 0.0147
FIRE: 24 16:50:36 -856.121180* 0.0140
FIRE: 25 16:50:36 -856.121241* 0.0132
FIRE: 26 16:50:36 -856.121308* 0.0123
FIRE: 27 16:50:37 -856.121385* 0.0111
FIRE: 28 16:50:37 -856.121472* 0.0097
FIRE: 29 16:50:37 -856.121567* 0.0081
FIRE: 30 16:50:37 -856.121667* 0.0063
FIRE: 31 16:50:37 -856.121768* 0.0044
FIRE: 32 16:50:38 -856.121867* 0.0049
FIRE: 33 16:50:38 -856.121962* 0.0052
FIRE: 34 16:50:38 -856.122054* 0.0054
FIRE: 35 16:50:38 -856.122146* 0.0053
FIRE: 36 16:50:39 -856.122235* 0.0044
FIRE: 37 16:50:39 -856.122310* 0.0032
FIRE: 38 16:50:39 -856.122347* 0.0018
FIRE: 39 16:50:39 -856.122318* 0.0024
FIRE: 40 16:50:40 -856.122319* 0.0023
FIRE: 41 16:50:40 -856.122321* 0.0022
FIRE: 42 16:50:40 -856.122325* 0.0021
FIRE: 43 16:50:40 -856.122328* 0.0019
FIRE: 44 16:50:41 -856.122332* 0.0017
FIRE: 45 16:50:41 -856.122336* 0.0014
FIRE: 46 16:50:41 -856.122339* 0.0011
FIRE: 47 16:50:42 -856.122343* 0.0008
Relaxation Completed. Steps: 47
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.673750
Iterations: 516
Function evaluations: 896
Current VFE: 0.6737501623684921
Energy of Supercell: -860.1599720947294
Unrelaxed Cell Volume: 4251.510979262889
Current Relaxed Cell Volume: 4243.299436566055
Current Relaxation Volume: 8.21154269683393
Current Cell:
[[ 1.61895423e+01 0.00000000e+00 0.00000000e+00]
[ 9.80503246e-07 1.61895424e+01 0.00000000e+00]
[ 1.63140460e-05 -2.26477121e-05 1.61895410e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:54:30 -856.126222* 0.0012
FIRE: 1 16:54:30 -856.126223* 0.0012
FIRE: 2 16:54:30 -856.126224* 0.0011
FIRE: 3 16:54:30 -856.126226* 0.0009
Relaxation Completed. Steps: 3
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.673746
Iterations: 219
Function evaluations: 434
Current VFE: 0.6737463792580911
Energy of Supercell: -860.1599720947294
Unrelaxed Cell Volume: 4251.510979262889
Current Relaxed Cell Volume: 4243.297146453632
Current Relaxation Volume: 8.213832809256928
Current Cell:
[[ 1.61895388e+01 0.00000000e+00 0.00000000e+00]
[ 2.69102697e-06 1.61895390e+01 0.00000000e+00]
[ 7.40402948e-07 -1.17434589e-07 1.61895391e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:55:37 -856.126226* 0.0009
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.673746
Iterations: 121
Function evaluations: 280
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:56:07 -856.126226* 0.0009
FIRE: 1 16:56:07 -856.126226* 0.0009
FIRE: 2 16:56:07 -856.126227* 0.0008
FIRE: 3 16:56:07 -856.126228* 0.0007
FIRE: 4 16:56:07 -856.126229* 0.0006
FIRE: 5 16:56:07 -856.126231* 0.0005
FIRE: 6 16:56:07 -856.126232* 0.0004
FIRE: 7 16:56:08 -856.126233* 0.0003
FIRE: 8 16:56:08 -856.126233* 0.0005
FIRE: 9 16:56:08 -856.126234* 0.0005
FIRE: 10 16:56:08 -856.126234* 0.0005
FIRE: 11 16:56:08 -856.126235* 0.0003
FIRE: 12 16:56:08 -856.126235* 0.0003
FIRE: 13 16:56:08 -856.126235* 0.0003
FIRE: 14 16:56:08 -856.126235* 0.0003
FIRE: 15 16:56:08 -856.126235* 0.0002
FIRE: 16 16:56:08 -856.126235* 0.0002
FIRE: 17 16:56:09 -856.126235* 0.0002
FIRE: 18 16:56:09 -856.126235* 0.0001
FIRE: 19 16:56:09 -856.126235* 0.0001
FIRE: 20 16:56:09 -856.126235* 0.0000
Optimization terminated successfully.
Current function value: 0.673737
Iterations: 181
Function evaluations: 431
---------------
Calculation Completed.
Number Of Atoms in Supercell: 256
Vacancy Formation Energy (relaxed): 0.673737309280682
Vacancy Formation Energy (unrelaxed): 0.769168048799088
Unrelaxed Cell Volume: 4251.510979262889
Relaxed Cell Volume: 4243.297146453632
Relaxation Volume: 8.213832809256928
Relaxed Cell Vector:
[16.189536790010482, 2.752330102401444e-06, 16.189536923798332, 7.615578016292137e-07, -1.20013076458183e-07, 16.18953641404537]
Unrelaxed Cell Vector:
[16.19997838139534, 0.0, 16.19997838139534, 0.0, 0.0, 16.19997838139534]
Relaxed Cell:
[[ 1.61895368e+01 0.00000000e+00 0.00000000e+00]
[ 2.75233010e-06 1.61895369e+01 0.00000000e+00]
[ 7.61557802e-07 -1.20013076e-07 1.61895364e+01]]
Unrelaxed Cell:
[[16.19997838 0. 0. ]
[ 0. 16.19997838 0. ]
[ 0. 0. 16.19997838]]
Supercell Size:
5
Unrelaxed Cell:
[[20.24997298 0. 0. ]
[ 0. 20.24997298 0. ]
[ 0. 0. 20.24997298]]
Unrelaxed Cell Vector:
[20.249972976744175, 0.0, 20.249972976744175, 0.0, 0.0, 20.249972976744175]
Unrelaxed Cell Energy:
-1679.9999454976867
Energy of Unrelaxed Cell With Vacancy:
-1679.9999454976867
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:57:17 -1675.870778* 0.2420
FIRE: 1 16:57:17 -1675.878302* 0.2299
FIRE: 2 16:57:18 -1675.891843* 0.2064
FIRE: 3 16:57:18 -1675.908724* 0.1727
FIRE: 4 16:57:18 -1675.925715* 0.1306
FIRE: 5 16:57:18 -1675.939786* 0.0824
FIRE: 6 16:57:18 -1675.948906* 0.0505
FIRE: 7 16:57:18 -1675.952803* 0.0466
FIRE: 8 16:57:19 -1675.952889* 0.0555
FIRE: 9 16:57:19 -1675.953186* 0.0543
FIRE: 10 16:57:19 -1675.953758* 0.0518
FIRE: 11 16:57:19 -1675.954560* 0.0481
FIRE: 12 16:57:19 -1675.955533* 0.0433
FIRE: 13 16:57:19 -1675.956604* 0.0375
FIRE: 14 16:57:20 -1675.957696* 0.0308
FIRE: 15 16:57:20 -1675.958732* 0.0235
FIRE: 16 16:57:20 -1675.959733* 0.0164
FIRE: 17 16:57:20 -1675.960583* 0.0114
FIRE: 18 16:57:20 -1675.961167* 0.0085
FIRE: 19 16:57:20 -1675.961435* 0.0162
FIRE: 20 16:57:21 -1675.961463* 0.0248
FIRE: 21 16:57:21 -1675.961490* 0.0245
FIRE: 22 16:57:21 -1675.961542* 0.0239
FIRE: 23 16:57:21 -1675.961617* 0.0231
FIRE: 24 16:57:21 -1675.961712* 0.0219
FIRE: 25 16:57:21 -1675.961822* 0.0205
FIRE: 26 16:57:22 -1675.961943* 0.0189
FIRE: 27 16:57:22 -1675.962069* 0.0170
FIRE: 28 16:57:22 -1675.962208* 0.0148
FIRE: 29 16:57:22 -1675.962354* 0.0121
FIRE: 30 16:57:22 -1675.962499* 0.0090
FIRE: 31 16:57:23 -1675.962631* 0.0055
FIRE: 32 16:57:23 -1675.962744* 0.0049
FIRE: 33 16:57:23 -1675.962837* 0.0060
FIRE: 34 16:57:23 -1675.962920* 0.0070
FIRE: 35 16:57:23 -1675.963011* 0.0074
FIRE: 36 16:57:23 -1675.963128* 0.0082
FIRE: 37 16:57:24 -1675.963269* 0.0078
FIRE: 38 16:57:24 -1675.963408* 0.0058
FIRE: 39 16:57:24 -1675.963492* 0.0022
FIRE: 40 16:57:24 -1675.963480* 0.0035
FIRE: 41 16:57:24 -1675.963484* 0.0034
FIRE: 42 16:57:24 -1675.963490* 0.0031
FIRE: 43 16:57:25 -1675.963499* 0.0028
FIRE: 44 16:57:25 -1675.963509* 0.0023
FIRE: 45 16:57:25 -1675.963517* 0.0018
FIRE: 46 16:57:25 -1675.963525* 0.0013
FIRE: 47 16:57:25 -1675.963529* 0.0008
Relaxation Completed. Steps: 47
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.674430
Iterations: 290
Function evaluations: 568
Current VFE: 0.6744295347839397
Energy of Supercell: -1679.9999454976867
Unrelaxed Cell Volume: 8303.732381372836
Current Relaxed Cell Volume: 8295.529152134426
Current Relaxation Volume: 8.203229238410131
Current Cell:
[[2.02433020e+01 0.00000000e+00 0.00000000e+00]
[1.89055511e-05 2.02433026e+01 0.00000000e+00]
[3.82503189e-05 4.61606566e-05 2.02433029e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:58:45 -1675.965516* 0.0010
FIRE: 1 16:58:45 -1675.965517* 0.0010
Relaxation Completed. Steps: 1
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.674429
Iterations: 236
Function evaluations: 470
Current VFE: 0.6744289547093558
Energy of Supercell: -1679.9999454976867
Unrelaxed Cell Volume: 8303.732381372836
Current Relaxed Cell Volume: 8295.529345583001
Current Relaxation Volume: 8.203035789834757
Current Cell:
[[ 2.02433004e+01 0.00000000e+00 0.00000000e+00]
[ 1.56785980e-05 2.02433035e+01 0.00000000e+00]
[-2.08950740e-06 1.42895045e-06 2.02433040e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:59:20 -1675.965517* 0.0010
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.674429
Iterations: 173
Function evaluations: 366
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:59:49 -1675.965517* 0.0010
FIRE: 1 16:59:49 -1675.965517* 0.0009
FIRE: 2 16:59:49 -1675.965518* 0.0009
FIRE: 3 16:59:50 -1675.965520* 0.0008
FIRE: 4 16:59:50 -1675.965521* 0.0007
FIRE: 5 16:59:50 -1675.965523* 0.0005
FIRE: 6 16:59:50 -1675.965524* 0.0004
FIRE: 7 16:59:50 -1675.965526* 0.0004
FIRE: 8 16:59:50 -1675.965527* 0.0004
FIRE: 9 16:59:50 -1675.965528* 0.0004
FIRE: 10 16:59:50 -1675.965528* 0.0003
FIRE: 11 16:59:50 -1675.965528* 0.0003
FIRE: 12 16:59:50 -1675.965528* 0.0002
FIRE: 13 16:59:50 -1675.965528* 0.0002
FIRE: 14 16:59:50 -1675.965528* 0.0002
FIRE: 15 16:59:50 -1675.965528* 0.0002
FIRE: 16 16:59:51 -1675.965528* 0.0001
FIRE: 17 16:59:51 -1675.965528* 0.0001
FIRE: 18 16:59:51 -1675.965528* 0.0001
FIRE: 19 16:59:51 -1675.965528* 0.0000
FIRE: 20 16:59:51 -1675.965528* 0.0000
Optimization terminated successfully.
Current function value: 0.674417
Iterations: 214
Function evaluations: 490
---------------
Calculation Completed.
Number Of Atoms in Supercell: 500
Vacancy Formation Energy (relaxed): 0.6744172449834878
Vacancy Formation Energy (unrelaxed): 0.7691680487992016
Unrelaxed Cell Volume: 8303.732381372836
Relaxed Cell Volume: 8295.529345583001
Relaxation Volume: 8.203035789834757
Relaxed Cell Vector:
[20.24330318260007, 1.2945141203834156e-06, 20.243302797273664, -2.6238221313083726e-06, 1.5707302636557664e-06, 20.24330307830419]
Unrelaxed Cell Vector:
[20.249972976744175, 0.0, 20.249972976744175, 0.0, 0.0, 20.249972976744175]
Relaxed Cell:
[[ 2.02433032e+01 0.00000000e+00 0.00000000e+00]
[ 1.29451412e-06 2.02433028e+01 0.00000000e+00]
[-2.62382213e-06 1.57073026e-06 2.02433031e+01]]
Unrelaxed Cell:
[[20.24997298 0. 0. ]
[ 0. 20.24997298 0. ]
[ 0. 0. 20.24997298]]
Supercell Size:
6
Unrelaxed Cell:
[[24.29996757 0. 0. ]
[ 0. 24.29996757 0. ]
[ 0. 0. 24.29996757]]
Unrelaxed Cell Vector:
[24.29996757209301, 0.0, 24.29996757209301, 0.0, 0.0, 24.29996757209301]
Unrelaxed Cell Energy:
-2903.0399058217727
Energy of Unrelaxed Cell With Vacancy:
-2903.0399058217727
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 17:00:31 -2898.910738* 0.2420
FIRE: 1 17:00:31 -2898.918262* 0.2299
FIRE: 2 17:00:31 -2898.931803* 0.2064
FIRE: 3 17:00:31 -2898.948684* 0.1727
FIRE: 4 17:00:31 -2898.965675* 0.1306
FIRE: 5 17:00:31 -2898.979747* 0.0824
FIRE: 6 17:00:32 -2898.988868* 0.0505
FIRE: 7 17:00:32 -2898.992766* 0.0466
FIRE: 8 17:00:32 -2898.992857* 0.0555
FIRE: 9 17:00:32 -2898.993154* 0.0543
FIRE: 10 17:00:32 -2898.993726* 0.0518
FIRE: 11 17:00:32 -2898.994530* 0.0481
FIRE: 12 17:00:32 -2898.995504* 0.0433
FIRE: 13 17:00:32 -2898.996577* 0.0375
FIRE: 14 17:00:32 -2898.997672* 0.0308
FIRE: 15 17:00:32 -2898.998712* 0.0235
FIRE: 16 17:00:32 -2898.999717* 0.0164
FIRE: 17 17:00:32 -2899.000575* 0.0114
FIRE: 18 17:00:33 -2899.001171* 0.0085
FIRE: 19 17:00:33 -2899.001455* 0.0162
FIRE: 20 17:00:33 -2899.001507* 0.0248
FIRE: 21 17:00:33 -2899.001534* 0.0245
FIRE: 22 17:00:33 -2899.001588* 0.0239
FIRE: 23 17:00:33 -2899.001665* 0.0231
FIRE: 24 17:00:33 -2899.001763* 0.0219
FIRE: 25 17:00:33 -2899.001877* 0.0205
FIRE: 26 17:00:33 -2899.002002* 0.0189
FIRE: 27 17:00:33 -2899.002132* 0.0171
FIRE: 28 17:00:33 -2899.002278* 0.0148
FIRE: 29 17:00:33 -2899.002432* 0.0122
FIRE: 30 17:00:34 -2899.002588* 0.0091
FIRE: 31 17:00:34 -2899.002734* 0.0056
FIRE: 32 17:00:34 -2899.002864* 0.0049
FIRE: 33 17:00:34 -2899.002978* 0.0061
FIRE: 34 17:00:34 -2899.003087* 0.0071
FIRE: 35 17:00:34 -2899.003209* 0.0075
FIRE: 36 17:00:34 -2899.003362* 0.0080
FIRE: 37 17:00:34 -2899.003545* 0.0076
FIRE: 38 17:00:34 -2899.003730* 0.0055
FIRE: 39 17:00:34 -2899.003863* 0.0019
FIRE: 40 17:00:34 -2899.003900* 0.0034
FIRE: 41 17:00:34 -2899.003904* 0.0032
FIRE: 42 17:00:34 -2899.003912* 0.0030
FIRE: 43 17:00:35 -2899.003922* 0.0026
FIRE: 44 17:00:35 -2899.003934* 0.0021
FIRE: 45 17:00:35 -2899.003946* 0.0016
FIRE: 46 17:00:35 -2899.003956* 0.0011
FIRE: 47 17:00:35 -2899.003965* 0.0006
Relaxation Completed. Steps: 47
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.674793
Iterations: 250
Function evaluations: 490
Current VFE: 0.6747926009056755
Energy of Supercell: -2903.0399058217727
Unrelaxed Cell Volume: 14348.849555012273
Current Relaxed Cell Volume: 14340.653084876009
Current Relaxation Volume: 8.196470136264907
Current Cell:
[[ 2.42953432e+01 0.00000000e+00 0.00000000e+00]
[ 8.04414070e-05 2.42953362e+01 0.00000000e+00]
[-1.46769538e-05 6.49678001e-05 2.42953398e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 17:01:14 -2899.005113* 0.0007
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.674793
Iterations: 224
Function evaluations: 448
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 17:01:51 -2899.005113* 0.0007
FIRE: 1 17:01:51 -2899.005115* 0.0007
FIRE: 2 17:01:51 -2899.005117* 0.0006
FIRE: 3 17:01:51 -2899.005121* 0.0006
FIRE: 4 17:01:51 -2899.005125* 0.0005
FIRE: 5 17:01:51 -2899.005130* 0.0005
FIRE: 6 17:01:51 -2899.005136* 0.0005
FIRE: 7 17:01:51 -2899.005142* 0.0004
FIRE: 8 17:01:51 -2899.005148* 0.0004
FIRE: 9 17:01:51 -2899.005154* 0.0004
FIRE: 10 17:01:51 -2899.005161* 0.0003
FIRE: 11 17:01:51 -2899.005166* 0.0003
FIRE: 12 17:01:52 -2899.005170* 0.0003
FIRE: 13 17:01:52 -2899.005172* 0.0003
FIRE: 14 17:01:52 -2899.005172* 0.0004
FIRE: 15 17:01:52 -2899.005172* 0.0003
FIRE: 16 17:01:52 -2899.005173* 0.0003
FIRE: 17 17:01:52 -2899.005173* 0.0003
FIRE: 18 17:01:52 -2899.005173* 0.0002
FIRE: 19 17:01:52 -2899.005173* 0.0002
FIRE: 20 17:01:52 -2899.005174* 0.0002
Optimization terminated successfully.
Current function value: 0.674732
Iterations: 262
Function evaluations: 554
---------------
Calculation Completed.
Number Of Atoms in Supercell: 864
Vacancy Formation Energy (relaxed): 0.6747321257089425
Vacancy Formation Energy (unrelaxed): 0.7691680488023849
Unrelaxed Cell Volume: 14348.849555012273
Relaxed Cell Volume: 14340.653084876009
Relaxation Volume: 8.196470136264907
Relaxed Cell Vector:
[24.295339921762704, 2.6839358483973112e-06, 24.295338520601298, -2.5652352988790457e-05, 2.0105600847661255e-06, 24.295340976513202]
Unrelaxed Cell Vector:
[24.29996757209301, 0.0, 24.29996757209301, 0.0, 0.0, 24.29996757209301]
Relaxed Cell:
[[ 2.42953399e+01 0.00000000e+00 0.00000000e+00]
[ 2.68393585e-06 2.42953385e+01 0.00000000e+00]
[-2.56523530e-05 2.01056008e-06 2.42953410e+01]]
Unrelaxed Cell:
[[24.29996757 0. 0. ]
[ 0. 24.29996757 0. ]
[ 0. 0. 24.29996757]]
[Calculation Results Summary]
Sizes: [4, 5, 6]
Unrelaxed Formation Energy By Size:
[0.769168048799088, 0.7691680487992016, 0.7691680488023849]
Formation Energy By Size:
[0.673737309280682, 0.6744172449834878, 0.6747321257089425]
Relaxation Volume By Size:
[8.213832809256928, 8.203035789834757, 8.196470136264907]
[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: [0.76916805 0.76916805]
Fitting Results: (array([ 7.69168049e-01, -1.49287503e-11]), 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: [0.67373731 0.67441724]
Fitting Results: (array([ 0.67513062, -0.0891719 ]), 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: [8.21383281 8.20303579]
Fitting Results: (array([8.19170777, 1.41600255]), 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: [0.76916805 0.76916805]
Fitting Results: (array([ 7.69168049e-01, -9.44514136e-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: [0.67441724 0.67473213]
Fitting Results: (array([ 0.67516465, -0.09342615]), 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: [8.20303579 8.19647014]
Fitting Results: (array([8.18745138, 1.94805106]), 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: [0.76916805 0.76916805 0.76916805]
Fitting Results: (array([ 7.69168049e-01, -2.51275655e-10]), array([2.99749225e-24]), 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: [0.67373731 0.67441724 0.67473213]
Fitting Results: (array([ 0.67514559, -0.09025374]), array([6.27796569e-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: [8.21383281 8.20303579 8.19647014]
Fitting Results: (array([8.18983576, 1.55130139]), array([9.81916596e-07]), 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: [0.76916805 0.76916805 0.76916805]
Fitting Results: (array([ 7.69168049e-01, -4.97617665e-09, 1.64031964e-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: [0.67373731 0.67441724 0.67473213]
Fitting Results: (array([ 0.67519215, -0.1118771 , 0.0750687 ]), 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: [8.21383281 8.20303579 8.19647014]
Fitting Results: (array([ 8.18401245, 4.25557717, -9.38829549]), 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: [0.76916805 0.76916805 0.76916805]
Fitting Results: (array([ 7.69168049e-01, -2.74510396e-09, 3.17074801e-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: [0.67373731 0.67441724 0.67473213]
Fitting Results: (array([ 0.67518414, -0.10166667, 0.14510827]), 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: [8.21383281 8.20303579 8.19647014]
Fitting Results: (array([ 8.18501397, 2.97863277, -18.14763327]), 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: [0.76916805 0.76916805 0.76916805]
Fitting Results: (array([ 7.69168049e-01, -2.01223545e-09, 8.45440609e-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: [0.67373731 0.67441724 0.67473213]
Fitting Results: (array([ 0.67517898, -0.09831272, 0.38691319]), 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: [8.21383281 8.20303579 8.19647014]
Fitting Results: (array([ 8.18565922, 2.55917878, -48.38841204]), 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:
[[0.7691680487993205, 0.7691680488067576], [0.7691680488025914], [0.7691680488127666], [0.7691680488110167], [0.7691680488098888]]
Formation Energy Fits By Size:
[[0.6751306201470869, 0.6751646541779739], [0.6751455886887556], [0.6751921518718029], [0.6751841436891536], [0.6751789842962416]]
Relaxation Volume Fits By Size:
[[8.191707769457393, 8.187451381361269], [8.189835763088626], [8.184012445283598], [8.185013970298753], [8.185659217952365]]
[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" 0.7691680488067576
"source-unit" "eV"
"source-std-uncert-value" 6.047519673302334e-05
}
"host-cauchy-stress" {
"source-value" [
0
0
0
0
0
0
]
"source-unit" "GPa"
}
"host-removed-atom" {
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}
"host-short-name" {
"source-value" [
"fcc"
]
}
"host-a" {
"source-value" 4.049994595348835
"source-unit" "angstrom"
}
"host-b" {
"source-value" 4.049994595348835
"source-unit" "angstrom"
}
"host-c" {
"source-value" 4.049994595348835
"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" 3.35999989099577
"source-unit" "eV"
}
"reservoir-short-name" {
"source-value" [
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]
}
"reservoir-cauchy-stress" {
"source-value" [
0.0
0.0
0.0
0.0
0.0
0.0
]
"source-unit" "GPa"
}
"reservoir-a" {
"source-value" 4.049994595348835
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 4.049994595348835
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 4.049994595348835
"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"
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"reservoir-wyckoff-multiplicity-and-letter" {
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"reservoir-wyckoff-coordinates" {
"source-value" [
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]
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"reservoir-wyckoff-species" {
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}
{
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"instance-id" 2
"relaxed-formation-potential-energy" {
"source-value" 0.6751646541779739
"source-unit" "eV"
"source-std-uncert-value" 6.643321899331172e-05
}
"host-cauchy-stress" {
"source-value" [
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0
0
0
0
0
]
"source-unit" "GPa"
}
"host-removed-atom" {
"source-value" 1
}
"host-short-name" {
"source-value" [
"fcc"
]
}
"host-a" {
"source-value" 4.049994595348835
"source-unit" "angstrom"
}
"host-b" {
"source-value" 4.049994595348835
"source-unit" "angstrom"
}
"host-c" {
"source-value" 4.049994595348835
"source-unit" "angstrom"
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"host-alpha" {
"source-value" 90.0
"source-unit" "degree"
}
"host-beta" {
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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" {
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"host-wyckoff-species" {
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"reservoir-cohesive-potential-energy" {
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"source-unit" "eV"
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"reservoir-short-name" {
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"reservoir-cauchy-stress" {
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"source-unit" "GPa"
}
"reservoir-a" {
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"reservoir-b" {
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"source-unit" "angstrom"
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"reservoir-c" {
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"source-unit" "angstrom"
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"reservoir-alpha" {
"source-value" 90.0
"source-unit" "degree"
}
"reservoir-beta" {
"source-value" 90.0
"source-unit" "degree"
}
"reservoir-gamma" {
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"source-unit" "degree"
}
"reservoir-space-group" {
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"reservoir-wyckoff-multiplicity-and-letter" {
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"reservoir-wyckoff-coordinates" {
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]
}
"reservoir-wyckoff-species" {
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}
}
{
"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt"
"instance-id" 3
"relaxation-volume" {
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"source-unit" "angstrom^3"
"source-std-uncert-value" 0.003440534839891982
}
"host-cauchy-stress" {
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0
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0
0
]
"source-unit" "GPa"
}
"host-removed-atom" {
"source-value" 1
}
"host-short-name" {
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}
"host-a" {
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"source-unit" "angstrom"
}
"host-b" {
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"source-unit" "angstrom"
}
"host-c" {
"source-value" 4.049994595348835
"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" [
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]
}
"host-wyckoff-coordinates" {
"source-value" [
[
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]
]
}
"host-wyckoff-species" {
"source-value" [
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]
}
}
]