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: Co hcp Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 [2.4837209157161677, 4.052235041459857]
CELL_SIZE_MIN: 5
CELL_SIZE_MAX: 7
Smallest System Size: 250
Largest System Size: 686
[Calculation]
Supercell Size:
5
Unrelaxed Cell:
[[12.41860458 0. 0. ]
[-6.20930229 10.75482704 0. ]
[ 0. 0. 20.26117521]]
Unrelaxed Cell Vector:
[12.418604578580839, -6.209302289290419, 10.754827044604749, 0.0, 0.0, 20.26117520729929]
Unrelaxed Cell Energy:
-458.9590615574208
Energy of Unrelaxed Cell With Vacancy:
-458.9590615574208
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:24:53 -455.287389* 0.2245
FIRE: 1 15:24:55 -455.293447* 0.1870
FIRE: 2 15:24:56 -455.301612* 0.1192
FIRE: 3 15:24:56 -455.306966* 0.0408
FIRE: 4 15:24:57 -455.307479* 0.0541
FIRE: 5 15:24:57 -455.307707* 0.0507
FIRE: 6 15:24:57 -455.308112* 0.0441
FIRE: 7 15:24:58 -455.308605* 0.0350
FIRE: 8 15:24:58 -455.309082* 0.0281
FIRE: 9 15:24:59 -455.309443* 0.0200
FIRE: 10 15:25:00 -455.309626* 0.0112
FIRE: 11 15:25:00 -455.309635* 0.0158
FIRE: 12 15:25:01 -455.309639* 0.0156
FIRE: 13 15:25:02 -455.309647* 0.0153
FIRE: 14 15:25:03 -455.309658* 0.0147
FIRE: 15 15:25:04 -455.309672* 0.0140
FIRE: 16 15:25:05 -455.309688* 0.0132
FIRE: 17 15:25:07 -455.309706* 0.0122
FIRE: 18 15:25:09 -455.309724* 0.0111
FIRE: 19 15:25:11 -455.309743* 0.0097
FIRE: 20 15:25:11 -455.309764* 0.0081
FIRE: 21 15:25:12 -455.309783* 0.0062
FIRE: 22 15:25:14 -455.309800* 0.0041
FIRE: 23 15:25:16 -455.309813* 0.0047
FIRE: 24 15:25:17 -455.309823* 0.0053
FIRE: 25 15:25:18 -455.309832* 0.0054
FIRE: 26 15:25:20 -455.309842* 0.0056
FIRE: 27 15:25:21 -455.309854* 0.0057
FIRE: 28 15:25:22 -455.309866* 0.0049
FIRE: 29 15:25:24 -455.309875* 0.0037
FIRE: 30 15:25:26 -455.309875* 0.0030
FIRE: 31 15:25:29 -455.309876* 0.0029
FIRE: 32 15:25:29 -455.309877* 0.0028
FIRE: 33 15:25:30 -455.309878* 0.0027
FIRE: 34 15:25:33 -455.309880* 0.0025
FIRE: 35 15:25:36 -455.309882* 0.0024
FIRE: 36 15:25:38 -455.309884* 0.0022
FIRE: 37 15:25:41 -455.309886* 0.0019
FIRE: 38 15:25:41 -455.309887* 0.0016
FIRE: 39 15:25:43 -455.309889* 0.0013
FIRE: 40 15:25:46 -455.309890* 0.0010
Relaxation Completed. Steps: 40
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.813296
Iterations: 305
Function evaluations: 574
Current VFE: 1.813295892752933
Energy of Supercell: -458.9590615574208
Unrelaxed Cell Volume: 2706.081433719268
Current Relaxed Cell Volume: 2705.688550808503
Current Relaxation Volume: 0.3928829107649108
Current Cell:
[[ 1.24180421e+01 0.00000000e+00 0.00000000e+00]
[-6.20902099e+00 1.07543399e+01 0.00000000e+00]
[-3.96985560e-07 4.62496892e-07 2.02600689e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:31:53 -455.309929* 0.0009
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.813296
Iterations: 170
Function evaluations: 353
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:34:09 -455.309929* 0.0009
FIRE: 1 15:34:09 -455.309930* 0.0008
FIRE: 2 15:34:09 -455.309930* 0.0006
FIRE: 3 15:34:10 -455.309931* 0.0004
FIRE: 4 15:34:10 -455.309931* 0.0004
FIRE: 5 15:34:10 -455.309931* 0.0004
FIRE: 6 15:34:11 -455.309932* 0.0003
FIRE: 7 15:34:11 -455.309932* 0.0003
FIRE: 8 15:34:11 -455.309932* 0.0003
FIRE: 9 15:34:12 -455.309932* 0.0003
FIRE: 10 15:34:12 -455.309932* 0.0003
FIRE: 11 15:34:12 -455.309932* 0.0003
FIRE: 12 15:34:13 -455.309932* 0.0002
FIRE: 13 15:34:13 -455.309932* 0.0002
FIRE: 14 15:34:14 -455.309932* 0.0001
FIRE: 15 15:34:14 -455.309932* 0.0001
FIRE: 16 15:34:14 -455.309932* 0.0001
FIRE: 17 15:34:15 -455.309932* 0.0001
FIRE: 18 15:34:15 -455.309932* 0.0001
FIRE: 19 15:34:15 -455.309932* 0.0001
FIRE: 20 15:34:16 -455.309932* 0.0001
Optimization terminated successfully.
Current function value: 1.813293
Iterations: 211
Function evaluations: 467
---------------
Calculation Completed.
Number Of Atoms in Supercell: 250
Vacancy Formation Energy (relaxed): 1.8132934475606248
Vacancy Formation Energy (unrelaxed): 1.8358362462297464
Unrelaxed Cell Volume: 2706.081433719268
Relaxed Cell Volume: 2705.688550808503
Relaxation Volume: 0.3928829107649108
Relaxed Cell Vector:
[12.418045020260823, -6.209022920274354, 10.75434228557862, -4.076458340076287e-07, 4.611575911226451e-07, 20.260062100666538]
Unrelaxed Cell Vector:
[12.418604578580839, -6.209302289290419, 10.754827044604749, 0.0, 0.0, 20.26117520729929]
Relaxed Cell:
[[ 1.24180450e+01 0.00000000e+00 0.00000000e+00]
[-6.20902292e+00 1.07543423e+01 0.00000000e+00]
[-4.07645834e-07 4.61157591e-07 2.02600621e+01]]
Unrelaxed Cell:
[[12.41860458 0. 0. ]
[-6.20930229 10.75482704 0. ]
[ 0. 0. 20.26117521]]
Supercell Size:
6
Unrelaxed Cell:
[[14.90232549 0. 0. ]
[-7.45116275 12.90579245 0. ]
[ 0. 0. 24.31341025]]
Unrelaxed Cell Vector:
[14.902325494297006, -7.451162747148503, 12.905792453525699, 0.0, 0.0, 24.313410248759144]
Unrelaxed Cell Energy:
-793.0812583712298
Energy of Unrelaxed Cell With Vacancy:
-793.0812583712298
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:37:14 -789.409586* 0.2245
FIRE: 1 15:37:14 -789.415644* 0.1870
FIRE: 2 15:37:15 -789.423812* 0.1193
FIRE: 3 15:37:15 -789.429173* 0.0407
FIRE: 4 15:37:15 -789.429715* 0.0542
FIRE: 5 15:37:16 -789.429947* 0.0508
FIRE: 6 15:37:16 -789.430361* 0.0441
FIRE: 7 15:37:16 -789.430867* 0.0347
FIRE: 8 15:37:17 -789.431361* 0.0276
FIRE: 9 15:37:17 -789.431744* 0.0200
FIRE: 10 15:37:17 -789.431955* 0.0118
FIRE: 11 15:37:18 -789.431995* 0.0156
FIRE: 12 15:37:18 -789.432000* 0.0154
FIRE: 13 15:37:18 -789.432009* 0.0150
FIRE: 14 15:37:19 -789.432021* 0.0145
FIRE: 15 15:37:19 -789.432037* 0.0138
FIRE: 16 15:37:19 -789.432056* 0.0130
FIRE: 17 15:37:20 -789.432077* 0.0120
FIRE: 18 15:37:20 -789.432098* 0.0109
FIRE: 19 15:37:20 -789.432122* 0.0096
FIRE: 20 15:37:21 -789.432147* 0.0080
FIRE: 21 15:37:21 -789.432172* 0.0063
FIRE: 22 15:37:21 -789.432196* 0.0064
FIRE: 23 15:37:22 -789.432217* 0.0065
FIRE: 24 15:37:22 -789.432236* 0.0064
FIRE: 25 15:37:23 -789.432253* 0.0059
FIRE: 26 15:37:23 -789.432271* 0.0049
FIRE: 27 15:37:23 -789.432288* 0.0045
FIRE: 28 15:37:24 -789.432303* 0.0036
FIRE: 29 15:37:24 -789.432310* 0.0025
FIRE: 30 15:37:24 -789.432310* 0.0025
FIRE: 31 15:37:25 -789.432310* 0.0024
FIRE: 32 15:37:25 -789.432311* 0.0022
FIRE: 33 15:37:25 -789.432312* 0.0021
FIRE: 34 15:37:26 -789.432314* 0.0019
FIRE: 35 15:37:26 -789.432315* 0.0017
FIRE: 36 15:37:26 -789.432316* 0.0014
FIRE: 37 15:37:27 -789.432318* 0.0011
FIRE: 38 15:37:27 -789.432319* 0.0011
FIRE: 39 15:37:28 -789.432321* 0.0010
FIRE: 40 15:37:28 -789.432323* 0.0009
Relaxation Completed. Steps: 40
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.813077
Iterations: 277
Function evaluations: 529
Current VFE: 1.8130766045212567
Energy of Supercell: -793.0812583712298
Unrelaxed Cell Volume: 4676.108717466899
Current Relaxed Cell Volume: 4675.713554321106
Current Relaxation Volume: 0.3951631457930489
Current Cell:
[[ 1.49019246e+01 0.00000000e+00 0.00000000e+00]
[-7.45096242e+00 1.29054455e+01 0.00000000e+00]
[ 3.58225360e-06 -1.37882142e-06 2.43126632e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:40:47 -789.432346* 0.0009
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.813077
Iterations: 145
Function evaluations: 326
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:42:39 -789.432346* 0.0009
FIRE: 1 15:42:39 -789.432346* 0.0008
FIRE: 2 15:42:40 -789.432347* 0.0006
FIRE: 3 15:42:40 -789.432348* 0.0006
FIRE: 4 15:42:40 -789.432349* 0.0006
FIRE: 5 15:42:41 -789.432350* 0.0005
FIRE: 6 15:42:41 -789.432351* 0.0004
FIRE: 7 15:42:41 -789.432352* 0.0004
FIRE: 8 15:42:41 -789.432353* 0.0003
FIRE: 9 15:42:42 -789.432353* 0.0005
FIRE: 10 15:42:42 -789.432353* 0.0003
FIRE: 11 15:42:42 -789.432353* 0.0003
FIRE: 12 15:42:42 -789.432353* 0.0003
FIRE: 13 15:42:43 -789.432354* 0.0002
FIRE: 14 15:42:43 -789.432354* 0.0002
FIRE: 15 15:42:43 -789.432354* 0.0001
FIRE: 16 15:42:43 -789.432354* 0.0001
FIRE: 17 15:42:44 -789.432354* 0.0001
FIRE: 18 15:42:44 -789.432354* 0.0001
FIRE: 19 15:42:44 -789.432354* 0.0001
FIRE: 20 15:42:45 -789.432354* 0.0001
Optimization terminated successfully.
Current function value: 1.813068
Iterations: 217
Function evaluations: 483
---------------
Calculation Completed.
Number Of Atoms in Supercell: 432
Vacancy Formation Energy (relaxed): 1.8130684629411462
Vacancy Formation Energy (unrelaxed): 1.8358362462300875
Unrelaxed Cell Volume: 4676.108717466899
Relaxed Cell Volume: 4675.713554321106
Relaxation Volume: 0.3951631457930489
Relaxed Cell Vector:
[14.901926889211072, -7.45096337023589, 12.905446838337784, 3.5890057963655092e-06, -1.4107093650339034e-06, 24.312653821755887]
Unrelaxed Cell Vector:
[14.902325494297006, -7.451162747148503, 12.905792453525699, 0.0, 0.0, 24.313410248759144]
Relaxed Cell:
[[ 1.49019269e+01 0.00000000e+00 0.00000000e+00]
[-7.45096337e+00 1.29054468e+01 0.00000000e+00]
[ 3.58900580e-06 -1.41070937e-06 2.43126538e+01]]
Unrelaxed Cell:
[[14.90232549 0. 0. ]
[-7.45116275 12.90579245 0. ]
[ 0. 0. 24.31341025]]
Supercell Size:
7
Unrelaxed Cell:
[[17.38604641 0. 0. ]
[-8.69302321 15.05675786 0. ]
[ 0. 0. 28.36564529]]
Unrelaxed Cell Vector:
[17.386046410013172, -8.693023205006586, 15.056757862446648, 0.0, 0.0, 28.365645290219]
Unrelaxed Cell Energy:
-1259.3836649138773
Energy of Unrelaxed Cell With Vacancy:
-1259.3836649138773
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:45:15 -1255.711992* 0.2245
FIRE: 1 15:45:15 -1255.718050* 0.1870
FIRE: 2 15:45:15 -1255.726218* 0.1193
FIRE: 3 15:45:16 -1255.731580* 0.0407
FIRE: 4 15:45:16 -1255.732126* 0.0542
FIRE: 5 15:45:16 -1255.732358* 0.0508
FIRE: 6 15:45:17 -1255.732773* 0.0441
FIRE: 7 15:45:17 -1255.733282* 0.0347
FIRE: 8 15:45:17 -1255.733779* 0.0274
FIRE: 9 15:45:17 -1255.734167* 0.0198
FIRE: 10 15:45:18 -1255.734384* 0.0117
FIRE: 11 15:45:18 -1255.734434* 0.0155
FIRE: 12 15:45:18 -1255.734438* 0.0153
FIRE: 13 15:45:19 -1255.734448* 0.0150
FIRE: 14 15:45:19 -1255.734461* 0.0145
FIRE: 15 15:45:19 -1255.734479* 0.0138
FIRE: 16 15:45:19 -1255.734499* 0.0130
FIRE: 17 15:45:20 -1255.734521* 0.0120
FIRE: 18 15:45:20 -1255.734544* 0.0109
FIRE: 19 15:45:20 -1255.734570* 0.0096
FIRE: 20 15:45:21 -1255.734598* 0.0080
FIRE: 21 15:45:21 -1255.734627* 0.0064
FIRE: 22 15:45:21 -1255.734655* 0.0067
FIRE: 23 15:45:22 -1255.734682* 0.0069
FIRE: 24 15:45:22 -1255.734707* 0.0070
FIRE: 25 15:45:23 -1255.734731* 0.0067
FIRE: 26 15:45:23 -1255.734756* 0.0060
FIRE: 27 15:45:23 -1255.734781* 0.0047
FIRE: 28 15:45:24 -1255.734803* 0.0031
FIRE: 29 15:45:24 -1255.734814* 0.0020
FIRE: 30 15:45:24 -1255.734810* 0.0029
FIRE: 31 15:45:25 -1255.734811* 0.0028
FIRE: 32 15:45:25 -1255.734812* 0.0027
FIRE: 33 15:45:25 -1255.734813* 0.0025
FIRE: 34 15:45:26 -1255.734815* 0.0022
FIRE: 35 15:45:26 -1255.734817* 0.0020
FIRE: 36 15:45:27 -1255.734819* 0.0016
FIRE: 37 15:45:27 -1255.734821* 0.0013
FIRE: 38 15:45:27 -1255.734823* 0.0011
FIRE: 39 15:45:28 -1255.734825* 0.0011
FIRE: 40 15:45:28 -1255.734827* 0.0012
FIRE: 41 15:45:28 -1255.734828* 0.0011
FIRE: 42 15:45:28 -1255.734830* 0.0009
Relaxation Completed. Steps: 42
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.812984
Iterations: 321
Function evaluations: 592
Current VFE: 1.8129842078067213
Energy of Supercell: -1259.3836649138773
Unrelaxed Cell Volume: 7425.487454125679
Current Relaxed Cell Volume: 7425.0905827417
Current Relaxation Volume: 0.3968713839785778
Current Cell:
[[ 1.73857489e+01 0.00000000e+00 0.00000000e+00]
[-8.69287466e+00 1.50565003e+01 0.00000000e+00]
[ 3.16732308e-08 4.26288584e-08 2.83650997e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:48:21 -1255.734844* 0.0008
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.812984
Iterations: 156
Function evaluations: 337
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:52 -1255.734844* 0.0008
FIRE: 1 15:49:53 -1255.734845* 0.0006
FIRE: 2 15:49:53 -1255.734845* 0.0004
FIRE: 3 15:49:53 -1255.734846* 0.0004
FIRE: 4 15:49:53 -1255.734846* 0.0005
FIRE: 5 15:49:54 -1255.734847* 0.0005
FIRE: 6 15:49:54 -1255.734848* 0.0004
FIRE: 7 15:49:54 -1255.734848* 0.0002
FIRE: 8 15:49:54 -1255.734849* 0.0003
FIRE: 9 15:49:55 -1255.734849* 0.0004
FIRE: 10 15:49:55 -1255.734850* 0.0003
FIRE: 11 15:49:55 -1255.734850* 0.0002
FIRE: 12 15:49:55 -1255.734850* 0.0002
FIRE: 13 15:49:55 -1255.734850* 0.0001
FIRE: 14 15:49:56 -1255.734850* 0.0001
FIRE: 15 15:49:56 -1255.734850* 0.0001
FIRE: 16 15:49:56 -1255.734850* 0.0001
FIRE: 17 15:49:56 -1255.734850* 0.0001
FIRE: 18 15:49:57 -1255.734850* 0.0001
FIRE: 19 15:49:57 -1255.734850* 0.0001
FIRE: 20 15:49:57 -1255.734850* 0.0000
Optimization terminated successfully.
Current function value: 1.812979
Iterations: 207
Function evaluations: 476
---------------
Calculation Completed.
Number Of Atoms in Supercell: 686
Vacancy Formation Energy (relaxed): 1.8129787405662228
Vacancy Formation Energy (unrelaxed): 1.8358362462336117
Unrelaxed Cell Volume: 7425.487454125679
Relaxed Cell Volume: 7425.0905827417
Relaxation Volume: 0.3968713839785778
Relaxed Cell Vector:
[17.385750073789232, -8.692875241101536, 15.056501496377377, 3.2561623982611615e-08, 4.270115655117526e-08, 28.36509577870889]
Unrelaxed Cell Vector:
[17.386046410013172, -8.693023205006586, 15.056757862446648, 0.0, 0.0, 28.365645290219]
Relaxed Cell:
[[ 1.73857501e+01 0.00000000e+00 0.00000000e+00]
[-8.69287524e+00 1.50565015e+01 0.00000000e+00]
[ 3.25616240e-08 4.27011566e-08 2.83650958e+01]]
Unrelaxed Cell:
[[17.38604641 0. 0. ]
[-8.69302321 15.05675786 0. ]
[ 0. 0. 28.36564529]]
[Calculation Results Summary]
Sizes: [5, 6, 7]
Unrelaxed Formation Energy By Size:
[1.8358362462297464, 1.8358362462300875, 1.8358362462336117]
Formation Energy By Size:
[1.8132934475606248, 1.8130684629411462, 1.8129787405662228]
Relaxation Volume By Size:
[0.3928829107649108, 0.3951631457930489, 0.3968713839785778]
[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: [1.83583625 1.83583625]
Fitting Results: (array([ 1.83583625e+00, -1.01089800e-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: [1.81329345 1.81306846]
Fitting Results: (array([1.81275942, 0.06675368]), 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: [0.39288291 0.39516315]
Fitting Results: (array([ 0.39829534, -0.67655325]), 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: [1.83583625 1.83583625]
Fitting Results: (array([ 1.83583625e+00, -2.05593006e-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: [1.81306846 1.81297874]
Fitting Results: (array([1.81282614, 0.05234135]), 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: [0.39516315 0.39687138]
Fitting Results: (array([ 0.39977673, -0.99653504]), 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: [1.83583625 1.83583625 1.83583625]
Fitting Results: (array([ 1.83583625e+00, -6.68540314e-10]), array([3.17689475e-24]), 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: [1.81329345 1.81306846 1.81297874]
Fitting Results: (array([1.81278933, 0.0625703 ]), array([1.72681217e-10]), 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: [0.39288291 0.39516315 0.39687138]
Fitting Results: (array([ 0.39895944, -0.76943244]), array([8.51191508e-08]), 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: [1.83583625 1.83583625 1.83583625]
Fitting Results: (array([ 1.83583625e+00, -1.25403582e-08, 5.06097241e-08]), 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: [1.81329345 1.81306846 1.81297874]
Fitting Results: (array([ 1.81289609, -0.02495596, 0.37312565]), 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: [0.39288291 0.39516315 0.39687138]
Fitting Results: (array([ 0.40132981, -2.71268591, 8.28411649]), 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: [1.83583625 1.83583625 1.83583625]
Fitting Results: (array([ 1.83583625e+00, -6.83866075e-09, 1.18642169e-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: [1.81329345 1.81306846 1.81297874]
Fitting Results: (array([1.8128769 , 0.01708042, 0.87470219]), 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: [0.39288291 0.39516315 0.39687138]
Fitting Results: (array([ 0.40090365, -1.77939638, 19.42009303]), 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: [1.83583625 1.83583625 1.83583625]
Fitting Results: (array([ 1.83583625e+00, -4.95681211e-09, 3.84468428e-07]), 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: [1.81329345 1.81306846 1.81297874]
Fitting Results: (array([1.8128644 , 0.03095455, 2.83453496]), 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: [0.39288291 0.39516315 0.39687138]
Fitting Results: (array([ 0.40062616, -1.47136362, 62.9321993 ]), 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:
[[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]]
Unrelaxed Formation Energy Fits By Size:
[[1.835836246230556, 1.8358362462396058], [1.8358362462346134], [1.8358362462490938], [1.8358362462464906], [1.835836246244796]]
Formation Energy Fits By Size:
[[1.8127594181341704, 1.8128261418813134], [1.8127893302279958], [1.8128960941968673], [1.8128768995031503], [1.8128644009106398]]
Relaxation Volume Fits By Size:
[[0.39829533676576623, 0.3997767339634144], [0.39895944353233237], [0.4013298116706261], [0.4009036520692954], [0.400626158962066]]
[Final Results]
[
{
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"instance-id" 1
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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-a" {
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"host-alpha" {
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"host-beta" {
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"host-space-group" {
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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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"reservoir-short-name" {
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"reservoir-a" {
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"reservoir-b" {
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"reservoir-alpha" {
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"reservoir-space-group" {
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{
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"instance-id" 2
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"host-cauchy-stress" {
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"host-removed-atom" {
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"host-short-name" {
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"host-a" {
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"host-b" {
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{
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"instance-id" 3
"relaxation-volume" {
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"host-removed-atom" {
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"host-gamma" {
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"host-space-group" {
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]