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: Zr hcp EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 [3.2202993794105628, 5.215205960921467]
CELL_SIZE_MIN: 5
CELL_SIZE_MAX: 7
Smallest System Size: 250
Largest System Size: 686
[Calculation]
Supercell Size:
5
Unrelaxed Cell:
[[16.1014969 0. 0. ]
[-8.05074845 13.94430535 0. ]
[ 0. 0. 26.0760298 ]]
Unrelaxed Cell Vector:
[16.101496897052815, -8.050748448526408, 13.944305351804047, 0.0, 0.0, 26.076029804607334]
Unrelaxed Cell Energy:
-1617.3164734062825
Energy of Unrelaxed Cell With Vacancy:
-1617.3164734062825
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:06 -1608.537121* 0.1720
FIRE: 1 15:49:06 -1608.540522* 0.1634
FIRE: 2 15:49:06 -1608.546659* 0.1467
FIRE: 3 15:49:06 -1608.554348* 0.1229
FIRE: 4 15:49:06 -1608.562154* 0.0933
FIRE: 5 15:49:06 -1608.568715* 0.0599
FIRE: 6 15:49:06 -1608.573067* 0.0266
FIRE: 7 15:49:06 -1608.574929* 0.0270
FIRE: 8 15:49:06 -1608.574714* 0.0382
FIRE: 9 15:49:06 -1608.574809* 0.0374
FIRE: 10 15:49:06 -1608.574991* 0.0358
FIRE: 11 15:49:06 -1608.575245* 0.0335
FIRE: 12 15:49:06 -1608.575551* 0.0305
FIRE: 13 15:49:06 -1608.575882* 0.0269
FIRE: 14 15:49:06 -1608.576213* 0.0227
FIRE: 15 15:49:06 -1608.576517* 0.0181
FIRE: 16 15:49:06 -1608.576796* 0.0127
FIRE: 17 15:49:06 -1608.577007* 0.0064
FIRE: 18 15:49:06 -1608.577109* 0.0057
FIRE: 19 15:49:06 -1608.577090* 0.0071
FIRE: 20 15:49:06 -1608.577094* 0.0070
FIRE: 21 15:49:06 -1608.577100* 0.0068
FIRE: 22 15:49:06 -1608.577110* 0.0066
FIRE: 23 15:49:06 -1608.577121* 0.0062
FIRE: 24 15:49:06 -1608.577135* 0.0058
FIRE: 25 15:49:06 -1608.577150* 0.0053
FIRE: 26 15:49:06 -1608.577166* 0.0048
FIRE: 27 15:49:06 -1608.577184* 0.0041
FIRE: 28 15:49:06 -1608.577202* 0.0033
FIRE: 29 15:49:06 -1608.577220* 0.0026
FIRE: 30 15:49:06 -1608.577236* 0.0020
FIRE: 31 15:49:06 -1608.577248* 0.0019
FIRE: 32 15:49:06 -1608.577255* 0.0018
FIRE: 33 15:49:06 -1608.577260* 0.0027
FIRE: 34 15:49:06 -1608.577263* 0.0033
FIRE: 35 15:49:06 -1608.577268* 0.0035
FIRE: 36 15:49:06 -1608.577277* 0.0032
FIRE: 37 15:49:06 -1608.577290* 0.0024
FIRE: 38 15:49:06 -1608.577300* 0.0015
FIRE: 39 15:49:06 -1608.577301* 0.0008
Relaxation Completed. Steps: 39
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.269843
Iterations: 298
Function evaluations: 551
Current VFE: 2.2698429161628155
Energy of Supercell: -1617.3164734062825
Unrelaxed Cell Volume: 5854.699453440558
Current Relaxed Cell Volume: 5853.6122922648365
Current Relaxation Volume: 1.0871611757211213
Current Cell:
[[ 1.61006664e+01 0.00000000e+00 0.00000000e+00]
[-8.05033237e+00 1.39435863e+01 0.00000000e+00]
[ 4.20773804e-05 9.99582775e-05 2.60738770e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:09 -1608.577365* 0.0009
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.269843
Iterations: 259
Function evaluations: 493
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:12 -1608.577365* 0.0009
FIRE: 1 15:49:12 -1608.577365* 0.0008
FIRE: 2 15:49:12 -1608.577366* 0.0007
FIRE: 3 15:49:12 -1608.577366* 0.0006
FIRE: 4 15:49:12 -1608.577367* 0.0006
FIRE: 5 15:49:12 -1608.577368* 0.0005
FIRE: 6 15:49:12 -1608.577368* 0.0004
FIRE: 7 15:49:12 -1608.577369* 0.0003
FIRE: 8 15:49:12 -1608.577369* 0.0004
FIRE: 9 15:49:12 -1608.577369* 0.0004
FIRE: 10 15:49:12 -1608.577369* 0.0003
FIRE: 11 15:49:12 -1608.577369* 0.0002
FIRE: 12 15:49:12 -1608.577369* 0.0002
FIRE: 13 15:49:12 -1608.577369* 0.0002
FIRE: 14 15:49:12 -1608.577369* 0.0002
FIRE: 15 15:49:12 -1608.577369* 0.0002
FIRE: 16 15:49:12 -1608.577370* 0.0002
FIRE: 17 15:49:12 -1608.577370* 0.0002
FIRE: 18 15:49:12 -1608.577370* 0.0001
FIRE: 19 15:49:12 -1608.577370* 0.0001
FIRE: 20 15:49:12 -1608.577370* 0.0001
Optimization terminated successfully.
Current function value: 2.269838
Iterations: 281
Function evaluations: 584
---------------
Calculation Completed.
Number Of Atoms in Supercell: 250
Vacancy Formation Energy (relaxed): 2.2698378036197937
Vacancy Formation Energy (unrelaxed): 2.3100869388795218
Unrelaxed Cell Volume: 5854.699453440558
Relaxed Cell Volume: 5853.6122922648365
Relaxation Volume: 1.0871611757211213
Relaxed Cell Vector:
[16.100660464779104, -8.050331216347514, 13.943582334798958, 4.5355423845724457e-05, 2.5421948211002643e-06, 26.073886640110526]
Unrelaxed Cell Vector:
[16.101496897052815, -8.050748448526408, 13.944305351804047, 0.0, 0.0, 26.076029804607334]
Relaxed Cell:
[[ 1.61006605e+01 0.00000000e+00 0.00000000e+00]
[-8.05033122e+00 1.39435823e+01 0.00000000e+00]
[ 4.53554238e-05 2.54219482e-06 2.60738866e+01]]
Unrelaxed Cell:
[[16.1014969 0. 0. ]
[-8.05074845 13.94430535 0. ]
[ 0. 0. 26.0760298 ]]
Supercell Size:
6
Unrelaxed Cell:
[[19.32179628 0. 0. ]
[-9.66089814 16.73316642 0. ]
[ 0. 0. 31.29123577]]
Unrelaxed Cell Vector:
[19.321796276463377, -9.660898138231689, 16.733166422164857, 0.0, 0.0, 31.291235765528803]
Unrelaxed Cell Energy:
-2794.7228660461956
Energy of Unrelaxed Cell With Vacancy:
-2794.7228660461956
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:15 -2785.943513* 0.1720
FIRE: 1 15:49:15 -2785.946915* 0.1634
FIRE: 2 15:49:15 -2785.953053* 0.1467
FIRE: 3 15:49:15 -2785.960746* 0.1229
FIRE: 4 15:49:15 -2785.968560* 0.0933
FIRE: 5 15:49:15 -2785.975132* 0.0599
FIRE: 6 15:49:15 -2785.979500* 0.0266
FIRE: 7 15:49:15 -2785.981402* 0.0271
FIRE: 8 15:49:15 -2785.981295* 0.0379
FIRE: 9 15:49:15 -2785.981397* 0.0371
FIRE: 10 15:49:15 -2785.981594* 0.0355
FIRE: 11 15:49:15 -2785.981868* 0.0332
FIRE: 12 15:49:15 -2785.982199* 0.0301
FIRE: 13 15:49:15 -2785.982560* 0.0264
FIRE: 14 15:49:15 -2785.982923* 0.0221
FIRE: 15 15:49:15 -2785.983261* 0.0174
FIRE: 16 15:49:15 -2785.983576* 0.0119
FIRE: 17 15:49:15 -2785.983822* 0.0075
FIRE: 18 15:49:15 -2785.983954* 0.0056
FIRE: 19 15:49:15 -2785.983952* 0.0080
FIRE: 20 15:49:15 -2785.983955* 0.0079
FIRE: 21 15:49:15 -2785.983961* 0.0077
FIRE: 22 15:49:15 -2785.983971* 0.0074
FIRE: 23 15:49:15 -2785.983982* 0.0071
FIRE: 24 15:49:15 -2785.983996* 0.0067
FIRE: 25 15:49:15 -2785.984011* 0.0062
FIRE: 26 15:49:15 -2785.984027* 0.0056
FIRE: 27 15:49:15 -2785.984045* 0.0049
FIRE: 28 15:49:15 -2785.984065* 0.0041
FIRE: 29 15:49:15 -2785.984084* 0.0031
FIRE: 30 15:49:15 -2785.984102* 0.0023
FIRE: 31 15:49:15 -2785.984118* 0.0021
FIRE: 32 15:49:15 -2785.984129* 0.0019
FIRE: 33 15:49:15 -2785.984137* 0.0026
FIRE: 34 15:49:15 -2785.984143* 0.0031
FIRE: 35 15:49:15 -2785.984151* 0.0033
FIRE: 36 15:49:15 -2785.984161* 0.0032
FIRE: 37 15:49:15 -2785.984174* 0.0025
FIRE: 38 15:49:15 -2785.984185* 0.0016
FIRE: 39 15:49:15 -2785.984188* 0.0013
FIRE: 40 15:49:15 -2785.984188* 0.0013
FIRE: 41 15:49:15 -2785.984189* 0.0012
FIRE: 42 15:49:15 -2785.984190* 0.0011
FIRE: 43 15:49:15 -2785.984191* 0.0011
FIRE: 44 15:49:15 -2785.984192* 0.0010
FIRE: 45 15:49:15 -2785.984193* 0.0010
Relaxation Completed. Steps: 45
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.269369
Iterations: 255
Function evaluations: 509
Current VFE: 2.2693691025369844
Energy of Supercell: -2794.7228660461956
Unrelaxed Cell Volume: 10116.920655545273
Current Relaxed Cell Volume: 10115.818835649403
Current Relaxation Volume: 1.101819895869994
Current Cell:
[[ 1.93211986e+01 0.00000000e+00 0.00000000e+00]
[-9.66059882e+00 1.67326492e+01 0.00000000e+00]
[ 5.27224972e-05 4.41373283e-05 3.12897629e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:19 -2785.984231* 0.0009
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.269369
Iterations: 244
Function evaluations: 471
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:23 -2785.984231* 0.0009
FIRE: 1 15:49:23 -2785.984231* 0.0009
FIRE: 2 15:49:23 -2785.984232* 0.0009
FIRE: 3 15:49:23 -2785.984233* 0.0008
FIRE: 4 15:49:23 -2785.984233* 0.0007
FIRE: 5 15:49:23 -2785.984234* 0.0006
FIRE: 6 15:49:23 -2785.984235* 0.0005
FIRE: 7 15:49:23 -2785.984236* 0.0004
FIRE: 8 15:49:23 -2785.984236* 0.0002
FIRE: 9 15:49:23 -2785.984236* 0.0001
FIRE: 10 15:49:23 -2785.984236* 0.0002
FIRE: 11 15:49:23 -2785.984236* 0.0002
FIRE: 12 15:49:23 -2785.984236* 0.0002
FIRE: 13 15:49:23 -2785.984236* 0.0002
FIRE: 14 15:49:23 -2785.984236* 0.0002
FIRE: 15 15:49:23 -2785.984237* 0.0001
FIRE: 16 15:49:23 -2785.984237* 0.0001
FIRE: 17 15:49:23 -2785.984237* 0.0001
FIRE: 18 15:49:23 -2785.984237* 0.0001
FIRE: 19 15:49:23 -2785.984237* 0.0001
FIRE: 20 15:49:23 -2785.984237* 0.0001
Optimization terminated successfully.
Current function value: 2.269364
Iterations: 312
Function evaluations: 625
---------------
Calculation Completed.
Number Of Atoms in Supercell: 432
Vacancy Formation Energy (relaxed): 2.2693635303598967
Vacancy Formation Energy (unrelaxed): 2.310086938884524
Unrelaxed Cell Volume: 10116.920655545273
Relaxed Cell Volume: 10115.818835649403
Relaxation Volume: 1.101819895869994
Relaxed Cell Vector:
[19.321200817188004, -9.660600389118496, 16.732651045305886, 3.012655771697567e-06, 4.5291417357126834e-08, 31.289767591040796]
Unrelaxed Cell Vector:
[19.321796276463377, -9.660898138231689, 16.733166422164857, 0.0, 0.0, 31.291235765528803]
Relaxed Cell:
[[ 1.93212008e+01 0.00000000e+00 0.00000000e+00]
[-9.66060039e+00 1.67326510e+01 0.00000000e+00]
[ 3.01265577e-06 4.52914174e-08 3.12897676e+01]]
Unrelaxed Cell:
[[19.32179628 0. 0. ]
[-9.66089814 16.73316642 0. ]
[ 0. 0. 31.29123577]]
Supercell Size:
7
Unrelaxed Cell:
[[ 22.54209566 0. 0. ]
[-11.27104783 19.52202749 0. ]
[ 0. 0. 36.50644173]]
Unrelaxed Cell Vector:
[22.54209565587394, -11.27104782793697, 19.522027492525666, 0.0, 0.0, 36.50644172645027]
Unrelaxed Cell Energy:
-4437.91640302507
Energy of Unrelaxed Cell With Vacancy:
-4437.91640302507
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:27 -4429.137050* 0.1720
FIRE: 1 15:49:27 -4429.140452* 0.1634
FIRE: 2 15:49:27 -4429.146590* 0.1467
FIRE: 3 15:49:27 -4429.154283* 0.1229
FIRE: 4 15:49:27 -4429.162098* 0.0933
FIRE: 5 15:49:27 -4429.168670* 0.0599
FIRE: 6 15:49:27 -4429.173038* 0.0266
FIRE: 7 15:49:27 -4429.174942* 0.0271
FIRE: 8 15:49:27 -4429.174842* 0.0379
FIRE: 9 15:49:27 -4429.174946* 0.0371
FIRE: 10 15:49:27 -4429.175144* 0.0355
FIRE: 11 15:49:27 -4429.175423* 0.0331
FIRE: 12 15:49:27 -4429.175759* 0.0301
FIRE: 13 15:49:27 -4429.176128* 0.0263
FIRE: 14 15:49:27 -4429.176500* 0.0221
FIRE: 15 15:49:27 -4429.176849* 0.0174
FIRE: 16 15:49:27 -4429.177178* 0.0118
FIRE: 17 15:49:27 -4429.177445* 0.0079
FIRE: 18 15:49:27 -4429.177603* 0.0058
FIRE: 19 15:49:27 -4429.177632* 0.0080
FIRE: 20 15:49:27 -4429.177635* 0.0080
FIRE: 21 15:49:27 -4429.177642* 0.0078
FIRE: 22 15:49:27 -4429.177652* 0.0075
FIRE: 23 15:49:27 -4429.177665* 0.0072
FIRE: 24 15:49:27 -4429.177680* 0.0068
FIRE: 25 15:49:27 -4429.177697* 0.0063
FIRE: 26 15:49:27 -4429.177714* 0.0057
FIRE: 27 15:49:28 -4429.177734* 0.0051
FIRE: 28 15:49:28 -4429.177756* 0.0043
FIRE: 29 15:49:28 -4429.177779* 0.0033
FIRE: 30 15:49:28 -4429.177802* 0.0031
FIRE: 31 15:49:28 -4429.177822* 0.0029
FIRE: 32 15:49:28 -4429.177840* 0.0027
FIRE: 33 15:49:28 -4429.177855* 0.0026
FIRE: 34 15:49:28 -4429.177869* 0.0030
FIRE: 35 15:49:28 -4429.177884* 0.0032
FIRE: 36 15:49:28 -4429.177900* 0.0029
FIRE: 37 15:49:28 -4429.177916* 0.0021
FIRE: 38 15:49:28 -4429.177927* 0.0012
FIRE: 39 15:49:28 -4429.177926* 0.0013
FIRE: 40 15:49:28 -4429.177926* 0.0013
FIRE: 41 15:49:28 -4429.177927* 0.0012
FIRE: 42 15:49:28 -4429.177928* 0.0011
FIRE: 43 15:49:28 -4429.177930* 0.0011
FIRE: 44 15:49:28 -4429.177931* 0.0010
FIRE: 45 15:49:28 -4429.177933* 0.0010
Relaxation Completed. Steps: 45
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.269180
Iterations: 299
Function evaluations: 570
Current VFE: 2.2691800484317355
Energy of Supercell: -4437.91640302507
Unrelaxed Cell Volume: 16065.295300240876
Current Relaxed Cell Volume: 16064.188632743448
Current Relaxation Volume: 1.106667497428134
Current Cell:
[[ 2.25416511e+01 0.00000000e+00 0.00000000e+00]
[-1.12708262e+01 1.95216422e+01 0.00000000e+00]
[ 1.36400887e-06 -1.88218233e-06 3.65053674e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:34 -4429.177957* 0.0010
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.269180
Iterations: 146
Function evaluations: 329
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:37 -4429.177957* 0.0010
FIRE: 1 15:49:37 -4429.177957* 0.0009
FIRE: 2 15:49:37 -4429.177958* 0.0009
FIRE: 3 15:49:37 -4429.177959* 0.0008
FIRE: 4 15:49:37 -4429.177961* 0.0008
FIRE: 5 15:49:37 -4429.177962* 0.0007
FIRE: 6 15:49:37 -4429.177963* 0.0006
FIRE: 7 15:49:37 -4429.177964* 0.0004
FIRE: 8 15:49:37 -4429.177966* 0.0003
FIRE: 9 15:49:37 -4429.177967* 0.0002
FIRE: 10 15:49:37 -4429.177967* 0.0001
FIRE: 11 15:49:37 -4429.177968* 0.0002
FIRE: 12 15:49:37 -4429.177968* 0.0002
FIRE: 13 15:49:37 -4429.177968* 0.0002
FIRE: 14 15:49:37 -4429.177968* 0.0002
FIRE: 15 15:49:37 -4429.177968* 0.0002
FIRE: 16 15:49:37 -4429.177968* 0.0002
FIRE: 17 15:49:37 -4429.177968* 0.0002
FIRE: 18 15:49:37 -4429.177968* 0.0001
FIRE: 19 15:49:37 -4429.177968* 0.0001
FIRE: 20 15:49:37 -4429.177968* 0.0001
Optimization terminated successfully.
Current function value: 2.269169
Iterations: 217
Function evaluations: 493
---------------
Calculation Completed.
Number Of Atoms in Supercell: 686
Vacancy Formation Energy (relaxed): 2.2691691120317046
Vacancy Formation Energy (unrelaxed): 2.3100869388599676
Unrelaxed Cell Volume: 16065.295300240876
Relaxed Cell Volume: 16064.188632743448
Relaxation Volume: 1.106667497428134
Relaxed Cell Vector:
[22.541652274022844, -11.270827008207775, 19.521644428818796, 1.4108365358110455e-06, -1.872167331073973e-06, 36.50537274734782]
Unrelaxed Cell Vector:
[22.54209565587394, -11.27104782793697, 19.522027492525666, 0.0, 0.0, 36.50644172645027]
Relaxed Cell:
[[ 2.25416523e+01 0.00000000e+00 0.00000000e+00]
[-1.12708270e+01 1.95216444e+01 0.00000000e+00]
[ 1.41083654e-06 -1.87216733e-06 3.65053727e+01]]
Unrelaxed Cell:
[[ 22.54209566 0. 0. ]
[-11.27104783 19.52202749 0. ]
[ 0. 0. 36.50644173]]
[Calculation Results Summary]
Sizes: [5, 6, 7]
Unrelaxed Formation Energy By Size:
[2.3100869388795218, 2.310086938884524, 2.3100869388599676]
Formation Energy By Size:
[2.2698378036197937, 2.2693635303598967, 2.2691691120317046]
Relaxation Volume By Size:
[1.0871611757211213, 1.101819895869994, 1.106667497428134]
[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: [2.31008694 2.31008694]
Fitting Results: (array([ 2.31008694e+00, -1.48420322e-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: [2.2698378 2.26936353]
Fitting Results: (array([2.26871206, 0.14071844]), 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: [1.08716118 1.1018199 ]
Fitting Results: (array([ 1.1219555 , -4.34929059]), 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: [2.31008694 2.31008694]
Fitting Results: (array([2.31008694e+00, 1.43253792e-08]), 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: [2.26936353 2.26916911]
Fitting Results: (array([2.26883845, 0.11341784]), 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: [1.1018199 1.1066675]
Fitting Results: (array([ 1.11491224, -2.8279457 ]), 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: [2.31008694 2.31008694 2.31008694]
Fitting Results: (array([2.31008694e+00, 3.10490008e-09]), array([2.07783413e-22]), 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: [2.2698378 2.26936353 2.26916911]
Fitting Results: (array([2.26876872, 0.13279406]), array([6.1961406e-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: [1.08716118 1.1018199 1.1066675 ]
Fitting Results: (array([ 1.11879802, -3.90769895]), array([1.92411978e-06]), 2, array([1.73207406, 0.00365829]))
Fitting with 3 points, including orders [0, 3, 4]
Fit with data beginning 0
Fit with Size: [5 6 7]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 1.60000000e-03]
[1.00000000e+00 4.62962963e-03 7.71604938e-04]
[1.00000000e+00 2.91545190e-03 4.16493128e-04]]
Data for Fitting: [2.31008694 2.31008694 2.31008694]
Fitting Results: (array([ 2.31008694e+00, 9.91159564e-08, -4.09296465e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05]))
Fit with Size: [5 6 7]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 1.60000000e-03]
[1.00000000e+00 4.62962963e-03 7.71604938e-04]
[1.00000000e+00 2.91545190e-03 4.16493128e-04]]
Data for Fitting: [2.2698378 2.26936353 2.26916911]
Fitting Results: (array([ 2.26897096, -0.03300286, 0.70679454]), 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: [1.08716118 1.1018199 1.1066675 ]
Fitting Results: (array([ 1.10752817, 5.33144773, -39.38661045]), 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: [2.31008694 2.31008694 2.31008694]
Fitting Results: (array([ 2.31008694e+00, 5.30045691e-08, -9.59495854e-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: [2.2698378 2.26936353 2.26916911]
Fitting Results: (array([2.2689346 , 0.0466247 , 1.65690763]), 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: [1.08716118 1.1018199 1.1066675 ]
Fitting Results: (array([ 1.10955434, 0.89414761, -92.3323133 ]), 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: [2.31008694 2.31008694 2.31008694]
Fitting Results: (array([ 2.31008694e+00, 3.77854782e-08, -3.10931489e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06]))
Fit with Size: [5 6 7]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 6.40000000e-05]
[1.00000000e+00 4.62962963e-03 2.14334705e-05]
[1.00000000e+00 2.91545190e-03 8.49985975e-06]]
Data for Fitting: [2.2698378 2.26936353 2.26916911]
Fitting Results: (array([2.26891092, 0.07290582, 5.36932757]), 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: [1.08716118 1.1018199 1.1066675 ]
Fitting Results: (array([ 1.11087367, -0.57038594, -299.20945963]), 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:
[[2.3100869388913954, 2.3100869388182024], [2.3100869388585834], [2.310086938741468], [2.310086938762525], [2.3100869387762355]]
Formation Energy Fits By Size:
[[2.268712056101797, 2.26883844778848], [2.268768717188032], [2.2689709552019384], [2.2689345955875866], [2.2689109200858915]]
Relaxation Volume Fits By Size:
[[1.1219555004700945, 1.114912237086073], [1.1187980225975414], [1.1075281706350826], [1.1095543350699602], [1.110873668631933]]
[Final Results]
[
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"instance-id" 1
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"host-cauchy-stress" {
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"host-removed-atom" {
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"host-a" {
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"host-alpha" {
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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-alpha" {
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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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"reservoir-short-name" {
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{
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"host-removed-atom" {
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"host-space-group" {
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