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: Mo bcc EAM_Dynamo_Smirnova_UMoXe__MO_679329885632_004 [3.1474145352800003]
CELL_SIZE_MIN: 5
CELL_SIZE_MAX: 7
Smallest System Size: 250
Largest System Size: 686
[Calculation]
Supercell Size:
5
Unrelaxed Cell:
[[15.73707268 0. 0. ]
[ 0. 15.73707268 0. ]
[ 0. 0. 15.73707268]]
Unrelaxed Cell Vector:
[15.7370726764, 0.0, 15.7370726764, 0.0, 0.0, 15.7370726764]
Unrelaxed Cell Energy:
-1732.34273807
Energy of Unrelaxed Cell With Vacancy:
-1732.34273807
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 10:38:16 -1722.638420 0.6795
FIRE: 1 10:38:16 -1722.674711 0.5884
FIRE: 2 10:38:16 -1722.729098 0.4211
FIRE: 3 10:38:16 -1722.775573 0.2040
FIRE: 4 10:38:16 -1722.794930 0.1011
FIRE: 5 10:38:16 -1722.787503 0.2079
FIRE: 6 10:38:16 -1722.788654 0.2001
FIRE: 7 10:38:16 -1722.790773 0.1849
FIRE: 8 10:38:16 -1722.793528 0.1629
FIRE: 9 10:38:16 -1722.796486 0.1348
FIRE: 10 10:38:16 -1722.799189 0.1017
FIRE: 11 10:38:16 -1722.801227 0.0649
FIRE: 12 10:38:16 -1722.802317 0.0260
FIRE: 13 10:38:16 -1722.802351 0.0218
FIRE: 14 10:38:17 -1722.802362 0.0216
FIRE: 15 10:38:17 -1722.802384 0.0211
FIRE: 16 10:38:17 -1722.802414 0.0204
FIRE: 17 10:38:17 -1722.802452 0.0195
FIRE: 18 10:38:17 -1722.802496 0.0184
FIRE: 19 10:38:17 -1722.802544 0.0171
FIRE: 20 10:38:17 -1722.802592 0.0156
FIRE: 21 10:38:17 -1722.802643 0.0137
FIRE: 22 10:38:17 -1722.802694 0.0115
FIRE: 23 10:38:17 -1722.802738 0.0088
FIRE: 24 10:38:17 -1722.802768 0.0056
FIRE: 25 10:38:17 -1722.802777 0.0034
FIRE: 26 10:38:17 -1722.802777 0.0034
FIRE: 27 10:38:17 -1722.802777 0.0033
FIRE: 28 10:38:17 -1722.802778 0.0033
FIRE: 29 10:38:17 -1722.802778 0.0032
FIRE: 30 10:38:17 -1722.802778 0.0031
FIRE: 31 10:38:17 -1722.802779 0.0029
FIRE: 32 10:38:17 -1722.802780 0.0028
FIRE: 33 10:38:17 -1722.802780 0.0026
FIRE: 34 10:38:17 -1722.802781 0.0024
FIRE: 35 10:38:17 -1722.802782 0.0021
FIRE: 36 10:38:17 -1722.802783 0.0017
FIRE: 37 10:38:17 -1722.802784 0.0013
FIRE: 38 10:38:17 -1722.802785 0.0011
FIRE: 39 10:38:17 -1722.802785 0.0009
Relaxation Completed. Steps: 39
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.608385
Iterations: 258
Function evaluations: 516
Current VFE: 2.60838511716
Energy of Supercell: -1732.34273807
Unrelaxed Cell Volume: 3897.37191642
Current Relaxed Cell Volume: 3894.53418347
Current Relaxation Volume: 2.83773295437
Current Cell:
[[1.57332523e+01 0.00000000e+00 0.00000000e+00]
[8.22869379e-05 1.57332524e+01 0.00000000e+00]
[2.27093605e-06 2.50126798e-05 1.57332522e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 10:38:24 -1722.804982 0.0030
FIRE: 1 10:38:24 -1722.804983 0.0026
FIRE: 2 10:38:24 -1722.804985 0.0018
FIRE: 3 10:38:24 -1722.804986 0.0008
Relaxation Completed. Steps: 3
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.608381
Iterations: 226
Function evaluations: 453
Current VFE: 2.60838132329
Energy of Supercell: -1732.34273807
Unrelaxed Cell Volume: 3897.37191642
Current Relaxed Cell Volume: 3894.5312714
Current Relaxation Volume: 2.84064502705
Current Cell:
[[1.57332482e+01 0.00000000e+00 0.00000000e+00]
[1.30495964e-07 1.57332481e+01 0.00000000e+00]
[7.11101113e-06 8.40484360e-07 1.57332488e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 10:38:33 -1722.804986 0.0008
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.608381
Iterations: 124
Function evaluations: 296
Step Time Energy fmax
FIRE: 0 10:38:38 -1722.804986 0.0008
FIRE: 1 10:38:38 -1722.804986 0.0007
FIRE: 2 10:38:38 -1722.804986 0.0005
FIRE: 3 10:38:38 -1722.804986 0.0003
FIRE: 4 10:38:38 -1722.804986 0.0001
FIRE: 5 10:38:38 -1722.804986 0.0002
FIRE: 6 10:38:38 -1722.804986 0.0002
FIRE: 7 10:38:38 -1722.804986 0.0002
FIRE: 8 10:38:38 -1722.804986 0.0001
FIRE: 9 10:38:38 -1722.804986 0.0001
FIRE: 10 10:38:38 -1722.804986 0.0001
FIRE: 11 10:38:38 -1722.804986 0.0001
FIRE: 12 10:38:38 -1722.804986 0.0000
FIRE: 13 10:38:38 -1722.804986 0.0000
FIRE: 14 10:38:38 -1722.804986 0.0000
FIRE: 15 10:38:38 -1722.804986 0.0000
FIRE: 16 10:38:38 -1722.804986 0.0000
FIRE: 17 10:38:38 -1722.804986 0.0000
FIRE: 18 10:38:38 -1722.804986 0.0000
FIRE: 19 10:38:38 -1722.804986 0.0000
Optimization terminated successfully.
Current function value: 2.608381
Iterations: 206
Function evaluations: 446
---------------
Calculation Completed.
Number Of Atoms in Supercell: 250
Vacancy Formation Energy (relaxed): 2.60838064057
Vacancy Formation Energy (unrelaxed): 2.77494662798
Unrelaxed Cell Volume: 3897.37191642
Relaxed Cell Volume: 3894.5312714
Relaxation Volume: 2.84064502705
Relaxed Cell Vector:
[15.733246220994042, 1.3540765173826965e-07, 15.73324608694139, 6.9303594529319874e-06, 8.512694073300768e-07, 15.733246208417832]
Unrelaxed Cell Vector:
[15.7370726764, 0.0, 15.7370726764, 0.0, 0.0, 15.7370726764]
Relaxed Cell:
[[1.57332462e+01 0.00000000e+00 0.00000000e+00]
[1.35407652e-07 1.57332461e+01 0.00000000e+00]
[6.93035945e-06 8.51269407e-07 1.57332462e+01]]
Unrelaxed Cell:
[[15.73707268 0. 0. ]
[ 0. 15.73707268 0. ]
[ 0. 0. 15.73707268]]
Supercell Size:
6
Unrelaxed Cell:
[[18.88448721 0. 0. ]
[ 0. 18.88448721 0. ]
[ 0. 0. 18.88448721]]
Unrelaxed Cell Vector:
[18.884487211680003, 0.0, 18.884487211680003, 0.0, 0.0, 18.884487211680003]
Unrelaxed Cell Energy:
-2993.48825138
Energy of Unrelaxed Cell With Vacancy:
-2993.48825138
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 10:38:43 -2983.783934 0.6795
FIRE: 1 10:38:43 -2983.820225 0.5884
FIRE: 2 10:38:44 -2983.874616 0.4211
FIRE: 3 10:38:44 -2983.921084 0.2040
FIRE: 4 10:38:44 -2983.940401 0.1012
FIRE: 5 10:38:44 -2983.932959 0.2081
FIRE: 6 10:38:44 -2983.934125 0.2003
FIRE: 7 10:38:44 -2983.936276 0.1851
FIRE: 8 10:38:44 -2983.939078 0.1630
FIRE: 9 10:38:44 -2983.942100 0.1349
FIRE: 10 10:38:44 -2983.944881 0.1017
FIRE: 11 10:38:44 -2983.947006 0.0649
FIRE: 12 10:38:44 -2983.948189 0.0260
FIRE: 13 10:38:44 -2983.948314 0.0228
FIRE: 14 10:38:44 -2983.948325 0.0225
FIRE: 15 10:38:44 -2983.948346 0.0220
FIRE: 16 10:38:44 -2983.948377 0.0214
FIRE: 17 10:38:44 -2983.948415 0.0204
FIRE: 18 10:38:44 -2983.948459 0.0193
FIRE: 19 10:38:44 -2983.948507 0.0180
FIRE: 20 10:38:44 -2983.948556 0.0165
FIRE: 21 10:38:44 -2983.948610 0.0146
FIRE: 22 10:38:44 -2983.948664 0.0123
FIRE: 23 10:38:44 -2983.948715 0.0096
FIRE: 24 10:38:44 -2983.948755 0.0064
FIRE: 25 10:38:44 -2983.948778 0.0028
FIRE: 26 10:38:44 -2983.948782 0.0051
FIRE: 27 10:38:44 -2983.948783 0.0050
FIRE: 28 10:38:44 -2983.948784 0.0049
FIRE: 29 10:38:44 -2983.948786 0.0048
FIRE: 30 10:38:44 -2983.948788 0.0045
FIRE: 31 10:38:44 -2983.948790 0.0043
FIRE: 32 10:38:44 -2983.948793 0.0040
FIRE: 33 10:38:44 -2983.948796 0.0036
FIRE: 34 10:38:44 -2983.948799 0.0032
FIRE: 35 10:38:44 -2983.948803 0.0027
FIRE: 36 10:38:44 -2983.948807 0.0021
FIRE: 37 10:38:44 -2983.948810 0.0015
FIRE: 38 10:38:44 -2983.948814 0.0010
Relaxation Completed. Steps: 38
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.608795
Iterations: 409
Function evaluations: 720
Current VFE: 2.60879541326
Energy of Supercell: -2993.48825138
Unrelaxed Cell Volume: 6734.65867158
Current Relaxed Cell Volume: 6731.82458506
Current Relaxation Volume: 2.83408651847
Current Cell:
[[ 1.88818405e+01 0.00000000e+00 0.00000000e+00]
[ 4.71743768e-05 1.88818361e+01 0.00000000e+00]
[-3.14284467e-05 -9.23449640e-06 1.88818369e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 10:39:01 -2983.950085 0.0017
FIRE: 1 10:39:01 -2983.950086 0.0015
FIRE: 2 10:39:01 -2983.950089 0.0011
FIRE: 3 10:39:01 -2983.950092 0.0008
Relaxation Completed. Steps: 3
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.608788
Iterations: 226
Function evaluations: 434
Current VFE: 2.60878833076
Energy of Supercell: -2993.48825138
Unrelaxed Cell Volume: 6734.65867158
Current Relaxed Cell Volume: 6731.82326886
Current Relaxation Volume: 2.83540272277
Current Cell:
[[ 1.88818359e+01 0.00000000e+00 0.00000000e+00]
[ 1.56977991e-06 1.88818372e+01 0.00000000e+00]
[-3.49994136e-06 -1.88847886e-05 1.88818368e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 10:39:12 -2983.950092 0.0008
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.608788
Iterations: 176
Function evaluations: 366
Step Time Energy fmax
FIRE: 0 10:39:21 -2983.950092 0.0008
FIRE: 1 10:39:21 -2983.950093 0.0007
FIRE: 2 10:39:21 -2983.950094 0.0006
FIRE: 3 10:39:21 -2983.950095 0.0005
FIRE: 4 10:39:21 -2983.950097 0.0004
FIRE: 5 10:39:21 -2983.950097 0.0002
FIRE: 6 10:39:21 -2983.950098 0.0002
FIRE: 7 10:39:21 -2983.950098 0.0002
FIRE: 8 10:39:21 -2983.950098 0.0002
FIRE: 9 10:39:21 -2983.950098 0.0002
FIRE: 10 10:39:21 -2983.950098 0.0001
FIRE: 11 10:39:21 -2983.950098 0.0001
FIRE: 12 10:39:21 -2983.950098 0.0001
FIRE: 13 10:39:21 -2983.950098 0.0001
FIRE: 14 10:39:21 -2983.950098 0.0001
FIRE: 15 10:39:21 -2983.950098 0.0001
FIRE: 16 10:39:21 -2983.950098 0.0001
FIRE: 17 10:39:21 -2983.950098 0.0000
FIRE: 18 10:39:21 -2983.950098 0.0000
FIRE: 19 10:39:21 -2983.950098 0.0000
Optimization terminated successfully.
Current function value: 2.608782
Iterations: 237
Function evaluations: 503
---------------
Calculation Completed.
Number Of Atoms in Supercell: 432
Vacancy Formation Energy (relaxed): 2.60878249267
Vacancy Formation Energy (unrelaxed): 2.77494662799
Unrelaxed Cell Volume: 6734.65867158
Relaxed Cell Volume: 6731.82326886
Relaxation Volume: 2.83540272277
Relaxed Cell Vector:
[18.88183497097245, 2.0298281165781194e-06, 18.881834086792285, -5.295941868388942e-06, -1.0184970486507746e-07, 18.88183551560605]
Unrelaxed Cell Vector:
[18.884487211680003, 0.0, 18.884487211680003, 0.0, 0.0, 18.884487211680003]
Relaxed Cell:
[[ 1.88818350e+01 0.00000000e+00 0.00000000e+00]
[ 2.02982812e-06 1.88818341e+01 0.00000000e+00]
[-5.29594187e-06 -1.01849705e-07 1.88818355e+01]]
Unrelaxed Cell:
[[18.88448721 0. 0. ]
[ 0. 18.88448721 0. ]
[ 0. 0. 18.88448721]]
Supercell Size:
7
Unrelaxed Cell:
[[22.03190175 0. 0. ]
[ 0. 22.03190175 0. ]
[ 0. 0. 22.03190175]]
Unrelaxed Cell Vector:
[22.031901746960003, 0.0, 22.031901746960003, 0.0, 0.0, 22.031901746960003]
Unrelaxed Cell Energy:
-4753.54847324
Energy of Unrelaxed Cell With Vacancy:
-4753.54847324
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 10:39:33 -4743.844156 0.6795
FIRE: 1 10:39:33 -4743.880447 0.5884
FIRE: 2 10:39:33 -4743.934838 0.4211
FIRE: 3 10:39:33 -4743.981307 0.2040
FIRE: 4 10:39:33 -4744.000622 0.1013
FIRE: 5 10:39:33 -4743.993167 0.2081
FIRE: 6 10:39:33 -4743.994333 0.2003
FIRE: 7 10:39:33 -4743.996485 0.1851
FIRE: 8 10:39:33 -4743.999289 0.1630
FIRE: 9 10:39:33 -4744.002318 0.1349
FIRE: 10 10:39:33 -4744.005111 0.1017
FIRE: 11 10:39:33 -4744.007260 0.0650
FIRE: 12 10:39:33 -4744.008478 0.0262
FIRE: 13 10:39:33 -4744.008663 0.0228
FIRE: 14 10:39:33 -4744.008675 0.0226
FIRE: 15 10:39:33 -4744.008698 0.0221
FIRE: 16 10:39:33 -4744.008730 0.0214
FIRE: 17 10:39:33 -4744.008772 0.0205
FIRE: 18 10:39:33 -4744.008819 0.0194
FIRE: 19 10:39:33 -4744.008871 0.0181
FIRE: 20 10:39:33 -4744.008925 0.0166
FIRE: 21 10:39:33 -4744.008984 0.0148
FIRE: 22 10:39:33 -4744.009046 0.0126
FIRE: 23 10:39:33 -4744.009104 0.0099
FIRE: 24 10:39:33 -4744.009153 0.0068
FIRE: 25 10:39:33 -4744.009188 0.0034
FIRE: 26 10:39:33 -4744.009206 0.0047
FIRE: 27 10:39:33 -4744.009212 0.0066
FIRE: 28 10:39:33 -4744.009214 0.0065
FIRE: 29 10:39:33 -4744.009217 0.0063
FIRE: 30 10:39:33 -4744.009221 0.0060
FIRE: 31 10:39:33 -4744.009226 0.0057
FIRE: 32 10:39:33 -4744.009232 0.0052
FIRE: 33 10:39:33 -4744.009239 0.0047
FIRE: 34 10:39:33 -4744.009246 0.0042
FIRE: 35 10:39:33 -4744.009254 0.0035
FIRE: 36 10:39:34 -4744.009262 0.0027
FIRE: 37 10:39:34 -4744.009270 0.0021
FIRE: 38 10:39:34 -4744.009277 0.0015
FIRE: 39 10:39:34 -4744.009283 0.0011
FIRE: 40 10:39:34 -4744.009287 0.0018
FIRE: 41 10:39:34 -4744.009290 0.0028
FIRE: 42 10:39:34 -4744.009292 0.0034
FIRE: 43 10:39:34 -4744.009295 0.0037
FIRE: 44 10:39:34 -4744.009300 0.0034
FIRE: 45 10:39:34 -4744.009304 0.0025
FIRE: 46 10:39:34 -4744.009306 0.0011
FIRE: 47 10:39:34 -4744.009306 0.0010
FIRE: 48 10:39:34 -4744.009306 0.0010
Relaxation Completed. Steps: 48
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.608994
Iterations: 481
Function evaluations: 823
Current VFE: 2.60899417891
Energy of Supercell: -4753.54847324
Unrelaxed Cell Volume: 10694.3885387
Current Relaxed Cell Volume: 10691.5547637
Current Relaxation Volume: 2.83377497498
Current Cell:
[[ 2.20299544e+01 0.00000000e+00 0.00000000e+00]
[ 1.15876990e-06 2.20299559e+01 0.00000000e+00]
[-1.26203615e-06 -2.15126124e-06 2.20299565e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 10:39:59 -4744.010108 0.0019
FIRE: 1 10:39:59 -4744.010109 0.0016
FIRE: 2 10:39:59 -4744.010110 0.0010
Relaxation Completed. Steps: 2
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.608993
Iterations: 118
Function evaluations: 294
Current VFE: 2.60899262743
Energy of Supercell: -4753.54847324
Unrelaxed Cell Volume: 10694.3885387
Current Relaxed Cell Volume: 10691.554207
Current Relaxation Volume: 2.83433166997
Current Cell:
[[ 2.20299554e+01 0.00000000e+00 0.00000000e+00]
[ 1.16148578e-06 2.20299550e+01 0.00000000e+00]
[-1.29260110e-06 -2.17647136e-06 2.20299552e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 10:40:07 -4744.010110 0.0010
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.608993
Iterations: 124
Function evaluations: 296
Step Time Energy fmax
FIRE: 0 10:40:17 -4744.010110 0.0010
FIRE: 1 10:40:17 -4744.010110 0.0008
FIRE: 2 10:40:17 -4744.010110 0.0005
FIRE: 3 10:40:17 -4744.010111 0.0002
FIRE: 4 10:40:17 -4744.010111 0.0002
FIRE: 5 10:40:17 -4744.010111 0.0005
FIRE: 6 10:40:17 -4744.010111 0.0005
FIRE: 7 10:40:17 -4744.010111 0.0005
FIRE: 8 10:40:17 -4744.010111 0.0004
FIRE: 9 10:40:17 -4744.010111 0.0003
FIRE: 10 10:40:17 -4744.010111 0.0002
FIRE: 11 10:40:17 -4744.010111 0.0002
FIRE: 12 10:40:17 -4744.010111 0.0001
FIRE: 13 10:40:17 -4744.010111 0.0001
FIRE: 14 10:40:17 -4744.010111 0.0001
FIRE: 15 10:40:17 -4744.010111 0.0001
FIRE: 16 10:40:17 -4744.010111 0.0001
FIRE: 17 10:40:17 -4744.010111 0.0001
FIRE: 18 10:40:17 -4744.010111 0.0001
FIRE: 19 10:40:17 -4744.010111 0.0001
Optimization terminated successfully.
Current function value: 2.608991
Iterations: 168
Function evaluations: 404
---------------
Calculation Completed.
Number Of Atoms in Supercell: 686
Vacancy Formation Energy (relaxed): 2.60899135928
Vacancy Formation Energy (unrelaxed): 2.77494662798
Unrelaxed Cell Volume: 10694.3885387
Relaxed Cell Volume: 10691.554207
Relaxation Volume: 2.83433166997
Relaxed Cell Vector:
[22.029954413868836, 1.1760026466377988e-06, 22.02995622260272, -1.3087625556412233e-06, -2.2036793885429963e-06, 22.029953287581463]
Unrelaxed Cell Vector:
[22.031901746960003, 0.0, 22.031901746960003, 0.0, 0.0, 22.031901746960003]
Relaxed Cell:
[[ 2.20299544e+01 0.00000000e+00 0.00000000e+00]
[ 1.17600265e-06 2.20299562e+01 0.00000000e+00]
[-1.30876256e-06 -2.20367939e-06 2.20299533e+01]]
Unrelaxed Cell:
[[22.03190175 0. 0. ]
[ 0. 22.03190175 0. ]
[ 0. 0. 22.03190175]]
[Calculation Results Summary]
Sizes: [5, 6, 7]
Unrelaxed Formation Energy By Size:
[2.774946627981535, 2.7749466279865374, 2.7749466279792614]
Formation Energy By Size:
[2.6083806405661107, 2.608782492674436, 2.60899135928139]
Relaxation Volume By Size:
[2.8406450270476853, 2.8354027227669576, 2.8343316699720162]
[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: [2.77494663 2.77494663]
Fitting Results: (array([ 2.77494663e+00, -1.48438956e-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: [2.60838064 2.60878249]
Fitting Results: (array([ 2.60933449, -0.11923085]), 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: [2.84064503 2.83540272]
Fitting Results: (array([2.82820176, 1.55540896]), 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: [2.77494663 2.77494663]
Fitting Results: (array([2.77494663e+00, 4.24448895e-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: [2.60878249 2.60899136]
Fitting Results: (array([ 2.6093466 , -0.12184653]), 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: [2.83540272 2.83433167]
Fitting Results: (array([2.83251004, 0.62482015]), 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: [2.77494663 2.77494663 2.77494663]
Fitting Results: (array([2.77494663e+00, 1.78613285e-10]), array([2.72841131e-23]), 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: [2.60838064 2.60878249 2.60899136]
Fitting Results: (array([ 2.60933992, -0.11999008]), array([5.68783733e-12]), 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: [2.84064503 2.83540272 2.83433167]
Fitting Results: (array([2.83013315, 1.28529254]), array([7.19933518e-07]), 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: [2.77494663 2.77494663 2.77494663]
Fitting Results: (array([ 2.77494663e+00, 3.49699192e-08, -1.48315820e-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: [2.60838064 2.60878249 2.60899136]
Fitting Results: (array([ 2.60935929, -0.13587516, 0.06771831]), 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: [2.84064503 2.83540272 2.83433167]
Fitting Results: (array([ 2.83702678, -4.36618501, 24.09232721]), 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: [2.77494663 2.77494663 2.77494663]
Fitting Results: (array([ 2.77494663e+00, 1.82606417e-08, -3.47690309e-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: [2.60838064 2.60878249 2.60899136]
Fitting Results: (array([ 2.60935581, -0.12824601, 0.15874909]), 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: [2.84064503 2.83540272 2.83433167]
Fitting Results: (array([ 2.8357874 , -1.65194063, 56.47859206]), 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: [2.77494663 2.77494663 2.77494663]
Fitting Results: (array([ 2.77494663e+00, 1.27457347e-08, -1.12671529e-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: [2.60838064 2.60878249 2.60899136]
Fitting Results: (array([ 2.60935354, -0.125728 , 0.51443778]), 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: [2.84064503 2.83540272 2.83433167]
Fitting Results: (array([ 2.83498038, -0.75610265, 183.02291372]), 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:
[list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])]
Unrelaxed Formation Energy Fits By Size:
[list([2.77494662799341, 2.774946627966886]) list([2.7749466279815196])
list([2.7749466279390806]) list([2.7749466279467097])
list([2.7749466279516795])]
Formation Energy Fits By Size:
[list([2.60933448732873, 2.609346596975107]) list([2.609339916053796])
list([2.6093592925721145]) list([2.609355808940527])
list([2.6093535405796815])]
Relaxation Volume Fits By Size:
[list([2.8282017553483763, 2.832510036871958]) list([2.830133147493998])
list([2.8370267836305527]) list([2.8357874026330565])
list([2.8349803817822714])]
[Final Results]
[
{
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"instance-id" 1
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"source-value" 2.774946627966886
"source-unit" "eV"
"source-std-uncert-value" 1.2681475712589988e-06
}
"host-cauchy-stress" {
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0
0
0
0
0
]
"source-unit" "GPa"
}
"host-removed-atom" {
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}
"host-short-name" {
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}
"host-a" {
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"source-unit" "angstrom"
}
"host-b" {
"source-value" 3.1474145352800003
"source-unit" "angstrom"
}
"host-c" {
"source-value" 3.1474145352800003
"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" {
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}
"host-wyckoff-multiplicity-and-letter" {
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]
}
"host-wyckoff-coordinates" {
"source-value" [
[
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0.0
0.0
]
]
}
"host-wyckoff-species" {
"source-value" [
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]
}
"reservoir-cohesive-potential-energy" {
"source-value" 6.9293709522589815
"source-unit" "eV"
}
"reservoir-short-name" {
"source-value" [
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}
"reservoir-cauchy-stress" {
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"source-unit" "GPa"
}
"reservoir-a" {
"source-value" 3.1474145352800003
"source-unit" "angstrom"
}
"reservoir-b" {
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"source-unit" "angstrom"
}
"reservoir-c" {
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"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" "Im-3m"
}
"reservoir-wyckoff-multiplicity-and-letter" {
"source-value" [
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}
"reservoir-wyckoff-coordinates" {
"source-value" [
[
0.0
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0.0
]
]
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"reservoir-wyckoff-species" {
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}
}
{
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"instance-id" 2
"relaxed-formation-potential-energy" {
"source-value" 2.609346596975107
"source-unit" "eV"
"source-std-uncert-value" 1.2758776651282158e-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" [
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]
}
"host-a" {
"source-value" 3.1474145352800003
"source-unit" "angstrom"
}
"host-b" {
"source-value" 3.1474145352800003
"source-unit" "angstrom"
}
"host-c" {
"source-value" 3.1474145352800003
"source-unit" "angstrom"
}
"host-alpha" {
"source-value" 90.0
"source-unit" "degree"
}
"host-beta" {
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"source-unit" "degree"
}
"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"
}
"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" {
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"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" 0.004590642562137201
}
"host-cauchy-stress" {
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0
0
0
0
]
"source-unit" "GPa"
}
"host-removed-atom" {
"source-value" 1
}
"host-short-name" {
"source-value" [
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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" 3.1474145352800003
"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" "Im-3m"
}
"host-wyckoff-multiplicity-and-letter" {
"source-value" [
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]
}
"host-wyckoff-coordinates" {
"source-value" [
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0.0
0.0
]
]
}
"host-wyckoff-species" {
"source-value" [
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]
}
}
]