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: Fe bcc MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_002 [2.863645777106285]
CELL_SIZE_MIN: 5
CELL_SIZE_MAX: 7
Smallest System Size: 250
Largest System Size: 686
[Calculation]
Supercell Size:
5
Unrelaxed Cell:
[[14.31822889 0. 0. ]
[ 0. 14.31822889 0. ]
[ 0. 0. 14.31822889]]
Unrelaxed Cell Vector:
[14.318228885531425, 0.0, 14.318228885531425, 0.0, 0.0, 14.318228885531425]
Unrelaxed Cell Energy:
-1072.5524209506782
Energy of Unrelaxed Cell With Vacancy:
-1072.5524209506782
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:02:37 -1066.278969* 0.4996
FIRE: 1 16:02:37 -1066.304111* 0.4700
FIRE: 2 16:02:37 -1066.348916* 0.4131
FIRE: 3 16:02:37 -1066.403946* 0.3338
FIRE: 4 16:02:37 -1066.458391* 0.2390
FIRE: 5 16:02:37 -1066.502958* 0.1378
FIRE: 6 16:02:37 -1066.532166* 0.0976
FIRE: 7 16:02:37 -1066.545338* 0.0707
FIRE: 8 16:02:37 -1066.545197* 0.1061
FIRE: 9 16:02:37 -1066.545825* 0.1040
FIRE: 10 16:02:37 -1066.547031* 0.0998
FIRE: 11 16:02:37 -1066.548720* 0.0936
FIRE: 12 16:02:37 -1066.550758* 0.0854
FIRE: 13 16:02:37 -1066.552987* 0.0756
FIRE: 14 16:02:37 -1066.555233* 0.0641
FIRE: 15 16:02:37 -1066.557328* 0.0513
FIRE: 16 16:02:37 -1066.559283* 0.0359
FIRE: 17 16:02:37 -1066.560817* 0.0180
FIRE: 18 16:02:37 -1066.561620* 0.0086
FIRE: 19 16:02:37 -1066.561513* 0.0212
FIRE: 20 16:02:37 -1066.561528* 0.0209
FIRE: 21 16:02:37 -1066.561558* 0.0204
FIRE: 22 16:02:37 -1066.561601* 0.0196
FIRE: 23 16:02:37 -1066.561655* 0.0187
FIRE: 24 16:02:37 -1066.561717* 0.0174
FIRE: 25 16:02:37 -1066.561783* 0.0160
FIRE: 26 16:02:37 -1066.561851* 0.0144
FIRE: 27 16:02:37 -1066.561923* 0.0125
FIRE: 28 16:02:37 -1066.561995* 0.0101
FIRE: 29 16:02:37 -1066.562059* 0.0074
FIRE: 30 16:02:37 -1066.562106* 0.0042
FIRE: 31 16:02:37 -1066.562128* 0.0030
FIRE: 32 16:02:37 -1066.562122* 0.0047
FIRE: 33 16:02:37 -1066.562123* 0.0047
FIRE: 34 16:02:37 -1066.562124* 0.0045
FIRE: 35 16:02:37 -1066.562127* 0.0043
FIRE: 36 16:02:37 -1066.562129* 0.0041
FIRE: 37 16:02:37 -1066.562133* 0.0038
FIRE: 38 16:02:37 -1066.562136* 0.0034
FIRE: 39 16:02:37 -1066.562140* 0.0030
FIRE: 40 16:02:37 -1066.562144* 0.0025
FIRE: 41 16:02:37 -1066.562149* 0.0020
FIRE: 42 16:02:37 -1066.562153* 0.0014
FIRE: 43 16:02:37 -1066.562156* 0.0010
Relaxation Completed. Steps: 43
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.695519
Iterations: 375
Function evaluations: 665
Current VFE: 1.6955191700271826
Energy of Supercell: -1072.5524209506782
Unrelaxed Cell Volume: 2935.4041358025643
Current Relaxed Cell Volume: 2930.4240014784273
Current Relaxation Volume: 4.980134324136998
Current Cell:
[[1.43101271e+01 0.00000000e+00 0.00000000e+00]
[5.44525673e-06 1.43101270e+01 0.00000000e+00]
[8.92998878e-08 5.58990041e-06 1.43101269e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:02:42 -1066.566692* 0.0034
FIRE: 1 16:02:42 -1066.566694* 0.0032
FIRE: 2 16:02:42 -1066.566697* 0.0028
FIRE: 3 16:02:42 -1066.566701* 0.0023
FIRE: 4 16:02:42 -1066.566705* 0.0017
FIRE: 5 16:02:42 -1066.566709* 0.0011
FIRE: 6 16:02:42 -1066.566712* 0.0010
Relaxation Completed. Steps: 6
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.695499
Iterations: 149
Function evaluations: 327
Current VFE: 1.69549930003609
Energy of Supercell: -1072.5524209506782
Unrelaxed Cell Volume: 2935.4041358025643
Current Relaxed Cell Volume: 2930.4144511673467
Current Relaxation Volume: 4.9896846352176
Current Cell:
[[1.43101119e+01 0.00000000e+00 0.00000000e+00]
[5.48834683e-06 1.43101112e+01 0.00000000e+00]
[9.13513858e-08 5.53998299e-06 1.43101113e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:02:45 -1066.566712* 0.0010
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.695499
Iterations: 206
Function evaluations: 422
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:02:49 -1066.566712* 0.0010
FIRE: 1 16:02:49 -1066.566712* 0.0009
FIRE: 2 16:02:49 -1066.566713* 0.0008
FIRE: 3 16:02:49 -1066.566714* 0.0007
FIRE: 4 16:02:49 -1066.566714* 0.0006
FIRE: 5 16:02:49 -1066.566715* 0.0006
FIRE: 6 16:02:49 -1066.566716* 0.0005
FIRE: 7 16:02:49 -1066.566716* 0.0004
FIRE: 8 16:02:49 -1066.566716* 0.0003
FIRE: 9 16:02:49 -1066.566717* 0.0001
FIRE: 10 16:02:49 -1066.566717* 0.0001
FIRE: 11 16:02:49 -1066.566717* 0.0001
FIRE: 12 16:02:49 -1066.566717* 0.0001
FIRE: 13 16:02:49 -1066.566717* 0.0001
FIRE: 14 16:02:49 -1066.566717* 0.0001
FIRE: 15 16:02:49 -1066.566717* 0.0001
FIRE: 16 16:02:49 -1066.566717* 0.0000
FIRE: 17 16:02:49 -1066.566717* 0.0000
FIRE: 18 16:02:49 -1066.566717* 0.0000
FIRE: 19 16:02:49 -1066.566717* 0.0000
FIRE: 20 16:02:49 -1066.566717* 0.0000
Optimization terminated successfully.
Current function value: 1.695495
Iterations: 190
Function evaluations: 440
---------------
Calculation Completed.
Number Of Atoms in Supercell: 250
Vacancy Formation Energy (relaxed): 1.6954946885648496
Vacancy Formation Energy (unrelaxed): 1.9832420902878312
Unrelaxed Cell Volume: 2935.4041358025643
Relaxed Cell Volume: 2930.4144511673467
Relaxation Volume: 4.9896846352176
Relaxed Cell Vector:
[14.310105412399503, 5.385051536619361e-06, 14.31010557361797, 9.46238543520964e-08, 5.559104878949586e-06, 14.310105736505562]
Unrelaxed Cell Vector:
[14.318228885531425, 0.0, 14.318228885531425, 0.0, 0.0, 14.318228885531425]
Relaxed Cell:
[[1.43101054e+01 0.00000000e+00 0.00000000e+00]
[5.38505154e-06 1.43101056e+01 0.00000000e+00]
[9.46238544e-08 5.55910488e-06 1.43101057e+01]]
Unrelaxed Cell:
[[14.31822889 0. 0. ]
[ 0. 14.31822889 0. ]
[ 0. 0. 14.31822889]]
Supercell Size:
6
Unrelaxed Cell:
[[17.18187466 0. 0. ]
[ 0. 17.18187466 0. ]
[ 0. 0. 17.18187466]]
Unrelaxed Cell Vector:
[17.18187466263771, 0.0, 17.18187466263771, 0.0, 0.0, 17.18187466263771]
Unrelaxed Cell Energy:
-1853.370583402782
Energy of Unrelaxed Cell With Vacancy:
-1853.370583402782
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:02:52 -1847.097132* 0.4996
FIRE: 1 16:02:52 -1847.122273* 0.4700
FIRE: 2 16:02:52 -1847.167078* 0.4131
FIRE: 3 16:02:52 -1847.222106* 0.3338
FIRE: 4 16:02:52 -1847.276549* 0.2390
FIRE: 5 16:02:52 -1847.321117* 0.1378
FIRE: 6 16:02:52 -1847.350337* 0.0976
FIRE: 7 16:02:52 -1847.363544* 0.0709
FIRE: 8 16:02:52 -1847.363495* 0.1061
FIRE: 9 16:02:52 -1847.364132* 0.1039
FIRE: 10 16:02:52 -1847.365357* 0.0997
FIRE: 11 16:02:52 -1847.367076* 0.0935
FIRE: 12 16:02:52 -1847.369159* 0.0854
FIRE: 13 16:02:52 -1847.371449* 0.0755
FIRE: 14 16:02:52 -1847.373779* 0.0641
FIRE: 15 16:02:52 -1847.375983* 0.0513
FIRE: 16 16:02:52 -1847.378098* 0.0360
FIRE: 17 16:02:52 -1847.379867* 0.0182
FIRE: 18 16:02:52 -1847.381013* 0.0096
FIRE: 19 16:02:52 -1847.381362* 0.0205
FIRE: 20 16:02:52 -1847.381382* 0.0203
FIRE: 21 16:02:53 -1847.381422* 0.0198
FIRE: 22 16:02:53 -1847.381479* 0.0191
FIRE: 23 16:02:53 -1847.381551* 0.0182
FIRE: 24 16:02:53 -1847.381634* 0.0170
FIRE: 25 16:02:53 -1847.381725* 0.0157
FIRE: 26 16:02:53 -1847.381819* 0.0142
FIRE: 27 16:02:53 -1847.381923* 0.0123
FIRE: 28 16:02:53 -1847.382031* 0.0101
FIRE: 29 16:02:53 -1847.382137* 0.0076
FIRE: 30 16:02:53 -1847.382232* 0.0048
FIRE: 31 16:02:53 -1847.382309* 0.0049
FIRE: 32 16:02:53 -1847.382366* 0.0055
FIRE: 33 16:02:53 -1847.382407* 0.0063
FIRE: 34 16:02:53 -1847.382442* 0.0063
FIRE: 35 16:02:53 -1847.382477* 0.0063
FIRE: 36 16:02:53 -1847.382511* 0.0060
FIRE: 37 16:02:53 -1847.382531* 0.0044
FIRE: 38 16:02:53 -1847.382534* 0.0043
FIRE: 39 16:02:53 -1847.382539* 0.0041
FIRE: 40 16:02:53 -1847.382546* 0.0038
FIRE: 41 16:02:53 -1847.382554* 0.0034
FIRE: 42 16:02:53 -1847.382563* 0.0029
FIRE: 43 16:02:53 -1847.382572* 0.0023
FIRE: 44 16:02:53 -1847.382580* 0.0017
FIRE: 45 16:02:53 -1847.382587* 0.0010
FIRE: 46 16:02:53 -1847.382591* 0.0006
Relaxation Completed. Steps: 46
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.695140
Iterations: 372
Function evaluations: 680
Current VFE: 1.6951402155607411
Energy of Supercell: -1853.370583402782
Unrelaxed Cell Volume: 5072.378346666835
Current Relaxed Cell Volume: 5067.387677475169
Current Relaxation Volume: 4.990669191665802
Current Cell:
[[1.71762377e+01 0.00000000e+00 0.00000000e+00]
[2.07357764e-05 1.71762372e+01 0.00000000e+00]
[3.12476795e-05 4.16120246e-05 1.71762385e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:03:01 -1847.385234* 0.0018
FIRE: 1 16:03:01 -1847.385234* 0.0016
FIRE: 2 16:03:02 -1847.385236* 0.0014
FIRE: 3 16:03:02 -1847.385237* 0.0010
FIRE: 4 16:03:02 -1847.385239* 0.0006
Relaxation Completed. Steps: 4
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.695135
Iterations: 331
Function evaluations: 599
Current VFE: 1.6951351663290097
Energy of Supercell: -1853.370583402782
Unrelaxed Cell Volume: 5072.378346666835
Current Relaxed Cell Volume: 5067.384968781975
Current Relaxation Volume: 4.99337788485991
Current Cell:
[[ 1.71762348e+01 0.00000000e+00 0.00000000e+00]
[ 7.63668503e-08 1.71762344e+01 0.00000000e+00]
[ 4.46374927e-08 -1.35890542e-07 1.71762349e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:03:09 -1847.385239* 0.0006
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.695135
Iterations: 112
Function evaluations: 269
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:03:13 -1847.385239* 0.0006
FIRE: 1 16:03:13 -1847.385239* 0.0005
FIRE: 2 16:03:13 -1847.385239* 0.0005
FIRE: 3 16:03:13 -1847.385240* 0.0004
FIRE: 4 16:03:13 -1847.385240* 0.0003
FIRE: 5 16:03:13 -1847.385241* 0.0002
FIRE: 6 16:03:13 -1847.385241* 0.0001
FIRE: 7 16:03:13 -1847.385241* 0.0001
FIRE: 8 16:03:13 -1847.385241* 0.0002
FIRE: 9 16:03:13 -1847.385241* 0.0002
FIRE: 10 16:03:13 -1847.385241* 0.0002
FIRE: 11 16:03:13 -1847.385241* 0.0002
FIRE: 12 16:03:13 -1847.385241* 0.0002
FIRE: 13 16:03:13 -1847.385241* 0.0002
FIRE: 14 16:03:13 -1847.385241* 0.0002
FIRE: 15 16:03:13 -1847.385241* 0.0001
FIRE: 16 16:03:13 -1847.385241* 0.0001
FIRE: 17 16:03:13 -1847.385241* 0.0001
FIRE: 18 16:03:13 -1847.385241* 0.0001
FIRE: 19 16:03:13 -1847.385241* 0.0000
FIRE: 20 16:03:13 -1847.385241* 0.0000
Optimization terminated successfully.
Current function value: 1.695132
Iterations: 165
Function evaluations: 410
---------------
Calculation Completed.
Number Of Atoms in Supercell: 432
Vacancy Formation Energy (relaxed): 1.6951324357894464
Vacancy Formation Energy (unrelaxed): 1.9832420902894228
Unrelaxed Cell Volume: 5072.378346666835
Relaxed Cell Volume: 5067.384968781975
Relaxation Volume: 4.99337788485991
Relaxed Cell Vector:
[17.176234074300417, 7.624656662615073e-08, 17.176233670581873, 4.566873697105164e-08, -1.3621640495006057e-07, 17.176233617295274]
Unrelaxed Cell Vector:
[17.18187466263771, 0.0, 17.18187466263771, 0.0, 0.0, 17.18187466263771]
Relaxed Cell:
[[ 1.71762341e+01 0.00000000e+00 0.00000000e+00]
[ 7.62465666e-08 1.71762337e+01 0.00000000e+00]
[ 4.56687370e-08 -1.36216405e-07 1.71762336e+01]]
Unrelaxed Cell:
[[17.18187466 0. 0. ]
[ 0. 17.18187466 0. ]
[ 0. 0. 17.18187466]]
Supercell Size:
7
Unrelaxed Cell:
[[20.04552044 0. 0. ]
[ 0. 20.04552044 0. ]
[ 0. 0. 20.04552044]]
Unrelaxed Cell Vector:
[20.045520439743996, 0.0, 20.045520439743996, 0.0, 0.0, 20.045520439743996]
Unrelaxed Cell Energy:
-2943.0838430886265
Energy of Unrelaxed Cell With Vacancy:
-2943.0838430886265
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:03:18 -2936.810391* 0.4996
FIRE: 1 16:03:18 -2936.835533* 0.4700
FIRE: 2 16:03:18 -2936.880338* 0.4131
FIRE: 3 16:03:18 -2936.935366* 0.3338
FIRE: 4 16:03:18 -2936.989809* 0.2390
FIRE: 5 16:03:18 -2937.034377* 0.1378
FIRE: 6 16:03:18 -2937.063597* 0.0976
FIRE: 7 16:03:18 -2937.076804* 0.0709
FIRE: 8 16:03:18 -2937.076761* 0.1061
FIRE: 9 16:03:18 -2937.077399* 0.1039
FIRE: 10 16:03:18 -2937.078625* 0.0997
FIRE: 11 16:03:18 -2937.080347* 0.0935
FIRE: 12 16:03:18 -2937.082433* 0.0854
FIRE: 13 16:03:18 -2937.084729* 0.0755
FIRE: 14 16:03:18 -2937.087067* 0.0641
FIRE: 15 16:03:18 -2937.089283* 0.0513
FIRE: 16 16:03:18 -2937.091416* 0.0360
FIRE: 17 16:03:18 -2937.093216* 0.0182
FIRE: 18 16:03:18 -2937.094416* 0.0096
FIRE: 19 16:03:18 -2937.094861* 0.0204
FIRE: 20 16:03:18 -2937.094884* 0.0202
FIRE: 21 16:03:18 -2937.094930* 0.0197
FIRE: 22 16:03:18 -2937.094997* 0.0190
FIRE: 23 16:03:18 -2937.095081* 0.0181
FIRE: 24 16:03:19 -2937.095179* 0.0169
FIRE: 25 16:03:19 -2937.095288* 0.0156
FIRE: 26 16:03:19 -2937.095403* 0.0141
FIRE: 27 16:03:19 -2937.095533* 0.0123
FIRE: 28 16:03:19 -2937.095673* 0.0102
FIRE: 29 16:03:19 -2937.095818* 0.0077
FIRE: 30 16:03:19 -2937.095960* 0.0050
FIRE: 31 16:03:19 -2937.096092* 0.0053
FIRE: 32 16:03:19 -2937.096211* 0.0058
FIRE: 33 16:03:19 -2937.096321* 0.0065
FIRE: 34 16:03:19 -2937.096426* 0.0065
FIRE: 35 16:03:19 -2937.096533* 0.0058
FIRE: 36 16:03:19 -2937.096633* 0.0053
FIRE: 37 16:03:19 -2937.096705* 0.0034
FIRE: 38 16:03:19 -2937.096716* 0.0025
FIRE: 39 16:03:19 -2937.096718* 0.0023
FIRE: 40 16:03:19 -2937.096721* 0.0021
FIRE: 41 16:03:19 -2937.096726* 0.0017
FIRE: 42 16:03:19 -2937.096732* 0.0012
FIRE: 43 16:03:19 -2937.096737* 0.0010
FIRE: 44 16:03:19 -2937.096743* 0.0010
Relaxation Completed. Steps: 44
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.695223
Iterations: 459
Function evaluations: 798
Current VFE: 1.69522288748567
Energy of Supercell: -2943.0838430886265
Unrelaxed Cell Volume: 8054.748948642244
Current Relaxed Cell Volume: 8049.755656926781
Current Relaxation Volume: 4.993291715462874
Current Cell:
[[ 2.00413770e+01 0.00000000e+00 0.00000000e+00]
[ 3.14431372e-07 2.00413777e+01 0.00000000e+00]
[-5.62167439e-08 4.85470329e-07 2.00413774e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:03:33 -2937.098411* 0.0010
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.695223
Iterations: 92
Function evaluations: 244
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:03:37 -2937.098411* 0.0010
FIRE: 1 16:03:37 -2937.098412* 0.0009
FIRE: 2 16:03:37 -2937.098414* 0.0009
FIRE: 3 16:03:37 -2937.098418* 0.0008
FIRE: 4 16:03:38 -2937.098421* 0.0007
FIRE: 5 16:03:38 -2937.098424* 0.0005
FIRE: 6 16:03:38 -2937.098427* 0.0005
FIRE: 7 16:03:38 -2937.098429* 0.0004
FIRE: 8 16:03:38 -2937.098431* 0.0004
FIRE: 9 16:03:38 -2937.098432* 0.0003
FIRE: 10 16:03:38 -2937.098432* 0.0003
FIRE: 11 16:03:38 -2937.098432* 0.0003
FIRE: 12 16:03:38 -2937.098432* 0.0003
FIRE: 13 16:03:38 -2937.098432* 0.0003
FIRE: 14 16:03:38 -2937.098432* 0.0003
FIRE: 15 16:03:38 -2937.098432* 0.0002
FIRE: 16 16:03:38 -2937.098432* 0.0002
FIRE: 17 16:03:38 -2937.098432* 0.0002
FIRE: 18 16:03:38 -2937.098432* 0.0001
FIRE: 19 16:03:38 -2937.098433* 0.0001
FIRE: 20 16:03:38 -2937.098433* 0.0001
Optimization terminated successfully.
Current function value: 1.695201
Iterations: 163
Function evaluations: 394
---------------
Calculation Completed.
Number Of Atoms in Supercell: 686
Vacancy Formation Energy (relaxed): 1.695200864749495
Vacancy Formation Energy (unrelaxed): 1.983242090288968
Unrelaxed Cell Volume: 8054.748948642244
Relaxed Cell Volume: 8049.755656926781
Relaxation Volume: 4.993291715462874
Relaxed Cell Vector:
[20.04137756755285, 3.073012643163719e-07, 20.04137618436331, -5.843432340254404e-08, 4.9807271495921e-07, 20.04137702396805]
Unrelaxed Cell Vector:
[20.045520439743996, 0.0, 20.045520439743996, 0.0, 0.0, 20.045520439743996]
Relaxed Cell:
[[ 2.00413776e+01 0.00000000e+00 0.00000000e+00]
[ 3.07301264e-07 2.00413762e+01 0.00000000e+00]
[-5.84343234e-08 4.98072715e-07 2.00413770e+01]]
Unrelaxed Cell:
[[20.04552044 0. 0. ]
[ 0. 20.04552044 0. ]
[ 0. 0. 20.04552044]]
[Calculation Results Summary]
Sizes: [5, 6, 7]
Unrelaxed Formation Energy By Size:
[1.9832420902878312, 1.9832420902894228, 1.983242090288968]
Formation Energy By Size:
[1.6954946885648496, 1.6951324357894464, 1.695200864749495]
Relaxation Volume By Size:
[4.9896846352176, 4.99337788485991, 4.993291715462874]
[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: [1.98324209 1.98324209]
Fitting Results: (array([ 1.98324209e+00, -4.72187188e-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: [1.69549469 1.69513244]
Fitting Results: (array([1.69463484, 0.10748159]), array([], dtype=float64), 2, array([1.41424176, 0.00238316]))
Fit with Size: [5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [4.98968464 4.99337788]
Fitting Results: (array([ 4.99845103, -1.09579934]), 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: [1.98324209 1.98324209]
Fitting Results: (array([1.98324209e+00, 2.65440851e-10]), 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: [1.69513244 1.69520086]
Fitting Results: (array([ 1.69531725, -0.03991941]), 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: [4.99337788 4.99329172]
Fitting Results: (array([4.99314516, 0.05026865]), 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: [1.98324209 1.98324209 1.98324209]
Fitting Results: (array([ 1.98324209e+00, -2.58060647e-10]), array([4.52024483e-25]), 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: [1.69549469 1.69513244 1.69520086]
Fitting Results: (array([1.69494076, 0.06469639]), array([1.80624894e-08]), 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: [4.98968464 4.99337788 4.99329172]
Fitting Results: (array([ 4.99607242, -0.76313707]), array([1.09193682e-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: [1.98324209 1.98324209 1.98324209]
Fitting Results: (array([ 1.98324209e+00, 4.22007029e-09, -1.90903344e-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: [1.69549469 1.69513244 1.69520086]
Fitting Results: (array([ 1.69603268, -0.83047174, 3.81611416]), 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: [4.98968464 4.99337788 4.99329172]
Fitting Results: (array([ 4.98758255, 6.19694827, -29.67094038]), 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: [1.98324209 1.98324209 1.98324209]
Fitting Results: (array([ 1.98324209e+00, 2.06935101e-09, -4.47526384e-08]), 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: [1.69549469 1.69513244 1.69520086]
Fitting Results: (array([ 1.69583637, -0.40054788, 8.94595002]), 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: [4.98968464 4.99337788 4.99329172]
Fitting Results: (array([ 4.98910892, 2.85421668, -69.55629165]), 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: [1.98324209 1.98324209 1.98324209]
Fitting Results: (array([ 1.98324209e+00, 1.35950484e-09, -1.45024123e-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: [1.69549469 1.69513244 1.69520086]
Fitting Results: (array([ 1.69570854, -0.25865125, 28.98999035]), 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: [4.98968464 4.99337788 4.99329172]
Fitting Results: (array([ 4.9901028 , 1.75094612, -225.40213382]), 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:
[[1.9832420902916095, 1.9832420902881942], [1.9832420902900787], [1.9832420902846153], [1.9832420902855978], [1.983242090286238]]
Formation Energy Fits By Size:
[[1.694634835823233, 1.6953172478626475], [1.6949407594834653], [1.6960326798394545], [1.6958363675721426], [1.695708539169653]]
Relaxation Volume Fits By Size:
[[4.998451029972976, 4.993145159637993], [4.996072421185557], [4.987582553641641], [4.989108915099767], [4.990102802794543]]
[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" 1.9832420902881942
"source-unit" "eV"
"source-std-uncert-value" 2.2022736175131577e-05
}
"host-cauchy-stress" {
"source-value" [
0
0
0
0
0
0
]
"source-unit" "GPa"
}
"host-removed-atom" {
"source-value" 1
}
"host-short-name" {
"source-value" [
"bcc"
]
}
"host-a" {
"source-value" 2.863645777106285
"source-unit" "angstrom"
}
"host-b" {
"source-value" 2.863645777106285
"source-unit" "angstrom"
}
"host-c" {
"source-value" 2.863645777106285
"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" [
"2a"
]
}
"host-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"host-wyckoff-species" {
"source-value" [
"Fe"
]
}
"reservoir-cohesive-potential-energy" {
"source-value" 4.290209683802649
"source-unit" "eV"
}
"reservoir-short-name" {
"source-value" [
"bcc"
]
}
"reservoir-cauchy-stress" {
"source-value" [
0.0
0.0
0.0
0.0
0.0
0.0
]
"source-unit" "GPa"
}
"reservoir-a" {
"source-value" 2.863645777106285
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 2.863645777106285
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 2.863645777106285
"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" [
"2a"
]
}
"reservoir-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"reservoir-wyckoff-species" {
"source-value" [
"Fe"
]
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt"
"instance-id" 2
"relaxed-formation-potential-energy" {
"source-value" 1.6953172478626475
"source-unit" "eV"
"source-std-uncert-value" 0.0007157708532391002
}
"host-cauchy-stress" {
"source-value" [
0
0
0
0
0
0
]
"source-unit" "GPa"
}
"host-removed-atom" {
"source-value" 1
}
"host-short-name" {
"source-value" [
"bcc"
]
}
"host-a" {
"source-value" 2.863645777106285
"source-unit" "angstrom"
}
"host-b" {
"source-value" 2.863645777106285
"source-unit" "angstrom"
}
"host-c" {
"source-value" 2.863645777106285
"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" [
"2a"
]
}
"host-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"host-wyckoff-species" {
"source-value" [
"Fe"
]
}
"reservoir-cohesive-potential-energy" {
"source-value" 4.290209683802649
"source-unit" "eV"
}
"reservoir-short-name" {
"source-value" [
"bcc"
]
}
"reservoir-cauchy-stress" {
"source-value" [
0.0
0.0
0.0
0.0
0.0
0.0
]
"source-unit" "GPa"
}
"reservoir-a" {
"source-value" 2.863645777106285
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 2.863645777106285
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 2.863645777106285
"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" [
"2a"
]
}
"reservoir-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"reservoir-wyckoff-species" {
"source-value" [
"Fe"
]
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt"
"instance-id" 3
"relaxation-volume" {
"source-value" 4.993145159637993
"source-unit" "angstrom^3"
"source-std-uncert-value" 0.005590000320734235
}
"host-cauchy-stress" {
"source-value" [
0
0
0
0
0
0
]
"source-unit" "GPa"
}
"host-removed-atom" {
"source-value" 1
}
"host-short-name" {
"source-value" [
"bcc"
]
}
"host-a" {
"source-value" 2.863645777106285
"source-unit" "angstrom"
}
"host-b" {
"source-value" 2.863645777106285
"source-unit" "angstrom"
}
"host-c" {
"source-value" 2.863645777106285
"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" [
"2a"
]
}
"host-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"host-wyckoff-species" {
"source-value" [
"Fe"
]
}
}
]