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: Na bcc Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 [4.373279646039009]
CELL_SIZE_MIN: 5
CELL_SIZE_MAX: 7
Smallest System Size: 250
Largest System Size: 686
[Calculation]
Supercell Size:
5
Unrelaxed Cell:
[[21.86639823 0. 0. ]
[ 0. 21.86639823 0. ]
[ 0. 0. 21.86639823]]
Unrelaxed Cell Vector:
[21.866398230195045, 0.0, 21.866398230195045, 0.0, 0.0, 21.866398230195045]
Unrelaxed Cell Energy:
-283.2009191521612
Energy of Unrelaxed Cell With Vacancy:
-283.2009191521612
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 14:06:42 -280.935312* 0.1085
FIRE: 1 14:06:42 -280.936947* 0.1075
FIRE: 2 14:06:42 -280.940148* 0.1055
FIRE: 3 14:06:42 -280.944783* 0.1025
FIRE: 4 14:06:42 -280.950662* 0.0986
FIRE: 5 14:06:43 -280.957553* 0.0939
FIRE: 6 14:06:43 -280.965198* 0.0884
FIRE: 7 14:06:43 -280.973327* 0.0823
FIRE: 8 14:06:43 -280.982561* 0.0749
FIRE: 9 14:06:43 -280.992672* 0.0663
FIRE: 10 14:06:44 -281.003282* 0.0562
FIRE: 11 14:06:44 -281.013859* 0.0448
FIRE: 12 14:06:44 -281.023738* 0.0324
FIRE: 13 14:06:44 -281.032163* 0.0281
FIRE: 14 14:06:44 -281.038337* 0.0225
FIRE: 15 14:06:44 -281.041564* 0.0202
FIRE: 16 14:06:45 -281.041584* 0.0221
FIRE: 17 14:06:45 -281.041764* 0.0217
FIRE: 18 14:06:45 -281.042111* 0.0211
FIRE: 19 14:06:46 -281.042603* 0.0202
FIRE: 20 14:06:46 -281.043206* 0.0190
FIRE: 21 14:06:46 -281.043880* 0.0175
FIRE: 22 14:06:46 -281.044583* 0.0157
FIRE: 23 14:06:47 -281.045275* 0.0136
FIRE: 24 14:06:47 -281.045979* 0.0110
FIRE: 25 14:06:47 -281.046633* 0.0079
FIRE: 26 14:06:48 -281.047161* 0.0047
FIRE: 27 14:06:48 -281.047482* 0.0042
FIRE: 28 14:06:48 -281.047546* 0.0040
FIRE: 29 14:06:48 -281.047552* 0.0040
FIRE: 30 14:06:48 -281.047564* 0.0038
FIRE: 31 14:06:49 -281.047581* 0.0037
FIRE: 32 14:06:49 -281.047602* 0.0034
FIRE: 33 14:06:49 -281.047626* 0.0032
FIRE: 34 14:06:49 -281.047652* 0.0028
FIRE: 35 14:06:50 -281.047679* 0.0025
FIRE: 36 14:06:50 -281.047708* 0.0020
FIRE: 37 14:06:50 -281.047737* 0.0018
FIRE: 38 14:06:50 -281.047764* 0.0016
FIRE: 39 14:06:50 -281.047785* 0.0013
FIRE: 40 14:06:51 -281.047799* 0.0009
Relaxation Completed. Steps: 40
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.019903
Iterations: 344
Function evaluations: 636
Current VFE: 1.019903026937527
Energy of Supercell: -283.2009191521612
Unrelaxed Cell Volume: 10455.185908098445
Current Relaxed Cell Volume: 10446.433625923057
Current Relaxation Volume: 8.752282175388245
Current Cell:
[[2.18602946e+01 0.00000000e+00 0.00000000e+00]
[3.81641241e-05 2.18602945e+01 0.00000000e+00]
[2.11086359e-05 7.96480079e-05 2.18602957e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 14:10:41 -281.048212* 0.0016
FIRE: 1 14:10:42 -281.048213* 0.0016
FIRE: 2 14:10:42 -281.048214* 0.0016
FIRE: 3 14:10:42 -281.048216* 0.0015
FIRE: 4 14:10:43 -281.048218* 0.0015
FIRE: 5 14:10:43 -281.048220* 0.0014
FIRE: 6 14:10:43 -281.048223* 0.0013
FIRE: 7 14:10:43 -281.048226* 0.0012
FIRE: 8 14:10:44 -281.048230* 0.0011
FIRE: 9 14:10:44 -281.048234* 0.0010
Relaxation Completed. Steps: 9
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.019882
Iterations: 290
Function evaluations: 552
Current VFE: 1.0198817345157636
Energy of Supercell: -283.2009191521612
Unrelaxed Cell Volume: 10455.185908098445
Current Relaxed Cell Volume: 10446.385214183572
Current Relaxation Volume: 8.800693914872681
Current Cell:
[[2.18602616e+01 0.00000000e+00 0.00000000e+00]
[1.33185153e-05 2.18602610e+01 0.00000000e+00]
[3.43825667e-05 1.34679063e-06 2.18602608e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 14:13:38 -281.048234* 0.0010
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.019882
Iterations: 213
Function evaluations: 432
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 14:15:47 -281.048234* 0.0010
FIRE: 1 14:15:47 -281.048234* 0.0010
FIRE: 2 14:15:47 -281.048235* 0.0010
FIRE: 3 14:15:47 -281.048235* 0.0010
FIRE: 4 14:15:48 -281.048236* 0.0009
FIRE: 5 14:15:48 -281.048238* 0.0009
FIRE: 6 14:15:48 -281.048239* 0.0009
FIRE: 7 14:15:48 -281.048241* 0.0009
FIRE: 8 14:15:49 -281.048243* 0.0008
FIRE: 9 14:15:49 -281.048245* 0.0008
FIRE: 10 14:15:49 -281.048248* 0.0007
FIRE: 11 14:15:49 -281.048251* 0.0006
FIRE: 12 14:15:50 -281.048255* 0.0006
FIRE: 13 14:15:50 -281.048258* 0.0005
FIRE: 14 14:15:50 -281.048261* 0.0003
FIRE: 15 14:15:50 -281.048264* 0.0002
FIRE: 16 14:15:51 -281.048266* 0.0001
FIRE: 17 14:15:51 -281.048267* 0.0001
FIRE: 18 14:15:51 -281.048267* 0.0001
FIRE: 19 14:15:51 -281.048267* 0.0000
FIRE: 20 14:15:51 -281.048267* 0.0000
Optimization terminated successfully.
Current function value: 1.019848
Iterations: 223
Function evaluations: 502
---------------
Calculation Completed.
Number Of Atoms in Supercell: 250
Vacancy Formation Energy (relaxed): 1.0198482662754031
Vacancy Formation Energy (unrelaxed): 1.132803676608944
Unrelaxed Cell Volume: 10455.185908098445
Relaxed Cell Volume: 10446.385214183572
Relaxation Volume: 8.800693914872681
Relaxed Cell Vector:
[21.86015347686336, 1.3453592676254026e-05, 21.86015380679779, 3.4111939180737886e-05, 1.3782498365344457e-06, 21.86015332972937]
Unrelaxed Cell Vector:
[21.866398230195045, 0.0, 21.866398230195045, 0.0, 0.0, 21.866398230195045]
Relaxed Cell:
[[2.18601535e+01 0.00000000e+00 0.00000000e+00]
[1.34535927e-05 2.18601538e+01 0.00000000e+00]
[3.41119392e-05 1.37824984e-06 2.18601533e+01]]
Unrelaxed Cell:
[[21.86639823 0. 0. ]
[ 0. 21.86639823 0. ]
[ 0. 0. 21.86639823]]
Supercell Size:
6
Unrelaxed Cell:
[[26.23967788 0. 0. ]
[ 0. 26.23967788 0. ]
[ 0. 0. 26.23967788]]
Unrelaxed Cell Vector:
[26.239677876234055, 0.0, 26.239677876234055, 0.0, 0.0, 26.239677876234055]
Unrelaxed Cell Energy:
-489.37118829495796
Energy of Unrelaxed Cell With Vacancy:
-489.37118829495796
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 14:17:40 -487.105581* 0.1085
FIRE: 1 14:17:40 -487.107216* 0.1075
FIRE: 2 14:17:40 -487.110418* 0.1055
FIRE: 3 14:17:41 -487.115052* 0.1025
FIRE: 4 14:17:41 -487.120931* 0.0986
FIRE: 5 14:17:41 -487.127822* 0.0939
FIRE: 6 14:17:41 -487.135468* 0.0884
FIRE: 7 14:17:42 -487.143596* 0.0823
FIRE: 8 14:17:42 -487.152830* 0.0749
FIRE: 9 14:17:42 -487.162941* 0.0663
FIRE: 10 14:17:43 -487.173552* 0.0562
FIRE: 11 14:17:43 -487.184130* 0.0448
FIRE: 12 14:17:43 -487.194010* 0.0324
FIRE: 13 14:17:43 -487.202436* 0.0281
FIRE: 14 14:17:44 -487.208607* 0.0225
FIRE: 15 14:17:44 -487.211822* 0.0202
FIRE: 16 14:17:44 -487.211826* 0.0220
FIRE: 17 14:17:44 -487.212007* 0.0217
FIRE: 18 14:17:44 -487.212357* 0.0211
FIRE: 19 14:17:45 -487.212852* 0.0202
FIRE: 20 14:17:45 -487.213460* 0.0190
FIRE: 21 14:17:45 -487.214142* 0.0175
FIRE: 22 14:17:45 -487.214857* 0.0157
FIRE: 23 14:17:46 -487.215564* 0.0136
FIRE: 24 14:17:46 -487.216293* 0.0111
FIRE: 25 14:17:46 -487.216985* 0.0080
FIRE: 26 14:17:46 -487.217571* 0.0048
FIRE: 27 14:17:46 -487.217977* 0.0046
FIRE: 28 14:17:46 -487.218158* 0.0038
FIRE: 29 14:17:47 -487.218120* 0.0071
FIRE: 30 14:17:47 -487.218132* 0.0070
FIRE: 31 14:17:47 -487.218157* 0.0067
FIRE: 32 14:17:47 -487.218192* 0.0064
FIRE: 33 14:17:47 -487.218236* 0.0059
FIRE: 34 14:17:47 -487.218285* 0.0054
FIRE: 35 14:17:47 -487.218339* 0.0048
FIRE: 36 14:17:48 -487.218392* 0.0041
FIRE: 37 14:17:48 -487.218449* 0.0035
FIRE: 38 14:17:48 -487.218505* 0.0030
FIRE: 39 14:17:48 -487.218555* 0.0024
FIRE: 40 14:17:49 -487.218591* 0.0016
FIRE: 41 14:17:49 -487.218611* 0.0012
FIRE: 42 14:17:49 -487.218615* 0.0018
FIRE: 43 14:17:49 -487.218616* 0.0017
FIRE: 44 14:17:49 -487.218619* 0.0017
FIRE: 45 14:17:49 -487.218621* 0.0016
FIRE: 46 14:17:49 -487.218625* 0.0015
FIRE: 47 14:17:49 -487.218630* 0.0014
FIRE: 48 14:17:50 -487.218634* 0.0012
FIRE: 49 14:17:50 -487.218639* 0.0011
FIRE: 50 14:17:50 -487.218645* 0.0010
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.019494
Iterations: 342
Function evaluations: 639
Current VFE: 1.0194944577806382
Energy of Supercell: -489.37118829495796
Unrelaxed Cell Volume: 18066.56124919413
Current Relaxed Cell Volume: 18057.721759064607
Current Relaxation Volume: 8.839490129521437
Current Cell:
[[ 2.62353965e+01 0.00000000e+00 0.00000000e+00]
[-2.31464309e-06 2.62353984e+01 0.00000000e+00]
[ 1.70071388e-06 6.27893242e-07 2.62353983e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 14:20:15 -487.218890* 0.0011
FIRE: 1 14:20:16 -487.218891* 0.0011
FIRE: 2 14:20:16 -487.218892* 0.0011
FIRE: 3 14:20:16 -487.218893* 0.0010
FIRE: 4 14:20:16 -487.218896* 0.0010
FIRE: 5 14:20:17 -487.218898* 0.0010
Relaxation Completed. Steps: 5
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.019487
Iterations: 149
Function evaluations: 325
Current VFE: 1.0194865326019453
Energy of Supercell: -489.37118829495796
Unrelaxed Cell Volume: 18066.56124919413
Current Relaxed Cell Volume: 18057.71344998202
Current Relaxation Volume: 8.84779921210793
Current Cell:
[[ 2.62353931e+01 0.00000000e+00 0.00000000e+00]
[-2.35863211e-06 2.62353942e+01 0.00000000e+00]
[ 1.67086471e-06 6.43767969e-07 2.62353938e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 14:21:22 -487.218898* 0.0010
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.019487
Iterations: 116
Function evaluations: 285
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 14:22:08 -487.218898* 0.0010
FIRE: 1 14:22:08 -487.218899* 0.0010
FIRE: 2 14:22:08 -487.218899* 0.0010
FIRE: 3 14:22:08 -487.218901* 0.0010
FIRE: 4 14:22:08 -487.218902* 0.0009
FIRE: 5 14:22:09 -487.218904* 0.0009
FIRE: 6 14:22:09 -487.218907* 0.0009
FIRE: 7 14:22:09 -487.218909* 0.0009
FIRE: 8 14:22:09 -487.218912* 0.0008
FIRE: 9 14:22:09 -487.218915* 0.0008
FIRE: 10 14:22:09 -487.218919* 0.0007
FIRE: 11 14:22:09 -487.218923* 0.0006
FIRE: 12 14:22:09 -487.218927* 0.0005
FIRE: 13 14:22:10 -487.218932* 0.0005
FIRE: 14 14:22:10 -487.218936* 0.0005
FIRE: 15 14:22:10 -487.218941* 0.0004
FIRE: 16 14:22:10 -487.218945* 0.0003
FIRE: 17 14:22:10 -487.218948* 0.0002
FIRE: 18 14:22:11 -487.218949* 0.0001
FIRE: 19 14:22:11 -487.218949* 0.0001
FIRE: 20 14:22:11 -487.218949* 0.0001
Optimization terminated successfully.
Current function value: 1.019436
Iterations: 200
Function evaluations: 468
---------------
Calculation Completed.
Number Of Atoms in Supercell: 432
Vacancy Formation Energy (relaxed): 1.0194356839568286
Vacancy Formation Energy (unrelaxed): 1.1328036766088303
Unrelaxed Cell Volume: 18066.56124919413
Relaxed Cell Volume: 18057.71344998202
Relaxation Volume: 8.84779921210793
Relaxed Cell Vector:
[26.23531462265044, -2.425294099061626e-06, 26.23531434280342, 1.6526504676353948e-06, 6.511887330197559e-07, 26.235313748101916]
Unrelaxed Cell Vector:
[26.239677876234055, 0.0, 26.239677876234055, 0.0, 0.0, 26.239677876234055]
Relaxed Cell:
[[ 2.62353146e+01 0.00000000e+00 0.00000000e+00]
[-2.42529410e-06 2.62353143e+01 0.00000000e+00]
[ 1.65265047e-06 6.51188733e-07 2.62353137e+01]]
Unrelaxed Cell:
[[26.23967788 0. 0. ]
[ 0. 26.23967788 0. ]
[ 0. 0. 26.23967788]]
Supercell Size:
7
Unrelaxed Cell:
[[30.61295752 0. 0. ]
[ 0. 30.61295752 0. ]
[ 0. 0. 30.61295752]]
Unrelaxed Cell Vector:
[30.612957522273064, 0.0, 30.612957522273064, 0.0, 0.0, 30.612957522273064]
Unrelaxed Cell Energy:
-777.103322153613
Energy of Unrelaxed Cell With Vacancy:
-777.103322153613
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 14:23:24 -774.837715* 0.1085
FIRE: 1 14:23:24 -774.839350* 0.1075
FIRE: 2 14:23:24 -774.842551* 0.1055
FIRE: 3 14:23:24 -774.847186* 0.1025
FIRE: 4 14:23:25 -774.853065* 0.0986
FIRE: 5 14:23:25 -774.859956* 0.0939
FIRE: 6 14:23:25 -774.867601* 0.0884
FIRE: 7 14:23:25 -774.875730* 0.0823
FIRE: 8 14:23:25 -774.884964* 0.0749
FIRE: 9 14:23:25 -774.895075* 0.0663
FIRE: 10 14:23:26 -774.905686* 0.0562
FIRE: 11 14:23:26 -774.916263* 0.0448
FIRE: 12 14:23:26 -774.926144* 0.0324
FIRE: 13 14:23:26 -774.934570* 0.0281
FIRE: 14 14:23:26 -774.940741* 0.0225
FIRE: 15 14:23:26 -774.943956* 0.0202
FIRE: 16 14:23:27 -774.943958* 0.0220
FIRE: 17 14:23:27 -774.944139* 0.0217
FIRE: 18 14:23:27 -774.944488* 0.0211
FIRE: 19 14:23:27 -774.944983* 0.0202
FIRE: 20 14:23:27 -774.945590* 0.0190
FIRE: 21 14:23:27 -774.946272* 0.0175
FIRE: 22 14:23:27 -774.946986* 0.0157
FIRE: 23 14:23:27 -774.947693* 0.0136
FIRE: 24 14:23:28 -774.948421* 0.0111
FIRE: 25 14:23:28 -774.949114* 0.0080
FIRE: 26 14:23:28 -774.949701* 0.0047
FIRE: 27 14:23:28 -774.950114* 0.0045
FIRE: 28 14:23:28 -774.950307* 0.0038
FIRE: 29 14:23:28 -774.950295* 0.0071
FIRE: 30 14:23:29 -774.950308* 0.0070
FIRE: 31 14:23:29 -774.950335* 0.0067
FIRE: 32 14:23:29 -774.950373* 0.0064
FIRE: 33 14:23:29 -774.950420* 0.0059
FIRE: 34 14:23:29 -774.950475* 0.0054
FIRE: 35 14:23:30 -774.950533* 0.0048
FIRE: 36 14:23:30 -774.950593* 0.0041
FIRE: 37 14:23:30 -774.950657* 0.0035
FIRE: 38 14:23:30 -774.950722* 0.0030
FIRE: 39 14:23:30 -774.950782* 0.0024
FIRE: 40 14:23:31 -774.950831* 0.0017
FIRE: 41 14:23:31 -774.950866* 0.0012
FIRE: 42 14:23:31 -774.950886* 0.0018
FIRE: 43 14:23:31 -774.950898* 0.0023
FIRE: 44 14:23:31 -774.950911* 0.0025
FIRE: 45 14:23:31 -774.950930* 0.0024
FIRE: 46 14:23:31 -774.950959* 0.0019
FIRE: 47 14:23:32 -774.950987* 0.0014
FIRE: 48 14:23:32 -774.951002* 0.0009
Relaxation Completed. Steps: 48
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.019353
Iterations: 439
Function evaluations: 792
Current VFE: 1.0193529606227685
Energy of Supercell: -777.103322153613
Unrelaxed Cell Volume: 28689.03013182216
Current Relaxed Cell Volume: 28679.94563808175
Current Relaxation Volume: 9.084493740410835
Current Cell:
[[3.06097260e+01 0.00000000e+00 0.00000000e+00]
[1.65840773e-07 3.06097261e+01 0.00000000e+00]
[1.15872914e-07 4.43405104e-07 3.06097257e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 14:25:03 -774.951166* 0.0006
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.019353
Iterations: 106
Function evaluations: 275
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 14:25:30 -774.951166* 0.0006
FIRE: 1 14:25:30 -774.951166* 0.0006
FIRE: 2 14:25:30 -774.951167* 0.0006
FIRE: 3 14:25:30 -774.951169* 0.0006
FIRE: 4 14:25:30 -774.951171* 0.0006
FIRE: 5 14:25:30 -774.951174* 0.0006
FIRE: 6 14:25:30 -774.951177* 0.0005
FIRE: 7 14:25:31 -774.951180* 0.0005
FIRE: 8 14:25:31 -774.951183* 0.0005
FIRE: 9 14:25:31 -774.951186* 0.0004
FIRE: 10 14:25:31 -774.951190* 0.0004
FIRE: 11 14:25:31 -774.951192* 0.0003
FIRE: 12 14:25:31 -774.951194* 0.0003
FIRE: 13 14:25:31 -774.951195* 0.0002
FIRE: 14 14:25:32 -774.951196* 0.0002
FIRE: 15 14:25:32 -774.951196* 0.0002
FIRE: 16 14:25:32 -774.951196* 0.0002
FIRE: 17 14:25:32 -774.951196* 0.0002
FIRE: 18 14:25:32 -774.951196* 0.0002
FIRE: 19 14:25:32 -774.951196* 0.0002
FIRE: 20 14:25:32 -774.951197* 0.0002
Optimization terminated successfully.
Current function value: 1.019322
Iterations: 186
Function evaluations: 446
---------------
Calculation Completed.
Number Of Atoms in Supercell: 686
Vacancy Formation Energy (relaxed): 1.01932194693768
Vacancy Formation Energy (unrelaxed): 1.1328036766090008
Unrelaxed Cell Volume: 28689.03013182216
Relaxed Cell Volume: 28679.94563808175
Relaxation Volume: 9.084493740410835
Relaxed Cell Vector:
[30.609743347173364, 1.6917815255669663e-07, 30.60974426338398, 1.1771295801672073e-07, 4.408773044985821e-07, 30.609744256222704]
Unrelaxed Cell Vector:
[30.612957522273064, 0.0, 30.612957522273064, 0.0, 0.0, 30.612957522273064]
Relaxed Cell:
[[3.06097433e+01 0.00000000e+00 0.00000000e+00]
[1.69178153e-07 3.06097443e+01 0.00000000e+00]
[1.17712958e-07 4.40877304e-07 3.06097443e+01]]
Unrelaxed Cell:
[[30.61295752 0. 0. ]
[ 0. 30.61295752 0. ]
[ 0. 0. 30.61295752]]
[Calculation Results Summary]
Sizes: [5, 6, 7]
Unrelaxed Formation Energy By Size:
[1.132803676608944, 1.1328036766088303, 1.1328036766090008]
Formation Energy By Size:
[1.0198482662754031, 1.0194356839568286, 1.01932194693768]
Relaxation Volume By Size:
[8.800693914872681, 8.84779921210793, 9.084493740410835]
[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: [1.13280368 1.13280368]
Fitting Results: (array([1.13280368e+00, 3.36344857e-11]), 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: [1.01984827 1.01943568]
Fitting Results: (array([1.01886895, 0.12241453]), array([], dtype=float64), 2, array([1.41424176, 0.00238316]))
Fit with Size: [5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [8.80069391 8.84779921]
Fitting Results: (array([ 8.91250429, -13.97629698]), 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: [1.13280368 1.13280368]
Fitting Results: (array([ 1.13280368e+00, -9.94716224e-11]), 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: [1.01943568 1.01932195]
Fitting Results: (array([1.0191285 , 0.06635077]), 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: [8.84779921 9.08449374]
Fitting Results: (array([ 9.48706081, -138.08050561]), 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: [1.13280368 1.13280368 1.13280368]
Fitting Results: (array([ 1.13280368e+00, -4.92779393e-12]), array([1.47552664e-26]), 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: [1.01984827 1.01943568 1.01932195]
Fitting Results: (array([1.01898531, 0.10614124]), array([2.6130107e-09]), 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: [8.80069391 8.84779921 9.08449374]
Fitting Results: (array([ 9.17007658, -49.99928008]), array([0.01280412]), 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: [1.13280368 1.13280368 1.13280368]
Fitting Results: (array([ 1.13280368e+00, -8.14003833e-10, 3.44910237e-09]), 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: [1.01984827 1.01943568 1.01932195]
Fitting Results: (array([ 1.01940062, -0.23433468, 1.45145358]), 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: [8.80069391 8.84779921 9.08449374]
Fitting Results: (array([ 10.08941846, -803.68570162, 3212.97567015]), 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: [1.13280368 1.13280368 1.13280368]
Fitting Results: (array([ 1.13280368e+00, -4.25427558e-10, 8.08558027e-09]), 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: [1.01984827 1.01943568 1.01932195]
Fitting Results: (array([ 1.01932595, -0.07081375, 3.40257933]), 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: [8.80069391 8.84779921 9.08449374]
Fitting Results: (array([ 9.92413343, -441.71148908, 7532.03875141]), 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: [1.13280368 1.13280368 1.13280368]
Fitting Results: (array([ 1.13280368e+00, -2.97177721e-10, 2.62019007e-08]), 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: [1.01984827 1.01943568 1.01932195]
Fitting Results: (array([ 1.01927733, -0.01684357, 11.02630147]), 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: [8.80069391 8.84779921 9.08449374]
Fitting Results: (array([ 9.81650836e+00, -3.22241684e+02, 2.44081098e+04]), 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:
[[1.1328036766086746, 1.1328036766092906], [1.1328036766089509], [1.1328036766099374], [1.13280367660976], [1.132803676609645]]
Formation Energy Fits By Size:
[[1.0188689500027426, 1.0191285044484197], [1.0189853076304878], [1.019400617980177], [1.0193259508893597], [1.0192773315388306]]
Relaxation Volume Fits By Size:
[[8.91250429072778, 9.487060812170109], [9.170076584148022], [10.08941845561771], [9.924133427059168], [9.816508358868694]]
[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" 1.1328036766092906
"source-unit" "eV"
"source-std-uncert-value" 3.101368508851011e-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" 4.373279646039009
"source-unit" "angstrom"
}
"host-b" {
"source-value" 4.373279646039009
"source-unit" "angstrom"
}
"host-c" {
"source-value" 4.373279646039009
"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" [
"Na"
]
}
"reservoir-cohesive-potential-energy" {
"source-value" 1.1328036766086702
"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" 4.373279646039009
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 4.373279646039009
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 4.373279646039009
"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" [
"Na"
]
}
}
{
"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" 1.0191285044484197
"source-unit" "eV"
"source-std-uncert-value" 0.00027387519571535194
}
"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" 4.373279646039009
"source-unit" "angstrom"
}
"host-b" {
"source-value" 4.373279646039009
"source-unit" "angstrom"
}
"host-c" {
"source-value" 4.373279646039009
"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" [
"Na"
]
}
"reservoir-cohesive-potential-energy" {
"source-value" 1.1328036766086702
"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" 4.373279646039009
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 4.373279646039009
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 4.373279646039009
"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" [
"Na"
]
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt"
"instance-id" 3
"relaxation-volume" {
"source-value" 9.487060812170109
"source-unit" "angstrom^3"
"source-std-uncert-value" 0.6044816632227428
}
"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" 4.373279646039009
"source-unit" "angstrom"
}
"host-b" {
"source-value" 4.373279646039009
"source-unit" "angstrom"
}
"host-c" {
"source-value" 4.373279646039009
"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" [
"Na"
]
}
}
]