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: Au fcc EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_000 [4.153700065612796]
CELL_SIZE_MIN: 4
CELL_SIZE_MAX: 6
Smallest System Size: 256
Largest System Size: 864
[Calculation]
Supercell Size:
4
Unrelaxed Cell:
[[16.61480026 0. 0. ]
[ 0. 16.61480026 0. ]
[ 0. 0. 16.61480026]]
Unrelaxed Cell Vector:
[16.614800262451183, 0.0, 16.614800262451183, 0.0, 0.0, 16.614800262451183]
Unrelaxed Cell Energy:
-776.4661843711443
Energy of Unrelaxed Cell With Vacancy:
-776.4661843711443
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 13:31:06 -772.689537* 0.0709
FIRE: 1 13:31:06 -772.691004* 0.0690
FIRE: 2 13:31:06 -772.693722* 0.0652
FIRE: 3 13:31:06 -772.697295* 0.0595
FIRE: 4 13:31:06 -772.701225* 0.0519
FIRE: 5 13:31:06 -772.705000* 0.0426
FIRE: 6 13:31:06 -772.708185* 0.0316
FIRE: 7 13:31:06 -772.710497* 0.0193
FIRE: 8 13:31:06 -772.711938* 0.0190
FIRE: 9 13:31:06 -772.712346* 0.0240
FIRE: 10 13:31:06 -772.712391* 0.0235
FIRE: 11 13:31:06 -772.712477* 0.0225
FIRE: 12 13:31:06 -772.712597* 0.0211
FIRE: 13 13:31:06 -772.712743* 0.0192
FIRE: 14 13:31:06 -772.712905* 0.0169
FIRE: 15 13:31:06 -772.713069* 0.0143
FIRE: 16 13:31:06 -772.713225* 0.0115
FIRE: 17 13:31:06 -772.713376* 0.0081
FIRE: 18 13:31:06 -772.713503* 0.0043
FIRE: 19 13:31:06 -772.713588* 0.0023
FIRE: 20 13:31:06 -772.713616* 0.0037
FIRE: 21 13:31:06 -772.713617* 0.0037
FIRE: 22 13:31:06 -772.713620* 0.0035
FIRE: 23 13:31:06 -772.713624* 0.0034
FIRE: 24 13:31:06 -772.713628* 0.0032
FIRE: 25 13:31:06 -772.713633* 0.0029
FIRE: 26 13:31:06 -772.713639* 0.0026
FIRE: 27 13:31:06 -772.713645* 0.0023
FIRE: 28 13:31:06 -772.713652* 0.0020
FIRE: 29 13:31:06 -772.713659* 0.0017
FIRE: 30 13:31:06 -772.713665* 0.0013
FIRE: 31 13:31:06 -772.713671* 0.0011
FIRE: 32 13:31:06 -772.713676* 0.0012
FIRE: 33 13:31:06 -772.713679* 0.0013
FIRE: 34 13:31:06 -772.713681* 0.0016
FIRE: 35 13:31:06 -772.713683* 0.0020
FIRE: 36 13:31:06 -772.713684* 0.0020
FIRE: 37 13:31:06 -772.713685* 0.0018
FIRE: 38 13:31:06 -772.713686* 0.0012
FIRE: 39 13:31:06 -772.713686* 0.0012
FIRE: 40 13:31:06 -772.713687* 0.0011
FIRE: 41 13:31:06 -772.713687* 0.0010
FIRE: 42 13:31:06 -772.713688* 0.0009
Relaxation Completed. Steps: 42
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.716336
Iterations: 315
Function evaluations: 605
Current VFE: 0.716335855519219
Energy of Supercell: -776.4661843711443
Unrelaxed Cell Volume: 4586.541992783988
Current Relaxed Cell Volume: 4580.948483740039
Current Relaxation Volume: 5.59350904394887
Current Cell:
[[1.66080438e+01 0.00000000e+00 0.00000000e+00]
[3.28517007e-05 1.66080436e+01 0.00000000e+00]
[5.78914904e-05 7.65264240e-05 1.66080426e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 13:31:10 -772.716777* 0.0023
FIRE: 1 13:31:10 -772.716778* 0.0021
FIRE: 2 13:31:10 -772.716780* 0.0019
FIRE: 3 13:31:10 -772.716782* 0.0016
FIRE: 4 13:31:10 -772.716784* 0.0011
FIRE: 5 13:31:10 -772.716785* 0.0007
Relaxation Completed. Steps: 5
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.716328
Iterations: 348
Function evaluations: 624
Current VFE: 0.7163278289235677
Energy of Supercell: -776.4661843711443
Unrelaxed Cell Volume: 4586.541992783988
Current Relaxed Cell Volume: 4580.938947056386
Current Relaxation Volume: 5.603045727601966
Current Cell:
[[ 1.66080319e+01 0.00000000e+00 0.00000000e+00]
[-4.50824685e-07 1.66080319e+01 0.00000000e+00]
[ 2.05756551e-07 5.03555288e-07 1.66080316e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 13:31:14 -772.716786* 0.0007
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.716328
Iterations: 96
Function evaluations: 266
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 13:31:16 -772.716786* 0.0007
FIRE: 1 13:31:16 -772.716786* 0.0006
FIRE: 2 13:31:16 -772.716786* 0.0006
FIRE: 3 13:31:16 -772.716786* 0.0005
FIRE: 4 13:31:16 -772.716786* 0.0004
FIRE: 5 13:31:16 -772.716786* 0.0003
FIRE: 6 13:31:16 -772.716787* 0.0002
FIRE: 7 13:31:16 -772.716787* 0.0001
FIRE: 8 13:31:16 -772.716787* 0.0001
FIRE: 9 13:31:16 -772.716787* 0.0001
FIRE: 10 13:31:16 -772.716787* 0.0001
FIRE: 11 13:31:16 -772.716787* 0.0001
FIRE: 12 13:31:16 -772.716787* 0.0001
FIRE: 13 13:31:16 -772.716787* 0.0001
FIRE: 14 13:31:16 -772.716787* 0.0001
FIRE: 15 13:31:16 -772.716787* 0.0001
FIRE: 16 13:31:16 -772.716787* 0.0000
FIRE: 17 13:31:16 -772.716787* 0.0000
FIRE: 18 13:31:16 -772.716787* 0.0000
FIRE: 19 13:31:16 -772.716787* 0.0000
FIRE: 20 13:31:16 -772.716787* 0.0000
Optimization terminated successfully.
Current function value: 0.716327
Iterations: 192
Function evaluations: 449
---------------
Calculation Completed.
Number Of Atoms in Supercell: 256
Vacancy Formation Energy (relaxed): 0.7163266545539955
Vacancy Formation Energy (unrelaxed): 0.7435765381732153
Unrelaxed Cell Volume: 4586.541992783988
Relaxed Cell Volume: 4580.938947056386
Relaxation Volume: 5.603045727601966
Relaxed Cell Vector:
[16.60802611984128, -4.598267567503435e-07, 16.60802608227024, 2.1156255943767242e-07, 4.96671393290458e-07, 16.60802620142215]
Unrelaxed Cell Vector:
[16.614800262451183, 0.0, 16.614800262451183, 0.0, 0.0, 16.614800262451183]
Relaxed Cell:
[[ 1.66080261e+01 0.00000000e+00 0.00000000e+00]
[-4.59826757e-07 1.66080261e+01 0.00000000e+00]
[ 2.11562559e-07 4.96671393e-07 1.66080262e+01]]
Unrelaxed Cell:
[[16.61480026 0. 0. ]
[ 0. 16.61480026 0. ]
[ 0. 0. 16.61480026]]
Supercell Size:
5
Unrelaxed Cell:
[[20.76850033 0. 0. ]
[ 0. 20.76850033 0. ]
[ 0. 0. 20.76850033]]
Unrelaxed Cell Vector:
[20.76850032806398, 0.0, 20.76850032806398, 0.0, 0.0, 20.76850032806398]
Unrelaxed Cell Energy:
-1516.5355163502188
Energy of Unrelaxed Cell With Vacancy:
-1516.5355163502188
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 13:31:27 -1512.758869* 0.0709
FIRE: 1 13:31:27 -1512.760336* 0.0690
FIRE: 2 13:31:27 -1512.763054* 0.0652
FIRE: 3 13:31:27 -1512.766628* 0.0595
FIRE: 4 13:31:27 -1512.770562* 0.0519
FIRE: 5 13:31:27 -1512.774345* 0.0426
FIRE: 6 13:31:28 -1512.777550* 0.0317
FIRE: 7 13:31:28 -1512.779905* 0.0194
FIRE: 8 13:31:28 -1512.781441* 0.0188
FIRE: 9 13:31:28 -1512.782033* 0.0239
FIRE: 10 13:31:28 -1512.782085* 0.0234
FIRE: 11 13:31:28 -1512.782185* 0.0223
FIRE: 12 13:31:28 -1512.782328* 0.0209
FIRE: 13 13:31:28 -1512.782502* 0.0189
FIRE: 14 13:31:28 -1512.782697* 0.0166
FIRE: 15 13:31:28 -1512.782900* 0.0140
FIRE: 16 13:31:28 -1512.783099* 0.0111
FIRE: 17 13:31:28 -1512.783301* 0.0077
FIRE: 18 13:31:28 -1512.783490* 0.0039
FIRE: 19 13:31:28 -1512.783647* 0.0032
FIRE: 20 13:31:28 -1512.783760* 0.0040
FIRE: 21 13:31:28 -1512.783829* 0.0071
FIRE: 22 13:31:28 -1512.783867* 0.0091
FIRE: 23 13:31:28 -1512.783895* 0.0096
FIRE: 24 13:31:28 -1512.783902* 0.0094
FIRE: 25 13:31:28 -1512.783917* 0.0090
FIRE: 26 13:31:28 -1512.783936* 0.0084
FIRE: 27 13:31:28 -1512.783961* 0.0077
FIRE: 28 13:31:28 -1512.783988* 0.0068
FIRE: 29 13:31:28 -1512.784016* 0.0058
FIRE: 30 13:31:29 -1512.784042* 0.0047
FIRE: 31 13:31:29 -1512.784069* 0.0037
FIRE: 32 13:31:29 -1512.784091* 0.0028
FIRE: 33 13:31:29 -1512.784107* 0.0017
FIRE: 34 13:31:29 -1512.784112* 0.0015
FIRE: 35 13:31:29 -1512.784112* 0.0015
FIRE: 36 13:31:29 -1512.784113* 0.0015
FIRE: 37 13:31:29 -1512.784113* 0.0014
FIRE: 38 13:31:29 -1512.784114* 0.0013
FIRE: 39 13:31:29 -1512.784114* 0.0012
FIRE: 40 13:31:29 -1512.784115* 0.0012
FIRE: 41 13:31:29 -1512.784116* 0.0011
FIRE: 42 13:31:29 -1512.784117* 0.0010
FIRE: 43 13:31:29 -1512.784118* 0.0009
Relaxation Completed. Steps: 43
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.716745
Iterations: 305
Function evaluations: 569
Current VFE: 0.716745152177964
Energy of Supercell: -1516.5355163502188
Unrelaxed Cell Volume: 8958.089829656217
Current Relaxed Cell Volume: 8952.503811313587
Current Relaxation Volume: 5.586018342630268
Current Cell:
[[2.07641815e+01 0.00000000e+00 0.00000000e+00]
[2.26969485e-05 2.07641839e+01 0.00000000e+00]
[5.45740200e-05 6.28854812e-05 2.07641822e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 13:32:05 -1512.785700* 0.0017
FIRE: 1 13:32:05 -1512.785701* 0.0017
FIRE: 2 13:32:05 -1512.785702* 0.0015
FIRE: 3 13:32:05 -1512.785704* 0.0013
FIRE: 4 13:32:05 -1512.785706* 0.0010
FIRE: 5 13:32:05 -1512.785708* 0.0007
Relaxation Completed. Steps: 5
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.716737
Iterations: 202
Function evaluations: 422
Current VFE: 0.7167370164697786
Energy of Supercell: -1516.5355163502188
Unrelaxed Cell Volume: 8958.089829656217
Current Relaxed Cell Volume: 8952.496734118715
Current Relaxation Volume: 5.59309553750245
Current Cell:
[[2.07641767e+01 0.00000000e+00 0.00000000e+00]
[4.03591051e-05 2.07641781e+01 0.00000000e+00]
[5.80944827e-06 9.41812782e-06 2.07641764e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 13:32:28 -1512.785708* 0.0007
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.716737
Iterations: 176
Function evaluations: 373
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 13:32:42 -1512.785708* 0.0007
FIRE: 1 13:32:42 -1512.785709* 0.0007
FIRE: 2 13:32:42 -1512.785709* 0.0007
FIRE: 3 13:32:42 -1512.785710* 0.0006
FIRE: 4 13:32:42 -1512.785711* 0.0005
FIRE: 5 13:32:42 -1512.785712* 0.0004
FIRE: 6 13:32:42 -1512.785713* 0.0004
FIRE: 7 13:32:42 -1512.785714* 0.0003
FIRE: 8 13:32:42 -1512.785715* 0.0003
FIRE: 9 13:32:42 -1512.785716* 0.0002
FIRE: 10 13:32:42 -1512.785717* 0.0001
FIRE: 11 13:32:42 -1512.785717* 0.0001
FIRE: 12 13:32:42 -1512.785717* 0.0001
FIRE: 13 13:32:42 -1512.785717* 0.0001
FIRE: 14 13:32:42 -1512.785717* 0.0001
FIRE: 15 13:32:42 -1512.785717* 0.0001
FIRE: 16 13:32:42 -1512.785717* 0.0001
FIRE: 17 13:32:42 -1512.785717* 0.0001
FIRE: 18 13:32:42 -1512.785717* 0.0001
FIRE: 19 13:32:42 -1512.785717* 0.0001
FIRE: 20 13:32:42 -1512.785717* 0.0001
Optimization terminated successfully.
Current function value: 0.716728
Iterations: 219
Function evaluations: 492
---------------
Calculation Completed.
Number Of Atoms in Supercell: 500
Vacancy Formation Energy (relaxed): 0.7167278130143586
Vacancy Formation Energy (unrelaxed): 0.7435765381710553
Unrelaxed Cell Volume: 8958.089829656217
Relaxed Cell Volume: 8952.496734118715
Relaxation Volume: 5.59309553750245
Relaxed Cell Vector:
[20.764169769780427, 2.8185810877491347e-06, 20.76416935881233, 7.496342804382583e-06, 1.1886033029994598e-05, 20.76416997614729]
Unrelaxed Cell Vector:
[20.76850032806398, 0.0, 20.76850032806398, 0.0, 0.0, 20.76850032806398]
Relaxed Cell:
[[2.07641698e+01 0.00000000e+00 0.00000000e+00]
[2.81858109e-06 2.07641694e+01 0.00000000e+00]
[7.49634280e-06 1.18860330e-05 2.07641700e+01]]
Unrelaxed Cell:
[[20.76850033 0. 0. ]
[ 0. 20.76850033 0. ]
[ 0. 0. 20.76850033]]
Supercell Size:
6
Unrelaxed Cell:
[[24.92220039 0. 0. ]
[ 0. 24.92220039 0. ]
[ 0. 0. 24.92220039]]
Unrelaxed Cell Vector:
[24.922200393676775, 0.0, 24.922200393676775, 0.0, 0.0, 24.922200393676775]
Unrelaxed Cell Energy:
-2620.573372253419
Energy of Unrelaxed Cell With Vacancy:
-2620.573372253419
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 13:32:46 -2616.796725* 0.0709
FIRE: 1 13:32:46 -2616.798192* 0.0690
FIRE: 2 13:32:46 -2616.800910* 0.0652
FIRE: 3 13:32:46 -2616.804484* 0.0595
FIRE: 4 13:32:46 -2616.808418* 0.0519
FIRE: 5 13:32:46 -2616.812201* 0.0426
FIRE: 6 13:32:46 -2616.815407* 0.0317
FIRE: 7 13:32:46 -2616.817764* 0.0194
FIRE: 8 13:32:46 -2616.819308* 0.0188
FIRE: 9 13:32:46 -2616.819920* 0.0239
FIRE: 10 13:32:46 -2616.819974* 0.0234
FIRE: 11 13:32:46 -2616.820078* 0.0224
FIRE: 12 13:32:46 -2616.820225* 0.0209
FIRE: 13 13:32:46 -2616.820406* 0.0189
FIRE: 14 13:32:46 -2616.820610* 0.0166
FIRE: 15 13:32:46 -2616.820823* 0.0140
FIRE: 16 13:32:46 -2616.821035* 0.0111
FIRE: 17 13:32:46 -2616.821254* 0.0077
FIRE: 18 13:32:46 -2616.821465* 0.0040
FIRE: 19 13:32:46 -2616.821650* 0.0034
FIRE: 20 13:32:46 -2616.821800* 0.0040
FIRE: 21 13:32:46 -2616.821913* 0.0072
FIRE: 22 13:32:46 -2616.822004* 0.0093
FIRE: 23 13:32:46 -2616.822092* 0.0098
FIRE: 24 13:32:46 -2616.822187* 0.0087
FIRE: 25 13:32:46 -2616.822281* 0.0073
FIRE: 26 13:32:46 -2616.822348* 0.0054
FIRE: 27 13:32:46 -2616.822357* 0.0023
FIRE: 28 13:32:46 -2616.822363* 0.0021
FIRE: 29 13:32:46 -2616.822375* 0.0019
FIRE: 30 13:32:46 -2616.822390* 0.0016
FIRE: 31 13:32:46 -2616.822407* 0.0012
FIRE: 32 13:32:46 -2616.822424* 0.0012
FIRE: 33 13:32:46 -2616.822438* 0.0011
FIRE: 34 13:32:46 -2616.822448* 0.0010
Relaxation Completed. Steps: 34
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.716931
Iterations: 346
Function evaluations: 641
Current VFE: 0.7169313754666291
Energy of Supercell: -2620.573372253419
Unrelaxed Cell Volume: 15479.579225645955
Current Relaxed Cell Volume: 15473.977677948153
Current Relaxation Volume: 5.601547697802744
Current Cell:
[[2.49191946e+01 0.00000000e+00 0.00000000e+00]
[7.17226789e-05 2.49191924e+01 0.00000000e+00]
[3.07012974e-05 4.14844027e-05 2.49191945e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 13:32:53 -2616.823370* 0.0010
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.716931
Iterations: 254
Function evaluations: 488
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 13:32:58 -2616.823370* 0.0010
FIRE: 1 13:32:58 -2616.823371* 0.0010
FIRE: 2 13:32:58 -2616.823374* 0.0009
FIRE: 3 13:32:58 -2616.823377* 0.0008
FIRE: 4 13:32:58 -2616.823381* 0.0008
FIRE: 5 13:32:58 -2616.823385* 0.0007
FIRE: 6 13:32:58 -2616.823389* 0.0005
FIRE: 7 13:32:58 -2616.823393* 0.0004
FIRE: 8 13:32:58 -2616.823396* 0.0004
FIRE: 9 13:32:58 -2616.823399* 0.0005
FIRE: 10 13:32:58 -2616.823402* 0.0006
FIRE: 11 13:32:58 -2616.823403* 0.0005
FIRE: 12 13:32:58 -2616.823404* 0.0004
FIRE: 13 13:32:58 -2616.823404* 0.0003
FIRE: 14 13:32:58 -2616.823404* 0.0003
FIRE: 15 13:32:58 -2616.823404* 0.0003
FIRE: 16 13:32:58 -2616.823404* 0.0002
FIRE: 17 13:32:58 -2616.823404* 0.0002
FIRE: 18 13:32:58 -2616.823405* 0.0001
FIRE: 19 13:32:58 -2616.823405* 0.0001
FIRE: 20 13:32:58 -2616.823405* 0.0001
Optimization terminated successfully.
Current function value: 0.716896
Iterations: 329
Function evaluations: 646
---------------
Calculation Completed.
Number Of Atoms in Supercell: 864
Vacancy Formation Energy (relaxed): 0.7168960705303107
Vacancy Formation Energy (unrelaxed): 0.743576538169691
Unrelaxed Cell Volume: 15479.579225645955
Relaxed Cell Volume: 15473.977677948153
Relaxation Volume: 5.601547697802744
Relaxed Cell Vector:
[24.919195305431, -1.021512587022434e-06, 24.91919341888793, -8.902357336715206e-07, -1.8178415787564454e-06, 24.919196189926147]
Unrelaxed Cell Vector:
[24.922200393676775, 0.0, 24.922200393676775, 0.0, 0.0, 24.922200393676775]
Relaxed Cell:
[[ 2.49191953e+01 0.00000000e+00 0.00000000e+00]
[-1.02151259e-06 2.49191934e+01 0.00000000e+00]
[-8.90235734e-07 -1.81784158e-06 2.49191962e+01]]
Unrelaxed Cell:
[[24.92220039 0. 0. ]
[ 0. 24.92220039 0. ]
[ 0. 0. 24.92220039]]
[Calculation Results Summary]
Sizes: [4, 5, 6]
Unrelaxed Formation Energy By Size:
[0.7435765381732153, 0.7435765381710553, 0.743576538169691]
Formation Energy By Size:
[0.7163266545539955, 0.7167278130143586, 0.7168960705303107]
Relaxation Volume By Size:
[5.603045727601966, 5.59309553750245, 5.601547697802744]
[Extrapolation]
Fitting with 2 points, including orders [0, 3]
Fit with data beginning 0
Fit with Size: [4 5]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.015625]
[1. 0.008 ]]
Data for Fitting: [0.74357654 0.74357654]
Fitting Results: (array([7.43576538e-01, 2.83296155e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131]))
Fit with Size: [4 5]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.015625]
[1. 0.008 ]]
Data for Fitting: [0.71632665 0.71672781]
Fitting Results: (array([ 0.7171487 , -0.05261095]), array([], dtype=float64), 2, array([1.41431223, 0.00539131]))
Fit with Size: [4 5]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.015625]
[1. 0.008 ]]
Data for Fitting: [5.60304573 5.59309554]
Fitting Results: (array([5.58265599, 1.30494296]), array([], dtype=float64), 2, array([1.41431223, 0.00539131]))
Fit with data beginning 1
Fit with Size: [5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [0.74357654 0.74357654]
Fitting Results: (array([7.43576538e-01, 4.04778463e-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: [0.71672781 0.71689607]
Fitting Results: (array([ 0.71712719, -0.04992256]), 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: [5.59309554 5.6015477 ]
Fitting Results: (array([ 5.61315781, -2.50778383]), array([], dtype=float64), 2, array([1.41424176, 0.00238316]))
Fitting with 3 points, including orders [0, 3]
Fit with data beginning 0
Fit with Size: [4 5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.015625 ]
[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [0.74357654 0.74357654 0.74357654]
Fitting Results: (array([7.43576538e-01, 3.14195525e-10]), array([5.11802157e-26]), 2, array([1.73212763, 0.00796621]))
Fit with Size: [4 5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.015625 ]
[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [0.71632665 0.71672781 0.71689607]
Fitting Results: (array([ 0.71713924, -0.05192729]), array([2.50700596e-11]), 2, array([1.73212763, 0.00796621]))
Fit with Size: [4 5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.015625 ]
[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [5.60304573 5.59309554 5.6015477 ]
Fitting Results: (array([5.59607103, 0.33537441]), array([5.04247213e-05]), 2, array([1.73212763, 0.00796621]))
Fitting with 3 points, including orders [0, 3, 4]
Fit with data beginning 0
Fit with Size: [4 5 6]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 3.90625000e-03]
[1.00000000e+00 8.00000000e-03 1.60000000e-03]
[1.00000000e+00 4.62962963e-03 7.71604938e-04]]
Data for Fitting: [0.74357654 0.74357654 0.74357654]
Fitting Results: (array([ 7.43576538e-01, 9.31592842e-10, -2.14338657e-09]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04]))
Fit with Size: [4 5 6]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 3.90625000e-03]
[1.00000000e+00 8.00000000e-03 1.60000000e-03]
[1.00000000e+00 4.62962963e-03 7.71604938e-04]]
Data for Fitting: [0.71632665 0.71672781 0.71689607]
Fitting Results: (array([ 0.71710982, -0.03826287, -0.04743808]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04]))
Fit with Size: [4 5 6]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 3.90625000e-03]
[1.00000000e+00 8.00000000e-03 1.60000000e-03]
[1.00000000e+00 4.62962963e-03 7.71604938e-04]]
Data for Fitting: [5.60304573 5.59309554 5.6015477 ]
Fitting Results: (array([ 5.63780166, -19.04380716, 67.27771043]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04]))
Fitting with 3 points, including orders [0, 3, 5]
Fit with data beginning 0
Fit with Size: [4 5 6]
Orders: [0, 3, 5]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 9.76562500e-04]
[1.00000000e+00 8.00000000e-03 3.20000000e-04]
[1.00000000e+00 4.62962963e-03 1.28600823e-04]]
Data for Fitting: [0.74357654 0.74357654 0.74357654]
Fitting Results: (array([ 7.43576538e-01, 6.40061176e-10, -4.14317951e-09]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05]))
Fit with Size: [4 5 6]
Orders: [0, 3, 5]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 9.76562500e-04]
[1.00000000e+00 8.00000000e-03 3.20000000e-04]
[1.00000000e+00 4.62962963e-03 1.28600823e-04]]
Data for Fitting: [0.71632665 0.71672781 0.71689607]
Fitting Results: (array([ 0.71711488, -0.04471514, -0.09169811]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05]))
Fit with Size: [4 5 6]
Orders: [0, 3, 5]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 9.76562500e-04]
[1.00000000e+00 8.00000000e-03 3.20000000e-04]
[1.00000000e+00 4.62962963e-03 1.28600823e-04]]
Data for Fitting: [5.60304573 5.59309554 5.6015477 ]
Fitting Results: (array([ 5.6306246 , -9.89306246, 130.04823054]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05]))
Fitting with 3 points, including orders [0, 3, 6]
Fit with data beginning 0
Fit with Size: [4 5 6]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 2.44140625e-04]
[1.00000000e+00 8.00000000e-03 6.40000000e-05]
[1.00000000e+00 4.62962963e-03 2.14334705e-05]]
Data for Fitting: [0.74357654 0.74357654 0.74357654]
Fitting Results: (array([ 7.43576538e-01, 5.44298089e-10, -1.10472740e-08]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05]))
Fit with Size: [4 5 6]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 2.44140625e-04]
[1.00000000e+00 8.00000000e-03 6.40000000e-05]
[1.00000000e+00 4.62962963e-03 2.14334705e-05]]
Data for Fitting: [0.71632665 0.71672781 0.71689607]
Fitting Results: (array([ 0.71711814, -0.04683459, -0.24450163]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05]))
Fit with Size: [4 5 6]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 2.44140625e-04]
[1.00000000e+00 8.00000000e-03 6.40000000e-05]
[1.00000000e+00 4.62962963e-03 2.14334705e-05]]
Data for Fitting: [5.60304573 5.59309554 5.6015477 ]
Fitting Results: (array([ 5.62600068, -6.88720222, 346.75746799]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05]))
[Fitting Results Summary]
Sizes: [4, 5, 6]
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:
[[0.7435765381687885, 0.7435765381678171], [0.7435765381683613], [0.7435765381670324], [0.7435765381672612], [0.743576538167408]]
Formation Energy Fits By Size:
[[0.7171487005793292, 0.7171271934917832], [0.7171392415253263], [0.7171098169044943], [0.7171148775065105], [0.7171181378759739]]
Relaxation Volume Fits By Size:
[[5.582655993791478, 5.6131578081053455], [5.596071027704045], [5.637801658080786], [5.63062460341544], [5.626000677290127]]
[Final Results]
[
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"instance-id" 1
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"host-cauchy-stress" {
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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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{
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"host-beta" {
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"host-gamma" {
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"host-space-group" {
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