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: Ag fcc EAM_Dynamo_WuTrinkle_2009_CuAg__MO_270337113239_005 [4.090069212019444]
CELL_SIZE_MIN: 4
CELL_SIZE_MAX: 6
Smallest System Size: 256
Largest System Size: 864
[Calculation]
Supercell Size:
4
Unrelaxed Cell:
[[16.36027685 0. 0. ]
[ 0. 16.36027685 0. ]
[ 0. 0. 16.36027685]]
Unrelaxed Cell Vector:
[16.360276848077778, 0.0, 16.360276848077778, 0.0, 0.0, 16.360276848077778]
Unrelaxed Cell Energy:
-729.599205842327
Energy of Unrelaxed Cell With Vacancy:
-729.599205842327
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:57:25 -725.610322* 0.1339
FIRE: 1 18:57:25 -725.612531* 0.1282
FIRE: 2 18:57:25 -725.616596* 0.1164
FIRE: 3 18:57:25 -725.621874* 0.0999
FIRE: 4 18:57:25 -725.627580* 0.0796
FIRE: 5 18:57:25 -725.632918* 0.0564
FIRE: 6 18:57:25 -725.637201* 0.0311
FIRE: 7 18:57:25 -725.640062* 0.0246
FIRE: 8 18:57:25 -725.641604* 0.0204
FIRE: 9 18:57:25 -725.641867* 0.0359
FIRE: 10 18:57:25 -725.641964* 0.0351
FIRE: 11 18:57:25 -725.642150* 0.0334
FIRE: 12 18:57:25 -725.642411* 0.0310
FIRE: 13 18:57:25 -725.642727* 0.0278
FIRE: 14 18:57:25 -725.643073* 0.0242
FIRE: 15 18:57:25 -725.643426* 0.0200
FIRE: 16 18:57:25 -725.643761* 0.0154
FIRE: 17 18:57:25 -725.644084* 0.0099
FIRE: 18 18:57:25 -725.644355* 0.0067
FIRE: 19 18:57:25 -725.644538* 0.0056
FIRE: 20 18:57:25 -725.644613* 0.0090
FIRE: 21 18:57:25 -725.644598* 0.0138
FIRE: 22 18:57:25 -725.644605* 0.0136
FIRE: 23 18:57:25 -725.644619* 0.0133
FIRE: 24 18:57:25 -725.644638* 0.0127
FIRE: 25 18:57:25 -725.644662* 0.0120
FIRE: 26 18:57:25 -725.644690* 0.0111
FIRE: 27 18:57:25 -725.644720* 0.0101
FIRE: 28 18:57:25 -725.644750* 0.0090
FIRE: 29 18:57:25 -725.644782* 0.0076
FIRE: 30 18:57:25 -725.644814* 0.0060
FIRE: 31 18:57:25 -725.644843* 0.0041
FIRE: 32 18:57:25 -725.644865* 0.0020
FIRE: 33 18:57:25 -725.644878* 0.0021
FIRE: 34 18:57:25 -725.644881* 0.0024
FIRE: 35 18:57:25 -725.644882* 0.0024
FIRE: 36 18:57:25 -725.644883* 0.0023
FIRE: 37 18:57:25 -725.644884* 0.0023
FIRE: 38 18:57:25 -725.644886* 0.0022
FIRE: 39 18:57:25 -725.644889* 0.0021
FIRE: 40 18:57:25 -725.644891* 0.0019
FIRE: 41 18:57:25 -725.644894* 0.0018
FIRE: 42 18:57:25 -725.644897* 0.0016
FIRE: 43 18:57:25 -725.644901* 0.0014
FIRE: 44 18:57:25 -725.644904* 0.0011
FIRE: 45 18:57:25 -725.644907* 0.0009
Relaxation Completed. Steps: 45
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.102080
Iterations: 271
Function evaluations: 521
Current VFE: 1.102079798474847
Energy of Supercell: -729.599205842327
Unrelaxed Cell Volume: 4378.969754593587
Current Relaxed Cell Volume: 4373.3849042961365
Current Relaxation Volume: 5.58485029745043
Current Cell:
[[1.63533190e+01 0.00000000e+00 0.00000000e+00]
[4.63146337e-05 1.63533187e+01 0.00000000e+00]
[2.74704094e-05 5.01155726e-05 1.63533184e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:57:28 -725.647129* 0.0019
FIRE: 1 18:57:28 -725.647130* 0.0018
FIRE: 2 18:57:28 -725.647133* 0.0017
FIRE: 3 18:57:28 -725.647136* 0.0015
FIRE: 4 18:57:28 -725.647139* 0.0013
FIRE: 5 18:57:28 -725.647143* 0.0010
FIRE: 6 18:57:28 -725.647147* 0.0008
Relaxation Completed. Steps: 6
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.102062
Iterations: 236
Function evaluations: 454
Current VFE: 1.1020615013414954
Energy of Supercell: -729.599205842327
Unrelaxed Cell Volume: 4378.969754593587
Current Relaxed Cell Volume: 4373.372829807655
Current Relaxation Volume: 5.59692478593206
Current Cell:
[[1.63533035e+01 0.00000000e+00 0.00000000e+00]
[1.40300659e-05 1.63533027e+01 0.00000000e+00]
[4.84783016e-05 3.11295160e-05 1.63533048e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:57:38 -725.647147* 0.0008
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.102061
Iterations: 318
Function evaluations: 574
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:57:42 -725.647147* 0.0008
FIRE: 1 18:57:42 -725.647148* 0.0007
FIRE: 2 18:57:42 -725.647149* 0.0007
FIRE: 3 18:57:42 -725.647150* 0.0007
FIRE: 4 18:57:42 -725.647151* 0.0006
FIRE: 5 18:57:42 -725.647153* 0.0006
FIRE: 6 18:57:42 -725.647155* 0.0005
FIRE: 7 18:57:42 -725.647156* 0.0005
FIRE: 8 18:57:42 -725.647158* 0.0004
FIRE: 9 18:57:42 -725.647159* 0.0003
FIRE: 10 18:57:42 -725.647160* 0.0001
FIRE: 11 18:57:42 -725.647160* 0.0001
FIRE: 12 18:57:42 -725.647160* 0.0001
FIRE: 13 18:57:42 -725.647160* 0.0001
FIRE: 14 18:57:42 -725.647160* 0.0001
FIRE: 15 18:57:42 -725.647160* 0.0001
FIRE: 16 18:57:42 -725.647160* 0.0001
FIRE: 17 18:57:42 -725.647160* 0.0001
FIRE: 18 18:57:42 -725.647161* 0.0001
FIRE: 19 18:57:42 -725.647161* 0.0001
FIRE: 20 18:57:42 -725.647161* 0.0000
Optimization terminated successfully.
Current function value: 1.102048
Iterations: 358
Function evaluations: 691
---------------
Calculation Completed.
Number Of Atoms in Supercell: 256
Vacancy Formation Energy (relaxed): 1.1020484049274728
Vacancy Formation Energy (unrelaxed): 1.1388866632469217
Unrelaxed Cell Volume: 4378.969754593587
Relaxed Cell Volume: 4373.372829807655
Relaxation Volume: 5.59692478593206
Relaxed Cell Vector:
[16.353283625264613, 1.9023416392150744e-05, 16.35328352466216, -1.4501055558587075e-07, 3.445498204817506e-06, 16.353282647426113]
Unrelaxed Cell Vector:
[16.360276848077778, 0.0, 16.360276848077778, 0.0, 0.0, 16.360276848077778]
Relaxed Cell:
[[ 1.63532836e+01 0.00000000e+00 0.00000000e+00]
[ 1.90234164e-05 1.63532835e+01 0.00000000e+00]
[-1.45010556e-07 3.44549820e-06 1.63532826e+01]]
Unrelaxed Cell:
[[16.36027685 0. 0. ]
[ 0. 16.36027685 0. ]
[ 0. 0. 16.36027685]]
Supercell Size:
5
Unrelaxed Cell:
[[20.45034606 0. 0. ]
[ 0. 20.45034606 0. ]
[ 0. 0. 20.45034606]]
Unrelaxed Cell Vector:
[20.45034606009722, 0.0, 20.45034606009722, 0.0, 0.0, 20.45034606009722]
Unrelaxed Cell Energy:
-1424.9984489104568
Energy of Unrelaxed Cell With Vacancy:
-1424.9984489104568
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:57:48 -1421.009565* 0.1339
FIRE: 1 18:57:48 -1421.011774* 0.1282
FIRE: 2 18:57:48 -1421.015839* 0.1164
FIRE: 3 18:57:48 -1421.021118* 0.0999
FIRE: 4 18:57:48 -1421.026824* 0.0796
FIRE: 5 18:57:48 -1421.032163* 0.0564
FIRE: 6 18:57:48 -1421.036449* 0.0311
FIRE: 7 18:57:48 -1421.039317* 0.0246
FIRE: 8 18:57:48 -1421.040873* 0.0205
FIRE: 9 18:57:48 -1421.041170* 0.0359
FIRE: 10 18:57:48 -1421.041269* 0.0351
FIRE: 11 18:57:48 -1421.041460* 0.0334
FIRE: 12 18:57:48 -1421.041728* 0.0309
FIRE: 13 18:57:48 -1421.042054* 0.0278
FIRE: 14 18:57:48 -1421.042413* 0.0241
FIRE: 15 18:57:48 -1421.042782* 0.0200
FIRE: 16 18:57:48 -1421.043137* 0.0154
FIRE: 17 18:57:48 -1421.043486* 0.0099
FIRE: 18 18:57:48 -1421.043794* 0.0070
FIRE: 19 18:57:48 -1421.044028* 0.0059
FIRE: 20 18:57:48 -1421.044174* 0.0089
FIRE: 21 18:57:48 -1421.044248* 0.0139
FIRE: 22 18:57:49 -1421.044293* 0.0171
FIRE: 23 18:57:49 -1421.044307* 0.0168
FIRE: 24 18:57:49 -1421.044332* 0.0163
FIRE: 25 18:57:49 -1421.044369* 0.0155
FIRE: 26 18:57:49 -1421.044414* 0.0145
FIRE: 27 18:57:49 -1421.044465* 0.0132
FIRE: 28 18:57:49 -1421.044519* 0.0118
FIRE: 29 18:57:49 -1421.044574* 0.0102
FIRE: 30 18:57:49 -1421.044631* 0.0082
FIRE: 31 18:57:49 -1421.044687* 0.0059
FIRE: 32 18:57:49 -1421.044736* 0.0034
FIRE: 33 18:57:49 -1421.044774* 0.0023
FIRE: 34 18:57:49 -1421.044798* 0.0028
FIRE: 35 18:57:49 -1421.044813* 0.0041
FIRE: 36 18:57:49 -1421.044827* 0.0057
FIRE: 37 18:57:49 -1421.044845* 0.0064
FIRE: 38 18:57:49 -1421.044872* 0.0060
FIRE: 39 18:57:49 -1421.044903* 0.0045
FIRE: 40 18:57:49 -1421.044924* 0.0022
FIRE: 41 18:57:49 -1421.044920* 0.0020
FIRE: 42 18:57:49 -1421.044922* 0.0020
FIRE: 43 18:57:49 -1421.044924* 0.0018
FIRE: 44 18:57:49 -1421.044928* 0.0016
FIRE: 45 18:57:49 -1421.044932* 0.0013
FIRE: 46 18:57:49 -1421.044935* 0.0010
Relaxation Completed. Steps: 46
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.102355
Iterations: 256
Function evaluations: 515
Current VFE: 1.1023545769926386
Energy of Supercell: -1424.9984489104568
Unrelaxed Cell Volume: 8552.67530194059
Current Relaxed Cell Volume: 8547.036882546305
Current Relaxation Volume: 5.638419394284938
Current Cell:
[[2.04458528e+01 0.00000000e+00 0.00000000e+00]
[5.69809225e-05 2.04458513e+01 0.00000000e+00]
[2.16463778e-05 4.04447200e-05 2.04458492e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:58:00 -1421.046097* 0.0010
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.102355
Iterations: 256
Function evaluations: 481
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:58:13 -1421.046097* 0.0010
FIRE: 1 18:58:13 -1421.046098* 0.0009
FIRE: 2 18:58:13 -1421.046099* 0.0008
FIRE: 3 18:58:13 -1421.046100* 0.0007
FIRE: 4 18:58:13 -1421.046102* 0.0005
FIRE: 5 18:58:13 -1421.046103* 0.0003
FIRE: 6 18:58:13 -1421.046104* 0.0003
FIRE: 7 18:58:13 -1421.046104* 0.0004
FIRE: 8 18:58:13 -1421.046105* 0.0005
FIRE: 9 18:58:13 -1421.046105* 0.0005
FIRE: 10 18:58:13 -1421.046106* 0.0004
FIRE: 11 18:58:13 -1421.046106* 0.0002
FIRE: 12 18:58:13 -1421.046107* 0.0002
FIRE: 13 18:58:13 -1421.046107* 0.0003
FIRE: 14 18:58:13 -1421.046107* 0.0003
FIRE: 15 18:58:13 -1421.046107* 0.0003
FIRE: 16 18:58:14 -1421.046107* 0.0002
FIRE: 17 18:58:14 -1421.046107* 0.0002
FIRE: 18 18:58:14 -1421.046107* 0.0001
FIRE: 19 18:58:14 -1421.046107* 0.0001
FIRE: 20 18:58:14 -1421.046107* 0.0001
Optimization terminated successfully.
Current function value: 1.102345
Iterations: 327
Function evaluations: 648
---------------
Calculation Completed.
Number Of Atoms in Supercell: 500
Vacancy Formation Energy (relaxed): 1.1023449501019513
Vacancy Formation Energy (unrelaxed): 1.1388866632444206
Unrelaxed Cell Volume: 8552.67530194059
Relaxed Cell Volume: 8547.036882546305
Relaxation Volume: 5.638419394284938
Relaxed Cell Vector:
[20.44585417421439, -5.445344372429066e-07, 20.445854130557, 1.279961407031112e-06, 4.906263549505592e-07, 20.445853991118817]
Unrelaxed Cell Vector:
[20.45034606009722, 0.0, 20.45034606009722, 0.0, 0.0, 20.45034606009722]
Relaxed Cell:
[[ 2.04458542e+01 0.00000000e+00 0.00000000e+00]
[-5.44534437e-07 2.04458541e+01 0.00000000e+00]
[ 1.27996141e-06 4.90626355e-07 2.04458540e+01]]
Unrelaxed Cell:
[[20.45034606 0. 0. ]
[ 0. 20.45034606 0. ]
[ 0. 0. 20.45034606]]
Supercell Size:
6
Unrelaxed Cell:
[[24.54041527 0. 0. ]
[ 0. 24.54041527 0. ]
[ 0. 0. 24.54041527]]
Unrelaxed Cell Vector:
[24.540415272116668, 0.0, 24.540415272116668, 0.0, 0.0, 24.540415272116668]
Unrelaxed Cell Energy:
-2462.397319716817
Energy of Unrelaxed Cell With Vacancy:
-2462.397319716817
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:58:26 -2458.408436* 0.1339
FIRE: 1 18:58:26 -2458.410645* 0.1282
FIRE: 2 18:58:26 -2458.414710* 0.1164
FIRE: 3 18:58:26 -2458.419989* 0.0999
FIRE: 4 18:58:26 -2458.425695* 0.0796
FIRE: 5 18:58:26 -2458.431034* 0.0564
FIRE: 6 18:58:26 -2458.435320* 0.0311
FIRE: 7 18:58:26 -2458.438188* 0.0246
FIRE: 8 18:58:26 -2458.439745* 0.0205
FIRE: 9 18:58:26 -2458.440044* 0.0359
FIRE: 10 18:58:26 -2458.440143* 0.0351
FIRE: 11 18:58:26 -2458.440334* 0.0334
FIRE: 12 18:58:26 -2458.440603* 0.0309
FIRE: 13 18:58:26 -2458.440930* 0.0278
FIRE: 14 18:58:26 -2458.441290* 0.0241
FIRE: 15 18:58:26 -2458.441661* 0.0200
FIRE: 16 18:58:26 -2458.442017* 0.0154
FIRE: 17 18:58:26 -2458.442369* 0.0099
FIRE: 18 18:58:26 -2458.442682* 0.0070
FIRE: 19 18:58:26 -2458.442924* 0.0059
FIRE: 20 18:58:26 -2458.443081* 0.0089
FIRE: 21 18:58:26 -2458.443172* 0.0139
FIRE: 22 18:58:26 -2458.443243* 0.0171
FIRE: 23 18:58:26 -2458.443344* 0.0181
FIRE: 24 18:58:26 -2458.443503* 0.0163
FIRE: 25 18:58:26 -2458.443703* 0.0119
FIRE: 26 18:58:26 -2458.443883* 0.0053
FIRE: 27 18:58:26 -2458.443967* 0.0037
FIRE: 28 18:58:26 -2458.443979* 0.0035
FIRE: 29 18:58:26 -2458.444001* 0.0031
FIRE: 30 18:58:26 -2458.444030* 0.0028
FIRE: 31 18:58:26 -2458.444061* 0.0023
FIRE: 32 18:58:26 -2458.444091* 0.0017
FIRE: 33 18:58:26 -2458.444116* 0.0012
FIRE: 34 18:58:26 -2458.444134* 0.0010
FIRE: 35 18:58:26 -2458.444146* 0.0015
FIRE: 36 18:58:26 -2458.444152* 0.0019
FIRE: 37 18:58:26 -2458.444155* 0.0020
FIRE: 38 18:58:26 -2458.444155* 0.0020
FIRE: 39 18:58:26 -2458.444157* 0.0019
FIRE: 40 18:58:26 -2458.444159* 0.0018
FIRE: 41 18:58:26 -2458.444161* 0.0016
FIRE: 42 18:58:26 -2458.444163* 0.0015
FIRE: 43 18:58:26 -2458.444166* 0.0012
FIRE: 44 18:58:26 -2458.444168* 0.0010
FIRE: 45 18:58:26 -2458.444170* 0.0007
Relaxation Completed. Steps: 45
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.102479
Iterations: 404
Function evaluations: 716
Current VFE: 1.102479412498269
Energy of Supercell: -2462.397319716817
Unrelaxed Cell Volume: 14779.022921753352
Current Relaxed Cell Volume: 14773.368791055535
Current Relaxation Volume: 5.654130697817891
Current Cell:
[[2.45372881e+01 0.00000000e+00 0.00000000e+00]
[1.02838765e-06 2.45372826e+01 0.00000000e+00]
[4.01147932e-06 1.68882811e-06 2.45372853e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:58:51 -2458.444843* 0.0007
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.102479
Iterations: 124
Function evaluations: 293
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:59:05 -2458.444843* 0.0007
FIRE: 1 18:59:05 -2458.444844* 0.0007
FIRE: 2 18:59:06 -2458.444844* 0.0006
FIRE: 3 18:59:06 -2458.444845* 0.0005
FIRE: 4 18:59:06 -2458.444846* 0.0003
FIRE: 5 18:59:06 -2458.444846* 0.0002
FIRE: 6 18:59:06 -2458.444847* 0.0002
FIRE: 7 18:59:06 -2458.444847* 0.0003
FIRE: 8 18:59:06 -2458.444847* 0.0003
FIRE: 9 18:59:06 -2458.444847* 0.0003
FIRE: 10 18:59:06 -2458.444847* 0.0003
FIRE: 11 18:59:06 -2458.444847* 0.0002
FIRE: 12 18:59:06 -2458.444847* 0.0001
FIRE: 13 18:59:06 -2458.444847* 0.0001
FIRE: 14 18:59:06 -2458.444848* 0.0001
FIRE: 15 18:59:06 -2458.444848* 0.0001
FIRE: 16 18:59:06 -2458.444848* 0.0001
FIRE: 17 18:59:06 -2458.444848* 0.0001
FIRE: 18 18:59:06 -2458.444848* 0.0001
FIRE: 19 18:59:06 -2458.444848* 0.0001
FIRE: 20 18:59:06 -2458.444848* 0.0001
Optimization terminated successfully.
Current function value: 1.102475
Iterations: 172
Function evaluations: 423
---------------
Calculation Completed.
Number Of Atoms in Supercell: 864
Vacancy Formation Energy (relaxed): 1.1024749994362537
Vacancy Formation Energy (unrelaxed): 1.1388866632432837
Unrelaxed Cell Volume: 14779.022921753352
Relaxed Cell Volume: 14773.368791055535
Relaxation Volume: 5.654130697817891
Relaxed Cell Vector:
[24.53728454246213, 1.0309612290031681e-06, 24.53728597690413, 4.082756485168135e-06, 1.7041577451320546e-06, 24.537283959186375]
Unrelaxed Cell Vector:
[24.540415272116668, 0.0, 24.540415272116668, 0.0, 0.0, 24.540415272116668]
Relaxed Cell:
[[2.45372845e+01 0.00000000e+00 0.00000000e+00]
[1.03096123e-06 2.45372860e+01 0.00000000e+00]
[4.08275649e-06 1.70415775e-06 2.45372840e+01]]
Unrelaxed Cell:
[[24.54041527 0. 0. ]
[ 0. 24.54041527 0. ]
[ 0. 0. 24.54041527]]
[Calculation Results Summary]
Sizes: [4, 5, 6]
Unrelaxed Formation Energy By Size:
[1.1388866632469217, 1.1388866632444206, 1.1388866632432837]
Formation Energy By Size:
[1.1020484049274728, 1.1023449501019513, 1.1024749994362537]
Relaxation Volume By Size:
[5.59692478593206, 5.638419394284938, 5.654130697817891]
[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: [1.13888666 1.13888666]
Fitting Results: (array([1.13888666e+00, 3.28020624e-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: [1.1020484 1.10234495]
Fitting Results: (array([ 1.10265608, -0.03889117]), 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: [5.59692479 5.63841939]
Fitting Results: (array([ 5.68195472, -5.44191585]), 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: [1.13888666 1.13888666]
Fitting Results: (array([1.13888666e+00, 3.37276564e-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: [1.10234495 1.102475 ]
Fitting Results: (array([ 1.10265364, -0.03858607]), 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: [5.63841939 5.6541307 ]
Fitting Results: (array([ 5.67571216, -4.66159555]), 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: [1.13888666 1.13888666 1.13888666]
Fitting Results: (array([1.13888666e+00, 3.30405669e-10]), array([2.97584663e-28]), 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: [1.1020484 1.10234495 1.102475 ]
Fitting Results: (array([ 1.10265501, -0.03881358]), array([3.22900347e-13]), 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: [5.59692479 5.63841939 5.6541307 ]
Fitting Results: (array([ 5.67920917, -5.24348201]), array([2.11211685e-06]), 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: [1.13888666 1.13888666 1.13888666]
Fitting Results: (array([ 1.13888666e+00, 3.77483775e-10, -1.63438634e-10]), 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: [1.1020484 1.10234495 1.102475 ]
Fitting Results: (array([ 1.10265167, -0.03726281, -0.00538374]), 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: [5.59692479 5.63841939 5.6541307 ]
Fitting Results: (array([ 5.6706685 , -1.27729992, -13.76919087]), 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: [1.13888666 1.13888666 1.13888666]
Fitting Results: (array([ 1.13888666e+00, 3.55253758e-10, -3.15927889e-10]), 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: [1.1020484 1.10234495 1.102475 ]
Fitting Results: (array([ 1.10265224, -0.03799508, -0.01040679]), 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: [5.59692479 5.63841939 5.6541307 ]
Fitting Results: (array([ 5.67213737, -3.15010965, -26.61593115]), 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: [1.13888666 1.13888666 1.13888666]
Fitting Results: (array([ 1.13888666e+00, 3.47951567e-10, -8.42382512e-10]), 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: [1.1020484 1.10234495 1.102475 ]
Fitting Results: (array([ 1.10265261, -0.03823561, -0.02774842]), 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: [5.59692479 5.63841939 5.6541307 ]
Fitting Results: (array([ 5.67308371, -3.76529502, -70.96807743]), 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:
[[1.1388866632417955, 1.138886663241722], [1.1388866632417634], [1.138886663241663], [1.1388866632416803], [1.1388866632416907]]
Formation Energy Fits By Size:
[[1.1026560794653377, 1.1026536386317243], [1.1026550059598288], [1.1026516665674795], [1.102652240893849], [1.1026526109123072]]
Relaxation Volume Fits By Size:
[[5.681954721081396, 5.675712158714805], [5.679209173390779], [5.670668499054378], [5.672137369427004], [5.673083711402554]]
[Final Results]
[
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"instance-id" 1
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"host-cauchy-stress" {
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"host-removed-atom" {
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"host-a" {
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"host-b" {
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"host-c" {
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"host-alpha" {
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"source-unit" "degree"
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"host-beta" {
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"host-gamma" {
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"host-wyckoff-coordinates" {
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"host-wyckoff-species" {
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"reservoir-cohesive-potential-energy" {
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"reservoir-short-name" {
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"reservoir-cauchy-stress" {
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"reservoir-alpha" {
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"reservoir-beta" {
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"reservoir-gamma" {
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"reservoir-space-group" {
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"reservoir-wyckoff-coordinates" {
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"reservoir-wyckoff-species" {
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{
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"instance-id" 2
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"source-unit" "GPa"
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"host-removed-atom" {
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"host-short-name" {
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"host-a" {
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"host-b" {
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"host-c" {
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"host-alpha" {
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{
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"instance-id" 3
"relaxation-volume" {
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"host-removed-atom" {
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"host-alpha" {
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"host-beta" {
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"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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]