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: Cr bcc EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 [2.938573218882084]
CELL_SIZE_MIN: 5
CELL_SIZE_MAX: 7
Smallest System Size: 250
Largest System Size: 686
[Calculation]
Supercell Size:
5
Unrelaxed Cell:
[[14.69286609 0. 0. ]
[ 0. 14.69286609 0. ]
[ 0. 0. 14.69286609]]
Unrelaxed Cell Vector:
[14.69286609441042, 0.0, 14.69286609441042, 0.0, 0.0, 14.69286609441042]
Unrelaxed Cell Energy:
-880.6775641071589
Energy of Unrelaxed Cell With Vacancy:
-880.6775641071589
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:55:33 -875.096440* 0.5094
FIRE: 1 16:55:33 -875.116424* 0.4636
FIRE: 2 16:55:33 -875.149605* 0.3768
FIRE: 3 16:55:33 -875.185455* 0.2582
FIRE: 4 16:55:33 -875.214740* 0.1651
FIRE: 5 16:55:33 -875.234598* 0.1609
FIRE: 6 16:55:33 -875.249790* 0.1495
FIRE: 7 16:55:33 -875.267493* 0.1566
FIRE: 8 16:55:33 -875.294901* 0.1638
FIRE: 9 16:55:33 -875.333692* 0.1242
FIRE: 10 16:55:33 -875.382735* 0.1142
FIRE: 11 16:55:33 -875.445398* 0.1224
FIRE: 12 16:55:33 -875.534874* 0.1391
FIRE: 13 16:55:33 -875.666126* 0.1529
FIRE: 14 16:55:33 -875.841631* 0.1614
FIRE: 15 16:55:33 -876.021272* 0.1597
FIRE: 16 16:55:33 -876.197995* 0.1455
FIRE: 17 16:55:33 -876.362846* 0.1222
FIRE: 18 16:55:33 -876.508560* 0.0918
FIRE: 19 16:55:33 -876.627097* 0.0878
FIRE: 20 16:55:33 -876.714094* 0.0800
FIRE: 21 16:55:33 -876.773682* 0.0592
FIRE: 22 16:55:33 -876.809667* 0.0792
FIRE: 23 16:55:33 -876.825660* 0.0801
FIRE: 24 16:55:33 -876.844135* 0.0647
FIRE: 25 16:55:33 -876.872123* 0.0501
FIRE: 26 16:55:33 -876.902148* 0.0461
FIRE: 27 16:55:33 -876.927255* 0.0278
FIRE: 28 16:55:33 -876.942271* 0.0247
FIRE: 29 16:55:33 -876.946874* 0.0242
FIRE: 30 16:55:33 -876.947357* 0.0228
FIRE: 31 16:55:33 -876.948184* 0.0203
FIRE: 32 16:55:33 -876.949182* 0.0189
FIRE: 33 16:55:33 -876.950256* 0.0183
FIRE: 34 16:55:33 -876.951415* 0.0172
FIRE: 35 16:55:33 -876.952676* 0.0154
FIRE: 36 16:55:33 -876.953972* 0.0129
FIRE: 37 16:55:33 -876.955282* 0.0128
FIRE: 38 16:55:33 -876.956424* 0.0133
FIRE: 39 16:55:33 -876.957277* 0.0157
FIRE: 40 16:55:33 -876.957743* 0.0100
FIRE: 41 16:55:33 -876.957797* 0.0084
FIRE: 42 16:55:33 -876.957823* 0.0071
FIRE: 43 16:55:33 -876.957868* 0.0051
FIRE: 44 16:55:33 -876.957925* 0.0045
FIRE: 45 16:55:33 -876.957987* 0.0043
FIRE: 46 16:55:33 -876.958053* 0.0046
FIRE: 47 16:55:33 -876.958125* 0.0051
FIRE: 48 16:55:33 -876.958202* 0.0049
FIRE: 49 16:55:33 -876.958288* 0.0040
FIRE: 50 16:55:34 -876.958371* 0.0023
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -16.289571
Iterations: 216
Function evaluations: 453
Current VFE: -16.28957146631126
Energy of Supercell: -880.6775641071589
Unrelaxed Cell Volume: 3171.9005470244333
Current Relaxed Cell Volume: 3086.187132884458
Current Relaxation Volume: 85.71341413997516
Current Cell:
[[1.27333298e+01 0.00000000e+00 0.00000000e+00]
[2.49956329e-04 1.55682619e+01 0.00000000e+00]
[1.43117875e-04 1.13501447e-04 1.55682623e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:55:37 -893.444425* 1.3640
FIRE: 1 16:55:37 -894.195520* 1.1740
FIRE: 2 16:55:37 -895.451710* 0.8557
FIRE: 3 16:55:37 -896.668996* 0.7896
FIRE: 4 16:55:37 -897.668008* 0.7487
FIRE: 5 16:55:37 -898.515935* 0.7181
FIRE: 6 16:55:37 -899.256378* 0.6849
FIRE: 7 16:55:37 -899.900431* 0.6372
FIRE: 8 16:55:37 -900.437688* 0.5672
FIRE: 9 16:55:37 -900.848946* 0.4684
FIRE: 10 16:55:37 -901.128945* 0.4231
FIRE: 11 16:55:37 -901.304760* 0.4859
FIRE: 12 16:55:37 -901.427265* 0.4944
FIRE: 13 16:55:37 -901.537907* 0.4340
FIRE: 14 16:55:37 -901.639463* 0.3040
FIRE: 15 16:55:37 -901.696162* 0.3096
FIRE: 16 16:55:37 -901.734420* 0.2791
FIRE: 17 16:55:37 -901.799279* 0.2225
FIRE: 18 16:55:37 -901.872705* 0.1574
FIRE: 19 16:55:37 -901.937431* 0.1368
FIRE: 20 16:55:37 -901.981571* 0.0973
FIRE: 21 16:55:37 -901.999450* 0.0600
FIRE: 22 16:55:37 -901.993090* 0.0826
FIRE: 23 16:55:37 -901.993948* 0.0805
FIRE: 24 16:55:37 -901.995590* 0.0765
FIRE: 25 16:55:37 -901.997881* 0.0705
FIRE: 26 16:55:37 -902.000634* 0.0629
FIRE: 27 16:55:37 -902.003640* 0.0540
FIRE: 28 16:55:37 -902.006683* 0.0455
FIRE: 29 16:55:37 -902.009566* 0.0390
FIRE: 30 16:55:37 -902.012367* 0.0315
FIRE: 31 16:55:37 -902.014799* 0.0228
FIRE: 32 16:55:37 -902.016536* 0.0160
FIRE: 33 16:55:37 -902.017300* 0.0161
FIRE: 34 16:55:37 -902.017056* 0.0230
FIRE: 35 16:55:37 -902.017101* 0.0226
FIRE: 36 16:55:37 -902.017188* 0.0217
FIRE: 37 16:55:37 -902.017312* 0.0206
FIRE: 38 16:55:37 -902.017467* 0.0205
FIRE: 39 16:55:37 -902.017644* 0.0202
FIRE: 40 16:55:37 -902.017834* 0.0198
FIRE: 41 16:55:37 -902.018028* 0.0192
FIRE: 42 16:55:37 -902.018237* 0.0183
FIRE: 43 16:55:37 -902.018448* 0.0169
FIRE: 44 16:55:37 -902.018647* 0.0149
FIRE: 45 16:55:37 -902.018815* 0.0121
FIRE: 46 16:55:37 -902.018938* 0.0084
FIRE: 47 16:55:37 -902.019009* 0.0079
FIRE: 48 16:55:37 -902.019037* 0.0093
FIRE: 49 16:55:37 -902.019043* 0.0092
FIRE: 50 16:55:37 -902.019052* 0.0089
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -25.464318
Iterations: 189
Function evaluations: 404
Current VFE: -25.46431807490103
Energy of Supercell: -880.6775641071589
Unrelaxed Cell Volume: 3171.9005470244333
Current Relaxed Cell Volume: 3110.3922341249995
Current Relaxation Volume: 61.508312899433804
Current Cell:
[[1.26214677e+01 0.00000000e+00 0.00000000e+00]
[2.46741741e-04 1.56983008e+01 0.00000000e+00]
[1.45977445e-04 1.14277872e-04 1.56983010e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:55:40 -902.619172* 0.0807
FIRE: 1 16:55:40 -902.619699* 0.0736
FIRE: 2 16:55:40 -902.620619* 0.0605
FIRE: 3 16:55:40 -902.621721* 0.0436
FIRE: 4 16:55:40 -902.622808* 0.0324
FIRE: 5 16:55:40 -902.623757* 0.0254
FIRE: 6 16:55:40 -902.624521* 0.0258
FIRE: 7 16:55:40 -902.625088* 0.0261
FIRE: 8 16:55:40 -902.625474* 0.0218
FIRE: 9 16:55:40 -902.625608* 0.0117
FIRE: 10 16:55:40 -902.625624* 0.0112
FIRE: 11 16:55:40 -902.625655* 0.0104
FIRE: 12 16:55:40 -902.625695* 0.0092
FIRE: 13 16:55:40 -902.625741* 0.0085
FIRE: 14 16:55:40 -902.625786* 0.0076
FIRE: 15 16:55:40 -902.625827* 0.0067
FIRE: 16 16:55:40 -902.625861* 0.0056
FIRE: 17 16:55:40 -902.625888* 0.0042
FIRE: 18 16:55:40 -902.625906* 0.0036
FIRE: 19 16:55:40 -902.625912* 0.0028
FIRE: 20 16:55:40 -902.625913* 0.0028
FIRE: 21 16:55:40 -902.625913* 0.0027
FIRE: 22 16:55:40 -902.625915* 0.0026
FIRE: 23 16:55:40 -902.625916* 0.0024
FIRE: 24 16:55:40 -902.625918* 0.0021
FIRE: 25 16:55:40 -902.625919* 0.0019
FIRE: 26 16:55:40 -902.625921* 0.0016
FIRE: 27 16:55:40 -902.625923* 0.0013
FIRE: 28 16:55:40 -902.625924* 0.0011
FIRE: 29 16:55:40 -902.625926* 0.0009
Relaxation Completed. Steps: 29
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -25.471124
Iterations: 457
Function evaluations: 795
Current VFE: -25.471123530800696
Energy of Supercell: -880.6775641071589
Unrelaxed Cell Volume: 3171.9005470244333
Current Relaxed Cell Volume: 3110.6423521428433
Current Relaxation Volume: 61.25819488159004
Current Cell:
[[1.26205891e+01 0.00000000e+00 0.00000000e+00]
[3.39799672e-05 1.56994779e+01 0.00000000e+00]
[5.97981392e-05 1.60309489e-04 1.56994791e+01]]
==========
Loop: 3
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:55:50 -902.625977* 0.0013
FIRE: 1 16:55:50 -902.625978* 0.0012
FIRE: 2 16:55:50 -902.625978* 0.0009
Relaxation Completed. Steps: 2
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -25.471125
Iterations: 308
Function evaluations: 572
Current VFE: -25.47112489768506
Energy of Supercell: -880.6775641071589
Unrelaxed Cell Volume: 3171.9005470244333
Current Relaxed Cell Volume: 3110.6422337879917
Current Relaxation Volume: 61.25831323644161
Current Cell:
[[ 1.26205860e+01 0.00000000e+00 0.00000000e+00]
[ 1.10436961e-06 1.56994802e+01 0.00000000e+00]
[-1.30618111e-07 7.81094612e-07 1.56994801e+01]]
==========
Loop: 4
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:55:55 -902.625979* 0.0009
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -25.471125
Iterations: 125
Function evaluations: 302
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:55:56 -902.625979* 0.0009
FIRE: 1 16:55:56 -902.625979* 0.0008
FIRE: 2 16:55:56 -902.625979* 0.0007
FIRE: 3 16:55:56 -902.625980* 0.0005
FIRE: 4 16:55:56 -902.625981* 0.0004
FIRE: 5 16:55:56 -902.625981* 0.0003
FIRE: 6 16:55:56 -902.625982* 0.0003
FIRE: 7 16:55:56 -902.625982* 0.0004
FIRE: 8 16:55:56 -902.625983* 0.0004
FIRE: 9 16:55:56 -902.625983* 0.0003
FIRE: 10 16:55:56 -902.625983* 0.0001
FIRE: 11 16:55:56 -902.625983* 0.0001
FIRE: 12 16:55:56 -902.625983* 0.0001
FIRE: 13 16:55:56 -902.625983* 0.0001
FIRE: 14 16:55:56 -902.625983* 0.0001
FIRE: 15 16:55:56 -902.625983* 0.0001
FIRE: 16 16:55:56 -902.625983* 0.0001
FIRE: 17 16:55:56 -902.625983* 0.0001
FIRE: 18 16:55:56 -902.625983* 0.0000
FIRE: 19 16:55:56 -902.625983* 0.0000
FIRE: 20 16:55:56 -902.625983* 0.0000
Optimization terminated successfully.
Current function value: -25.471129
Iterations: 191
Function evaluations: 431
---------------
Calculation Completed.
Number Of Atoms in Supercell: 250
Vacancy Formation Energy (relaxed): -25.471129045753855
Vacancy Formation Energy (unrelaxed): 2.0584138483859533
Unrelaxed Cell Volume: 3171.9005470244333
Relaxed Cell Volume: 3110.6422337879917
Relaxation Volume: 61.25831323644161
Relaxed Cell Vector:
[12.620572933542782, 1.08986682395576e-06, 15.699490704482809, -1.3298760762851756e-07, 7.857876811268062e-07, 15.699490203808288]
Unrelaxed Cell Vector:
[14.69286609441042, 0.0, 14.69286609441042, 0.0, 0.0, 14.69286609441042]
Relaxed Cell:
[[ 1.26205729e+01 0.00000000e+00 0.00000000e+00]
[ 1.08986682e-06 1.56994907e+01 0.00000000e+00]
[-1.32987608e-07 7.85787681e-07 1.56994902e+01]]
Unrelaxed Cell:
[[14.69286609 0. 0. ]
[ 0. 14.69286609 0. ]
[ 0. 0. 14.69286609]]
Supercell Size:
6
Unrelaxed Cell:
[[17.63143931 0. 0. ]
[ 0. 17.63143931 0. ]
[ 0. 0. 17.63143931]]
Unrelaxed Cell Vector:
[17.631439313292503, 0.0, 17.631439313292503, 0.0, 0.0, 17.631439313292503]
Unrelaxed Cell Energy:
-1521.810830776873
Energy of Unrelaxed Cell With Vacancy:
-1521.810830776873
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:55:59 -1516.229707* 0.5094
FIRE: 1 16:55:59 -1516.249690* 0.4636
FIRE: 2 16:55:59 -1516.282870* 0.3768
FIRE: 3 16:55:59 -1516.318717* 0.2582
FIRE: 4 16:55:59 -1516.347991* 0.1651
FIRE: 5 16:55:59 -1516.367844* 0.1610
FIRE: 6 16:55:59 -1516.383069* 0.1497
FIRE: 7 16:55:59 -1516.400895* 0.1555
FIRE: 8 16:55:59 -1516.428618* 0.1621
FIRE: 9 16:55:59 -1516.468092* 0.1233
FIRE: 10 16:55:59 -1516.518513* 0.1131
FIRE: 11 16:55:59 -1516.584120* 0.1215
FIRE: 12 16:55:59 -1516.681176* 0.1373
FIRE: 13 16:55:59 -1516.834284* 0.1505
FIRE: 14 16:55:59 -1517.054944* 0.1602
FIRE: 15 16:55:59 -1517.306500* 0.1653
FIRE: 16 16:55:59 -1517.578809* 0.1836
FIRE: 17 16:55:59 -1517.859391* 0.1917
FIRE: 18 16:55:59 -1518.139186* 0.1897
FIRE: 19 16:55:59 -1518.411628* 0.1800
FIRE: 20 16:55:59 -1518.670863* 0.1651
FIRE: 21 16:55:59 -1518.912095* 0.1477
FIRE: 22 16:55:59 -1519.131602* 0.1294
FIRE: 23 16:55:59 -1519.326219* 0.1099
FIRE: 24 16:55:59 -1519.493222* 0.1059
FIRE: 25 16:55:59 -1519.631376* 0.0959
FIRE: 26 16:55:59 -1519.741371* 0.0799
FIRE: 27 16:55:59 -1519.825351* 0.0611
FIRE: 28 16:55:59 -1519.887730* 0.0585
FIRE: 29 16:55:59 -1519.936326* 0.0605
FIRE: 30 16:55:59 -1519.979976* 0.0662
FIRE: 31 16:55:59 -1520.024941* 0.0686
FIRE: 32 16:55:59 -1520.074799* 0.0700
FIRE: 33 16:55:59 -1520.131049* 0.0679
FIRE: 34 16:55:59 -1520.192896* 0.0729
FIRE: 35 16:55:59 -1520.258825* 0.0702
FIRE: 36 16:55:59 -1520.327421* 0.0711
FIRE: 37 16:55:59 -1520.395951* 0.0695
FIRE: 38 16:55:59 -1520.461899* 0.0642
FIRE: 39 16:55:59 -1520.524536* 0.0664
FIRE: 40 16:55:59 -1520.584029* 0.0648
FIRE: 41 16:55:59 -1520.639038* 0.0617
FIRE: 42 16:55:59 -1520.681551* 0.0454
FIRE: 43 16:55:59 -1520.697904* 0.0324
FIRE: 44 16:55:59 -1520.722766* 0.0485
FIRE: 45 16:55:59 -1520.721092* 0.1205
FIRE: 46 16:55:59 -1520.742699* 0.0325
FIRE: 47 16:55:59 -1520.743876* 0.0263
FIRE: 48 16:55:59 -1520.745534* 0.0169
FIRE: 49 16:55:59 -1520.747009* 0.0164
FIRE: 50 16:55:59 -1520.748292* 0.0205
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -40.719890
Iterations: 249
Function evaluations: 496
Current VFE: -40.71988964662137
Energy of Supercell: -1521.810830776873
Unrelaxed Cell Volume: 5481.044145258225
Current Relaxed Cell Volume: 5009.858712068591
Current Relaxation Volume: 471.18543318963475
Current Cell:
[[ 1.55286824e+01 0.00000000e+00 0.00000000e+00]
[-1.77736843e-05 2.07757284e+01 0.00000000e+00]
[ 4.26734987e-04 5.45819712e-06 1.55286825e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:56:04 -1559.008010* 1.9536
FIRE: 1 16:56:04 -1561.595833* 1.8253
FIRE: 2 16:56:04 -1564.502505* 1.6493
FIRE: 3 16:56:04 -1567.143690* 1.4695
FIRE: 4 16:56:04 -1569.533934* 1.2902
FIRE: 5 16:56:04 -1571.692314* 1.1473
FIRE: 6 16:56:04 -1573.640060* 1.0805
FIRE: 7 16:56:04 -1575.397009* 1.0384
FIRE: 8 16:56:04 -1576.982398* 1.0034
FIRE: 9 16:56:04 -1578.413275* 0.9625
FIRE: 10 16:56:04 -1579.702840* 0.9148
FIRE: 11 16:56:04 -1580.859440* 0.8585
FIRE: 12 16:56:04 -1581.888775* 0.7915
FIRE: 13 16:56:04 -1582.794572* 0.7123
FIRE: 14 16:56:04 -1583.577650* 0.6203
FIRE: 15 16:56:04 -1584.239320* 0.5152
FIRE: 16 16:56:04 -1584.779683* 0.3990
FIRE: 17 16:56:04 -1585.199121* 0.2756
FIRE: 18 16:56:04 -1585.499838* 0.2503
FIRE: 19 16:56:04 -1585.689341* 0.2854
FIRE: 20 16:56:04 -1585.783539* 0.3592
FIRE: 21 16:56:04 -1585.805476* 0.4013
FIRE: 22 16:56:04 -1585.940958* 0.3016
FIRE: 23 16:56:04 -1586.093808* 0.1487
FIRE: 24 16:56:04 -1586.177242* 0.1120
FIRE: 25 16:56:04 -1586.191038* 0.1098
FIRE: 26 16:56:04 -1586.198000* 0.1024
FIRE: 27 16:56:04 -1586.209603* 0.0884
FIRE: 28 16:56:04 -1586.222191* 0.0688
FIRE: 29 16:56:04 -1586.232342* 0.0456
FIRE: 30 16:56:04 -1586.238406* 0.0358
FIRE: 31 16:56:04 -1586.241170* 0.0409
FIRE: 32 16:56:04 -1586.242660* 0.0470
FIRE: 33 16:56:04 -1586.244521* 0.0587
FIRE: 34 16:56:04 -1586.246919* 0.0609
FIRE: 35 16:56:04 -1586.248728* 0.0513
FIRE: 36 16:56:04 -1586.249092* 0.0499
FIRE: 37 16:56:04 -1586.249783* 0.0471
FIRE: 38 16:56:04 -1586.250727* 0.0432
FIRE: 39 16:56:04 -1586.251831* 0.0383
FIRE: 40 16:56:04 -1586.252990* 0.0327
FIRE: 41 16:56:04 -1586.254105* 0.0266
FIRE: 42 16:56:04 -1586.255089* 0.0206
FIRE: 43 16:56:04 -1586.255948* 0.0141
FIRE: 44 16:56:04 -1586.256566* 0.0084
FIRE: 45 16:56:04 -1586.256847* 0.0079
FIRE: 46 16:56:04 -1586.256790* 0.0096
FIRE: 47 16:56:04 -1586.256808* 0.0095
FIRE: 48 16:56:04 -1586.256842* 0.0092
FIRE: 49 16:56:04 -1586.256890* 0.0088
FIRE: 50 16:56:04 -1586.256949* 0.0083
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -70.137775
Iterations: 197
Function evaluations: 416
Current VFE: -70.13777507061013
Energy of Supercell: -1521.810830776873
Unrelaxed Cell Volume: 5481.044145258225
Current Relaxed Cell Volume: 4971.371685026005
Current Relaxation Volume: 509.67246023222015
Current Cell:
[[ 1.52102057e+01 0.00000000e+00 0.00000000e+00]
[-1.87052632e-05 2.14884983e+01 0.00000000e+00]
[ 4.05960997e-04 5.61290803e-06 1.52102055e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:56:07 -1588.425896* 0.1628
FIRE: 1 16:56:07 -1588.428225* 0.1525
FIRE: 2 16:56:07 -1588.432210* 0.1331
FIRE: 3 16:56:07 -1588.436832* 0.1068
FIRE: 4 16:56:07 -1588.441189* 0.0767
FIRE: 5 16:56:07 -1588.444802* 0.0466
FIRE: 6 16:56:07 -1588.447574* 0.0588
FIRE: 7 16:56:07 -1588.449556* 0.0619
FIRE: 8 16:56:07 -1588.450960* 0.0534
FIRE: 9 16:56:07 -1588.451865* 0.0407
FIRE: 10 16:56:07 -1588.452534* 0.0313
FIRE: 11 16:56:07 -1588.453050* 0.0257
FIRE: 12 16:56:07 -1588.453212* 0.0251
FIRE: 13 16:56:07 -1588.453514* 0.0237
FIRE: 14 16:56:07 -1588.453913* 0.0230
FIRE: 15 16:56:07 -1588.454362* 0.0223
FIRE: 16 16:56:07 -1588.454811* 0.0211
FIRE: 17 16:56:07 -1588.455222* 0.0191
FIRE: 18 16:56:07 -1588.455571* 0.0161
FIRE: 19 16:56:07 -1588.455866* 0.0116
FIRE: 20 16:56:07 -1588.456072* 0.0064
FIRE: 21 16:56:07 -1588.456154* 0.0079
FIRE: 22 16:56:07 -1588.456159* 0.0078
FIRE: 23 16:56:07 -1588.456167* 0.0076
FIRE: 24 16:56:07 -1588.456179* 0.0072
FIRE: 25 16:56:07 -1588.456194* 0.0068
FIRE: 26 16:56:07 -1588.456211* 0.0063
FIRE: 27 16:56:07 -1588.456228* 0.0057
FIRE: 28 16:56:07 -1588.456246* 0.0050
FIRE: 29 16:56:07 -1588.456265* 0.0043
FIRE: 30 16:56:07 -1588.456285* 0.0034
FIRE: 31 16:56:07 -1588.456304* 0.0025
FIRE: 32 16:56:07 -1588.456322* 0.0022
FIRE: 33 16:56:07 -1588.456339* 0.0020
FIRE: 34 16:56:07 -1588.456355* 0.0023
FIRE: 35 16:56:07 -1588.456370* 0.0035
FIRE: 36 16:56:07 -1588.456386* 0.0042
FIRE: 37 16:56:07 -1588.456402* 0.0043
FIRE: 38 16:56:07 -1588.456418* 0.0037
FIRE: 39 16:56:07 -1588.456433* 0.0026
FIRE: 40 16:56:07 -1588.456442* 0.0013
FIRE: 41 16:56:07 -1588.456439* 0.0012
FIRE: 42 16:56:07 -1588.456440* 0.0012
FIRE: 43 16:56:07 -1588.456441* 0.0010
FIRE: 44 16:56:07 -1588.456442* 0.0009
Relaxation Completed. Steps: 44
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -70.168942
Iterations: 323
Function evaluations: 612
Current VFE: -70.16894213304158
Energy of Supercell: -1521.810830776873
Unrelaxed Cell Volume: 5481.044145258225
Current Relaxed Cell Volume: 4971.615859679697
Current Relaxation Volume: 509.42828557852863
Current Cell:
[[ 1.52055764e+01 0.00000000e+00 0.00000000e+00]
[-3.34436713e-05 2.15026403e+01 0.00000000e+00]
[ 1.31437086e-05 6.05536648e-06 1.52055764e+01]]
==========
Loop: 3
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:56:12 -1588.457063* 0.0043
FIRE: 1 16:56:12 -1588.457064* 0.0041
FIRE: 2 16:56:12 -1588.457067* 0.0036
FIRE: 3 16:56:12 -1588.457071* 0.0029
FIRE: 4 16:56:12 -1588.457074* 0.0021
FIRE: 5 16:56:12 -1588.457077* 0.0013
FIRE: 6 16:56:12 -1588.457080* 0.0008
Relaxation Completed. Steps: 6
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -70.168959
Iterations: 164
Function evaluations: 360
Current VFE: -70.1689591491288
Energy of Supercell: -1521.810830776873
Unrelaxed Cell Volume: 5481.044145258225
Current Relaxed Cell Volume: 4971.617246016664
Current Relaxation Volume: 509.42689924156184
Current Cell:
[[ 1.52055036e+01 0.00000000e+00 0.00000000e+00]
[-3.29807525e-05 2.15028525e+01 0.00000000e+00]
[ 1.33889225e-05 6.17574157e-06 1.52055034e+01]]
==========
Loop: 4
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:56:15 -1588.457080* 0.0008
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -70.168959
Iterations: 162
Function evaluations: 351
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:56:17 -1588.457080* 0.0008
FIRE: 1 16:56:17 -1588.457080* 0.0007
FIRE: 2 16:56:17 -1588.457080* 0.0007
FIRE: 3 16:56:17 -1588.457081* 0.0008
FIRE: 4 16:56:17 -1588.457082* 0.0008
FIRE: 5 16:56:17 -1588.457082* 0.0008
FIRE: 6 16:56:17 -1588.457083* 0.0007
FIRE: 7 16:56:17 -1588.457083* 0.0006
FIRE: 8 16:56:17 -1588.457084* 0.0004
FIRE: 9 16:56:17 -1588.457084* 0.0002
FIRE: 10 16:56:17 -1588.457084* 0.0002
FIRE: 11 16:56:17 -1588.457084* 0.0002
FIRE: 12 16:56:17 -1588.457084* 0.0002
FIRE: 13 16:56:17 -1588.457084* 0.0001
FIRE: 14 16:56:17 -1588.457084* 0.0001
FIRE: 15 16:56:17 -1588.457084* 0.0001
FIRE: 16 16:56:17 -1588.457084* 0.0001
FIRE: 17 16:56:17 -1588.457084* 0.0001
FIRE: 18 16:56:17 -1588.457084* 0.0001
FIRE: 19 16:56:17 -1588.457084* 0.0001
FIRE: 20 16:56:17 -1588.457084* 0.0001
Optimization terminated successfully.
Current function value: -70.168964
Iterations: 272
Function evaluations: 545
---------------
Calculation Completed.
Number Of Atoms in Supercell: 432
Vacancy Formation Energy (relaxed): -70.16896393569277
Vacancy Formation Energy (unrelaxed): 2.0584138483854986
Unrelaxed Cell Volume: 5481.044145258225
Relaxed Cell Volume: 4971.617246016664
Relaxation Volume: 509.42689924156184
Relaxed Cell Vector:
[15.205468116891197, -2.5204604485532645e-06, 21.50295257809621, 1.9496414857357256e-05, 7.718201765175867e-06, 15.205467968673869]
Unrelaxed Cell Vector:
[17.631439313292503, 0.0, 17.631439313292503, 0.0, 0.0, 17.631439313292503]
Relaxed Cell:
[[ 1.52054681e+01 0.00000000e+00 0.00000000e+00]
[-2.52046045e-06 2.15029526e+01 0.00000000e+00]
[ 1.94964149e-05 7.71820177e-06 1.52054680e+01]]
Unrelaxed Cell:
[[17.63143931 0. 0. ]
[ 0. 17.63143931 0. ]
[ 0. 0. 17.63143931]]
Supercell Size:
7
Unrelaxed Cell:
[[20.57001253 0. 0. ]
[ 0. 20.57001253 0. ]
[ 0. 0. 20.57001253]]
Unrelaxed Cell Vector:
[20.570012532174587, 0.0, 20.570012532174587, 0.0, 0.0, 20.570012532174587]
Unrelaxed Cell Energy:
-2416.579235909378
Energy of Unrelaxed Cell With Vacancy:
-2416.579235909378
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:56:21 -2410.998112* 0.5094
FIRE: 1 16:56:21 -2411.018095* 0.4636
FIRE: 2 16:56:21 -2411.051276* 0.3768
FIRE: 3 16:56:21 -2411.087123* 0.2582
FIRE: 4 16:56:21 -2411.116398* 0.1651
FIRE: 5 16:56:21 -2411.136251* 0.1610
FIRE: 6 16:56:21 -2411.151464* 0.1497
FIRE: 7 16:56:21 -2411.169253* 0.1555
FIRE: 8 16:56:21 -2411.196886* 0.1622
FIRE: 9 16:56:21 -2411.236191* 0.1235
FIRE: 10 16:56:21 -2411.286361* 0.1133
FIRE: 11 16:56:21 -2411.351723* 0.1218
FIRE: 12 16:56:21 -2411.448938* 0.1377
FIRE: 13 16:56:21 -2411.604488* 0.1512
FIRE: 14 16:56:21 -2411.835560* 0.1611
FIRE: 15 16:56:21 -2412.112353* 0.1664
FIRE: 16 16:56:21 -2412.430784* 0.1845
FIRE: 17 16:56:21 -2412.781676* 0.1972
FIRE: 18 16:56:21 -2413.156733* 0.2033
FIRE: 19 16:56:21 -2413.548914* 0.2054
FIRE: 20 16:56:21 -2413.951585* 0.2181
FIRE: 21 16:56:21 -2414.359007* 0.2246
FIRE: 22 16:56:21 -2414.766522* 0.2254
FIRE: 23 16:56:21 -2415.170276* 0.2216
FIRE: 24 16:56:21 -2415.566400* 0.2144
FIRE: 25 16:56:21 -2415.951197* 0.2045
FIRE: 26 16:56:21 -2416.321732* 0.1912
FIRE: 27 16:56:21 -2416.675497* 0.1751
FIRE: 28 16:56:21 -2417.010339* 0.1567
FIRE: 29 16:56:21 -2417.324653* 0.1465
FIRE: 30 16:56:21 -2417.617691* 0.1360
FIRE: 31 16:56:21 -2417.889927* 0.1230
FIRE: 32 16:56:21 -2418.142233* 0.1281
FIRE: 33 16:56:21 -2418.375794* 0.1286
FIRE: 34 16:56:21 -2418.591980* 0.1234
FIRE: 35 16:56:21 -2418.792266* 0.1126
FIRE: 36 16:56:21 -2418.978064* 0.0965
FIRE: 37 16:56:21 -2419.150140* 0.0839
FIRE: 38 16:56:21 -2419.308932* 0.0901
FIRE: 39 16:56:21 -2419.454276* 0.1000
FIRE: 40 16:56:21 -2419.586550* 0.1078
FIRE: 41 16:56:21 -2419.707094* 0.1119
FIRE: 42 16:56:21 -2419.817054* 0.1118
FIRE: 43 16:56:21 -2419.917927* 0.1069
FIRE: 44 16:56:21 -2420.011566* 0.1015
FIRE: 45 16:56:21 -2420.099563* 0.1122
FIRE: 46 16:56:21 -2420.182266* 0.1118
FIRE: 47 16:56:21 -2420.258389* 0.1072
FIRE: 48 16:56:21 -2420.325544* 0.1011
FIRE: 49 16:56:21 -2420.381155* 0.1009
FIRE: 50 16:56:21 -2420.421374* 0.1089
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -44.261391
Iterations: 260
Function evaluations: 515
Current VFE: -44.261390511636364
Energy of Supercell: -2416.579235909378
Unrelaxed Cell Volume: 8703.695101035053
Current Relaxed Cell Volume: 8048.472692716036
Current Relaxation Volume: 655.2224083190167
Current Cell:
[[ 2.37869232e+01 0.00000000e+00 0.00000000e+00]
[ 5.96784616e-05 1.83944838e+01 0.00000000e+00]
[-2.16685506e-05 4.17999644e-04 1.83944836e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:56:27 -2457.317916* 1.5548
FIRE: 1 16:56:27 -2461.798727* 1.4893
FIRE: 2 16:56:27 -2465.989817* 1.4251
FIRE: 3 16:56:27 -2469.908999* 1.3611
FIRE: 4 16:56:27 -2473.574955* 1.2952
FIRE: 5 16:56:27 -2477.006633* 1.2271
FIRE: 6 16:56:27 -2480.224685* 1.1541
FIRE: 7 16:56:27 -2483.247236* 1.0715
FIRE: 8 16:56:27 -2486.092081* 1.0172
FIRE: 9 16:56:27 -2488.773900* 0.9843
FIRE: 10 16:56:27 -2491.302944* 0.9595
FIRE: 11 16:56:27 -2493.686803* 0.9761
FIRE: 12 16:56:27 -2495.929927* 0.9944
FIRE: 13 16:56:27 -2498.033073* 1.0076
FIRE: 14 16:56:27 -2499.995990* 1.0169
FIRE: 15 16:56:27 -2501.818223* 1.0199
FIRE: 16 16:56:27 -2503.498683* 1.0147
FIRE: 17 16:56:27 -2505.038025* 0.9999
FIRE: 18 16:56:27 -2506.439147* 0.9739
FIRE: 19 16:56:27 -2507.706736* 0.9344
FIRE: 20 16:56:27 -2508.846948* 0.8806
FIRE: 21 16:56:27 -2509.866704* 0.8110
FIRE: 22 16:56:27 -2510.772094* 0.7254
FIRE: 23 16:56:27 -2511.569748* 0.6262
FIRE: 24 16:56:27 -2512.265529* 0.5167
FIRE: 25 16:56:27 -2512.863633* 0.4036
FIRE: 26 16:56:27 -2513.367076* 0.3465
FIRE: 27 16:56:27 -2513.778737* 0.2808
FIRE: 28 16:56:27 -2514.102170* 0.2460
FIRE: 29 16:56:27 -2514.341837* 0.2128
FIRE: 30 16:56:27 -2514.502666* 0.1919
FIRE: 31 16:56:27 -2514.588394* 0.2073
FIRE: 32 16:56:27 -2514.599078* 0.2087
FIRE: 33 16:56:27 -2514.795091* 0.1051
FIRE: 34 16:56:27 -2514.870459* 0.1074
FIRE: 35 16:56:27 -2514.900933* 0.0408
FIRE: 36 16:56:27 -2514.911058* 0.0490
FIRE: 37 16:56:27 -2514.914137* 0.0406
FIRE: 38 16:56:27 -2514.918119* 0.0265
FIRE: 39 16:56:27 -2514.920872* 0.0241
FIRE: 40 16:56:27 -2514.922397* 0.0253
FIRE: 41 16:56:27 -2514.923995* 0.0239
FIRE: 42 16:56:27 -2514.926177* 0.0239
FIRE: 43 16:56:27 -2514.928464* 0.0196
FIRE: 44 16:56:27 -2514.930428* 0.0135
FIRE: 45 16:56:27 -2514.931515* 0.0157
FIRE: 46 16:56:27 -2514.931606* 0.0211
FIRE: 47 16:56:27 -2514.931799* 0.0186
FIRE: 48 16:56:27 -2514.932105* 0.0138
FIRE: 49 16:56:27 -2514.932404* 0.0084
FIRE: 50 16:56:27 -2514.932590* 0.0044
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -112.676750
Iterations: 211
Function evaluations: 453
Current VFE: -112.67675000887903
Energy of Supercell: -2416.579235909378
Unrelaxed Cell Volume: 8703.695101035053
Current Relaxed Cell Volume: 7895.569303379152
Current Relaxation Volume: 808.1257976559009
Current Cell:
[[ 2.50743158e+01 0.00000000e+00 0.00000000e+00]
[ 6.77004489e-05 1.77450480e+01 0.00000000e+00]
[-2.22937574e-05 3.64877090e-04 1.77450481e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:56:32 -2525.733276* 0.2474
FIRE: 1 16:56:32 -2525.738540* 0.2292
FIRE: 2 16:56:32 -2525.747368* 0.1952
FIRE: 3 16:56:32 -2525.757233* 0.1499
FIRE: 4 16:56:32 -2525.765991* 0.0993
FIRE: 5 16:56:32 -2525.772649* 0.0624
FIRE: 6 16:56:32 -2525.777200* 0.0877
FIRE: 7 16:56:32 -2525.779965* 0.0941
FIRE: 8 16:56:32 -2525.781419* 0.0809
FIRE: 9 16:56:32 -2525.781638* 0.0800
FIRE: 10 16:56:32 -2525.782054* 0.0783
FIRE: 11 16:56:32 -2525.782627* 0.0757
FIRE: 12 16:56:32 -2525.783301* 0.0719
FIRE: 13 16:56:32 -2525.784020* 0.0668
FIRE: 14 16:56:32 -2525.784727* 0.0603
FIRE: 15 16:56:32 -2525.785379* 0.0522
FIRE: 16 16:56:32 -2525.786001* 0.0414
FIRE: 17 16:56:32 -2525.786548* 0.0275
FIRE: 18 16:56:32 -2525.786991* 0.0197
FIRE: 19 16:56:32 -2525.787335* 0.0263
FIRE: 20 16:56:32 -2525.787632* 0.0305
FIRE: 21 16:56:32 -2525.787966* 0.0315
FIRE: 22 16:56:32 -2525.788399* 0.0312
FIRE: 23 16:56:32 -2525.788915* 0.0239
FIRE: 24 16:56:32 -2525.789411* 0.0119
FIRE: 25 16:56:32 -2525.789776* 0.0108
FIRE: 26 16:56:32 -2525.789952* 0.0100
FIRE: 27 16:56:32 -2525.789980* 0.0091
FIRE: 28 16:56:32 -2525.790031* 0.0078
FIRE: 29 16:56:32 -2525.790094* 0.0072
FIRE: 30 16:56:32 -2525.790157* 0.0064
FIRE: 31 16:56:32 -2525.790210* 0.0054
FIRE: 32 16:56:32 -2525.790246* 0.0040
FIRE: 33 16:56:32 -2525.790266* 0.0050
FIRE: 34 16:56:32 -2525.790275* 0.0057
FIRE: 35 16:56:32 -2525.790276* 0.0056
FIRE: 36 16:56:32 -2525.790279* 0.0054
FIRE: 37 16:56:32 -2525.790282* 0.0051
FIRE: 38 16:56:32 -2525.790287* 0.0047
FIRE: 39 16:56:32 -2525.790292* 0.0042
FIRE: 40 16:56:32 -2525.790297* 0.0036
FIRE: 41 16:56:32 -2525.790303* 0.0030
FIRE: 42 16:56:32 -2525.790308* 0.0023
FIRE: 43 16:56:32 -2525.790314* 0.0015
FIRE: 44 16:56:32 -2525.790320* 0.0013
FIRE: 45 16:56:32 -2525.790325* 0.0014
FIRE: 46 16:56:32 -2525.790330* 0.0015
FIRE: 47 16:56:33 -2525.790335* 0.0017
FIRE: 48 16:56:33 -2525.790341* 0.0020
FIRE: 49 16:56:33 -2525.790348* 0.0021
FIRE: 50 16:56:33 -2525.790356* 0.0020
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -112.734535
Iterations: 172
Function evaluations: 383
Current VFE: -112.73453502479288
Energy of Supercell: -2416.579235909378
Unrelaxed Cell Volume: 8703.695101035053
Current Relaxed Cell Volume: 7895.868725396904
Current Relaxation Volume: 807.8263756381493
Current Cell:
[[ 2.50882293e+01 0.00000000e+00 0.00000000e+00]
[ 6.84716412e-05 1.77404630e+01 0.00000000e+00]
[-2.28207589e-05 3.59869713e-04 1.77404633e+01]]
==========
Loop: 3
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:56:42 -2525.791061* 0.0018
FIRE: 1 16:56:42 -2525.791062* 0.0018
FIRE: 2 16:56:42 -2525.791064* 0.0016
FIRE: 3 16:56:42 -2525.791066* 0.0014
FIRE: 4 16:56:42 -2525.791069* 0.0012
FIRE: 5 16:56:42 -2525.791072* 0.0010
FIRE: 6 16:56:42 -2525.791074* 0.0008
Relaxation Completed. Steps: 6
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -112.734549
Iterations: 350
Function evaluations: 649
Current VFE: -112.73454910037935
Energy of Supercell: -2416.579235909378
Unrelaxed Cell Volume: 8703.695101035053
Current Relaxed Cell Volume: 7895.868655040044
Current Relaxation Volume: 807.8264459950087
Current Cell:
[[ 2.50882913e+01 0.00000000e+00 0.00000000e+00]
[ 3.57968236e-09 1.77404409e+01 0.00000000e+00]
[-2.86000649e-07 4.20762799e-06 1.77404415e+01]]
==========
Loop: 4
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:56:48 -2525.791075* 0.0008
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -112.734549
Iterations: 116
Function evaluations: 283
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 16:56:50 -2525.791075* 0.0008
FIRE: 1 16:56:50 -2525.791075* 0.0009
FIRE: 2 16:56:50 -2525.791076* 0.0009
FIRE: 3 16:56:50 -2525.791077* 0.0009
FIRE: 4 16:56:50 -2525.791078* 0.0008
FIRE: 5 16:56:50 -2525.791080* 0.0008
FIRE: 6 16:56:50 -2525.791082* 0.0006
FIRE: 7 16:56:50 -2525.791083* 0.0006
FIRE: 8 16:56:50 -2525.791085* 0.0007
FIRE: 9 16:56:50 -2525.791088* 0.0007
FIRE: 10 16:56:50 -2525.791090* 0.0005
FIRE: 11 16:56:50 -2525.791092* 0.0003
FIRE: 12 16:56:50 -2525.791094* 0.0003
FIRE: 13 16:56:50 -2525.791095* 0.0001
FIRE: 14 16:56:50 -2525.791096* 0.0002
FIRE: 15 16:56:50 -2525.791096* 0.0002
FIRE: 16 16:56:51 -2525.791096* 0.0001
FIRE: 17 16:56:51 -2525.791096* 0.0001
FIRE: 18 16:56:51 -2525.791096* 0.0001
FIRE: 19 16:56:51 -2525.791096* 0.0001
FIRE: 20 16:56:51 -2525.791096* 0.0001
Optimization terminated successfully.
Current function value: -112.734570
Iterations: 218
Function evaluations: 477
---------------
Calculation Completed.
Number Of Atoms in Supercell: 686
Vacancy Formation Energy (relaxed): -112.73457006306126
Vacancy Formation Energy (unrelaxed): 2.058413848388682
Unrelaxed Cell Volume: 8703.695101035053
Relaxed Cell Volume: 7895.868655040044
Relaxation Volume: 807.8264459950087
Relaxed Cell Vector:
[25.088419337025716, 3.6685643262555155e-09, 17.740396966840763, -2.8334762416391937e-07, 4.2744718332479385e-06, 17.740397149608043]
Unrelaxed Cell Vector:
[20.570012532174587, 0.0, 20.570012532174587, 0.0, 0.0, 20.570012532174587]
Relaxed Cell:
[[ 2.50884193e+01 0.00000000e+00 0.00000000e+00]
[ 3.66856433e-09 1.77403970e+01 0.00000000e+00]
[-2.83347624e-07 4.27447183e-06 1.77403971e+01]]
Unrelaxed Cell:
[[20.57001253 0. 0. ]
[ 0. 20.57001253 0. ]
[ 0. 0. 20.57001253]]
[Calculation Results Summary]
Sizes: [5, 6, 7]
Unrelaxed Formation Energy By Size:
[2.0584138483859533, 2.0584138483854986, 2.058413848388682]
Formation Energy By Size:
[-25.471129045753855, -70.16896393569277, -112.73457006306126]
Relaxation Volume By Size:
[61.25831323644161, 509.42689924156184, 807.8264459950087]
[Extrapolation]
Fitting with 2 points, including orders [0, 3]
Fit with data beginning 0
Fit with Size: [5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [2.05841385 2.05841385]
Fitting Results: (array([2.05841385e+00, 1.34910626e-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: [-25.47112905 -70.16896394]
Fitting Results: (array([ -131.56708878, 13261.99496734]), 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: [ 61.25831324 509.42689924]
Fitting Results: (array([ 1125.04308881, -132973.09694657]), array([], dtype=float64), 2, array([1.41424176, 0.00238316]))
Fit with data beginning 1
Fit with Size: [6 7]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.00462963]
[1. 0.00291545]]
Data for Fitting: [2.05841385 2.05841385]
Fitting Results: (array([ 2.05841385e+00, -1.85717000e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03]))
Fit with Size: [6 7]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.00462963]
[1. 0.00291545]]
Data for Fitting: [ -70.16896394 -112.73457006]
Fitting Results: (array([ -185.1296167 , 24831.50099815]), 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: [509.42689924 807.826446 ]
Fitting Results: (array([ 1315.34063575, -174077.36708559]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03]))
Fitting with 3 points, including orders [0, 3]
Fit with data beginning 0
Fit with Size: [5 6 7]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]
[1. 0.00291545]]
Data for Fitting: [2.05841385 2.05841385 2.05841385]
Fitting Results: (array([ 2.05841385e+00, -4.43256948e-10]), array([3.29856655e-24]), 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: [ -25.47112905 -70.16896394 -112.73457006]
Fitting Results: (array([ -155.57903999, 16620.20598067]), array([111.27724785]), 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: [ 61.25831324 509.42689924 807.826446 ]
Fitting Results: (array([ 1210.35301702, -144904.18651151]), array([1404.59340403]), 2, array([1.73207406, 0.00365829]))
Fitting with 3 points, including orders [0, 3, 4]
Fit with data beginning 0
Fit with Size: [5 6 7]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 1.60000000e-03]
[1.00000000e+00 4.62962963e-03 7.71604938e-04]
[1.00000000e+00 2.91545190e-03 4.16493128e-04]]
Data for Fitting: [2.05841385 2.05841385 2.05841385]
Fitting Results: (array([ 2.05841385e+00, -1.25402780e-08, 5.15697684e-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: [ -25.47112905 -70.16896394 -112.73457006]
Fitting Results: (array([-2.41283880e+02, 8.68819618e+04, -2.99526840e+05]), 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: [ 61.25831324 509.42689924 807.826446 ]
Fitting Results: (array([ 1514.84612851, -394530.93658488, 1064162.29837938]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05]))
Fitting with 3 points, including orders [0, 3, 5]
Fit with data beginning 0
Fit with Size: [5 6 7]
Orders: [0, 3, 5]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 3.20000000e-04]
[1.00000000e+00 4.62962963e-03 1.28600823e-04]
[1.00000000e+00 2.91545190e-03 5.94990183e-05]]
Data for Fitting: [2.05841385 2.05841385 2.05841385]
Fitting Results: (array([ 2.05841385e+00, -6.73042187e-09, 1.20892759e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05]))
Fit with Size: [5 6 7]
Orders: [0, 3, 5]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 3.20000000e-04]
[1.00000000e+00 4.62962963e-03 1.28600823e-04]
[1.00000000e+00 2.91545190e-03 5.94990183e-05]]
Data for Fitting: [ -25.47112905 -70.16896394 -112.73457006]
Fitting Results: (array([-2.25875328e+02, 5.31372332e+04, -7.02167708e+05]), 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: [ 61.25831324 509.42689924 807.826446 ]
Fitting Results: (array([ 1.46010245e+03, -2.74642288e+05, 2.49466927e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05]))
Fitting with 3 points, including orders [0, 3, 6]
Fit with data beginning 0
Fit with Size: [5 6 7]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 6.40000000e-05]
[1.00000000e+00 4.62962963e-03 2.14334705e-05]
[1.00000000e+00 2.91545190e-03 8.49985975e-06]]
Data for Fitting: [2.05841385 2.05841385 2.05841385]
Fitting Results: (array([ 2.05841385e+00, -4.81287538e-09, 3.91761626e-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: [ -25.47112905 -70.16896394 -112.73457006]
Fitting Results: (array([-2.15842075e+02, 4.19997654e+04, -2.27542464e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06]))
Fit with Size: [5 6 7]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 6.40000000e-05]
[1.00000000e+00 4.62962963e-03 2.14334705e-05]
[1.00000000e+00 2.91545190e-03 8.49985975e-06]]
Data for Fitting: [ 61.25831324 509.42689924 807.826446 ]
Fitting Results: (array([ 1.42445620e+03, -2.35072968e+05, 8.08415405e+06]), 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:
[[2.0584138483848737, 2.058413848394096], [2.0584138483890086], [2.0584138484037635], [2.058413848401111], [2.0584138483993843]]
Formation Energy Fits By Size:
[[-131.56708878450993, -185.1296167048848], [-155.57903999029153], [-241.2838798472132], [-225.875327987489], [-215.8420753748244]]
Relaxation Volume Fits By Size:
[[1125.0430888090343, 1315.3406357489025], [1210.3530170202807], [1514.8461285084406], [1460.1024535056442], [1424.4562016547898]]
[Final Results]
[
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"instance-id" 1
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"host-wyckoff-species" {
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"reservoir-alpha" {
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"host-removed-atom" {
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