Enter the name of the KIM Model you wish to perform calculations for:
Enter the name of the species you wish to simulate:
Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'):
Enter the lattice constant 'a' in meters:
If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored):
Parameters Input: Fe bcc EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 [2.8667457550764093]
CELL_SIZE_MIN: 5
CELL_SIZE_MAX: 7
Smallest System Size: 250
Largest System Size: 686
[Calculation]
Supercell Size:
5
Unrelaxed Cell:
[[14.33372878 0. 0. ]
[ 0. 14.33372878 0. ]
[ 0. 0. 14.33372878]]
Unrelaxed Cell Vector:
[14.333728775382045, 0.0, 14.333728775382045, 0.0, 0.0, 14.333728775382045]
Unrelaxed Cell Energy:
-1070.0793811205926
Energy of Unrelaxed Cell With Vacancy:
-1070.0793811205926
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:57:57 -1062.925227* 0.7755
FIRE: 1 15:57:57 -1062.973519* 0.6829
FIRE: 2 15:57:57 -1063.048431* 0.5294
FIRE: 3 15:57:57 -1063.125679* 0.3588
FIRE: 4 15:57:57 -1063.194763* 0.2765
FIRE: 5 15:57:57 -1063.255111* 0.2467
FIRE: 6 15:57:57 -1063.302308* 0.1598
FIRE: 7 15:57:57 -1063.326489* 0.0976
FIRE: 8 15:57:57 -1063.322377* 0.1313
FIRE: 9 15:57:57 -1063.324180* 0.1293
FIRE: 10 15:57:57 -1063.327494* 0.1251
FIRE: 11 15:57:57 -1063.331803* 0.1185
FIRE: 12 15:57:57 -1063.336483* 0.1092
FIRE: 13 15:57:57 -1063.340945* 0.0967
FIRE: 14 15:57:57 -1063.344748* 0.0806
FIRE: 15 15:57:57 -1063.347666* 0.0606
FIRE: 16 15:57:57 -1063.349805* 0.0343
FIRE: 17 15:57:57 -1063.350906* 0.0253
FIRE: 18 15:57:57 -1063.350758* 0.0315
FIRE: 19 15:57:57 -1063.350813* 0.0311
FIRE: 20 15:57:57 -1063.350918* 0.0304
FIRE: 21 15:57:57 -1063.351066* 0.0292
FIRE: 22 15:57:57 -1063.351248* 0.0277
FIRE: 23 15:57:57 -1063.351450* 0.0259
FIRE: 24 15:57:57 -1063.351660* 0.0237
FIRE: 25 15:57:57 -1063.351864* 0.0211
FIRE: 26 15:57:57 -1063.352068* 0.0178
FIRE: 27 15:57:57 -1063.352251* 0.0138
FIRE: 28 15:57:57 -1063.352387* 0.0088
FIRE: 29 15:57:57 -1063.352450* 0.0047
FIRE: 30 15:57:57 -1063.352432* 0.0055
FIRE: 31 15:57:57 -1063.352434* 0.0054
FIRE: 32 15:57:57 -1063.352438* 0.0052
FIRE: 33 15:57:57 -1063.352444* 0.0050
FIRE: 34 15:57:57 -1063.352451* 0.0046
FIRE: 35 15:57:57 -1063.352459* 0.0042
FIRE: 36 15:57:57 -1063.352467* 0.0037
FIRE: 37 15:57:57 -1063.352476* 0.0033
FIRE: 38 15:57:57 -1063.352485* 0.0031
FIRE: 39 15:57:57 -1063.352495* 0.0028
FIRE: 40 15:57:57 -1063.352503* 0.0024
FIRE: 41 15:57:57 -1063.352510* 0.0019
FIRE: 42 15:57:57 -1063.352515* 0.0018
FIRE: 43 15:57:57 -1063.352516* 0.0021
FIRE: 44 15:57:57 -1063.352516* 0.0021
FIRE: 45 15:57:57 -1063.352516* 0.0020
FIRE: 46 15:57:57 -1063.352517* 0.0019
FIRE: 47 15:57:57 -1063.352517* 0.0018
FIRE: 48 15:57:57 -1063.352518* 0.0017
FIRE: 49 15:57:57 -1063.352518* 0.0016
FIRE: 50 15:57:57 -1063.352519* 0.0014
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.437174
Iterations: 581
Function evaluations: 988
Current VFE: 2.437174342957178
Energy of Supercell: -1070.0793811205926
Unrelaxed Cell Volume: 2944.9474345438884
Current Relaxed Cell Volume: 2938.6579854499328
Current Relaxation Volume: 6.289449093955682
Current Cell:
[[ 1.43235172e+01 0.00000000e+00 0.00000000e+00]
[ 4.85967856e-08 1.43235178e+01 0.00000000e+00]
[-1.39096538e-07 7.41966013e-08 1.43235174e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:58:02 -1063.361889* 0.0155
FIRE: 1 15:58:02 -1063.361926* 0.0140
FIRE: 2 15:58:02 -1063.361985* 0.0112
FIRE: 3 15:58:02 -1063.362050* 0.0078
FIRE: 4 15:58:02 -1063.362109* 0.0074
FIRE: 5 15:58:02 -1063.362159* 0.0070
FIRE: 6 15:58:02 -1063.362194* 0.0045
FIRE: 7 15:58:02 -1063.362209* 0.0017
FIRE: 8 15:58:02 -1063.362200* 0.0041
FIRE: 9 15:58:02 -1063.362201* 0.0039
FIRE: 10 15:58:02 -1063.362203* 0.0035
FIRE: 11 15:58:02 -1063.362205* 0.0030
FIRE: 12 15:58:02 -1063.362207* 0.0023
FIRE: 13 15:58:02 -1063.362209* 0.0019
FIRE: 14 15:58:02 -1063.362211* 0.0019
FIRE: 15 15:58:02 -1063.362213* 0.0018
FIRE: 16 15:58:02 -1063.362214* 0.0016
FIRE: 17 15:58:02 -1063.362216* 0.0012
FIRE: 18 15:58:02 -1063.362217* 0.0007
Relaxation Completed. Steps: 18
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.436836
Iterations: 153
Function evaluations: 347
Current VFE: 2.436836070975687
Energy of Supercell: -1070.0793811205926
Unrelaxed Cell Volume: 2944.9474345438884
Current Relaxed Cell Volume: 2938.4472919776513
Current Relaxation Volume: 6.500142566237173
Current Cell:
[[ 1.43231749e+01 0.00000000e+00 0.00000000e+00]
[ 4.79342089e-08 1.43231751e+01 0.00000000e+00]
[-1.42473165e-07 7.56637070e-08 1.43231753e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:58:03 -1063.362228* 0.0004
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.436836
Iterations: 121
Function evaluations: 281
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:58:04 -1063.362228* 0.0004
FIRE: 1 15:58:04 -1063.362228* 0.0003
FIRE: 2 15:58:04 -1063.362228* 0.0002
FIRE: 3 15:58:04 -1063.362228* 0.0002
FIRE: 4 15:58:04 -1063.362228* 0.0003
FIRE: 5 15:58:04 -1063.362228* 0.0003
FIRE: 6 15:58:04 -1063.362228* 0.0002
FIRE: 7 15:58:04 -1063.362228* 0.0002
FIRE: 8 15:58:04 -1063.362228* 0.0001
FIRE: 9 15:58:04 -1063.362228* 0.0000
FIRE: 10 15:58:04 -1063.362228* 0.0000
FIRE: 11 15:58:04 -1063.362228* 0.0000
FIRE: 12 15:58:04 -1063.362228* 0.0000
FIRE: 13 15:58:04 -1063.362228* 0.0000
FIRE: 14 15:58:04 -1063.362228* 0.0000
FIRE: 15 15:58:04 -1063.362228* 0.0000
FIRE: 16 15:58:04 -1063.362228* 0.0000
FIRE: 17 15:58:04 -1063.362228* 0.0000
FIRE: 18 15:58:04 -1063.362228* 0.0000
FIRE: 19 15:58:04 -1063.362228* 0.0000
FIRE: 20 15:58:04 -1063.362228* 0.0000
Optimization terminated successfully.
Current function value: 2.436836
Iterations: 162
Function evaluations: 397
---------------
Calculation Completed.
Number Of Atoms in Supercell: 250
Vacancy Formation Energy (relaxed): 2.436835699500989
Vacancy Formation Energy (unrelaxed): 2.873836662784697
Unrelaxed Cell Volume: 2944.9474345438884
Relaxed Cell Volume: 2938.4472919776513
Relaxation Volume: 6.500142566237173
Relaxed Cell Vector:
[14.323175928630052, 4.908654227801201e-08, 14.323176298466862, -1.417806704952868e-07, 7.590543638156742e-08, 14.323176685046585]
Unrelaxed Cell Vector:
[14.333728775382045, 0.0, 14.333728775382045, 0.0, 0.0, 14.333728775382045]
Relaxed Cell:
[[ 1.43231759e+01 0.00000000e+00 0.00000000e+00]
[ 4.90865423e-08 1.43231763e+01 0.00000000e+00]
[-1.41780670e-07 7.59054364e-08 1.43231767e+01]]
Unrelaxed Cell:
[[14.33372878 0. 0. ]
[ 0. 14.33372878 0. ]
[ 0. 0. 14.33372878]]
Supercell Size:
6
Unrelaxed Cell:
[[17.20047453 0. 0. ]
[ 0. 17.20047453 0. ]
[ 0. 0. 17.20047453]]
Unrelaxed Cell Vector:
[17.200474530458457, 0.0, 17.200474530458457, 0.0, 0.0, 17.200474530458457]
Unrelaxed Cell Energy:
-1849.097170576318
Energy of Unrelaxed Cell With Vacancy:
-1849.097170576318
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:58:06 -1841.943016* 0.7755
FIRE: 1 15:58:06 -1841.991308* 0.6829
FIRE: 2 15:58:06 -1842.066221* 0.5294
FIRE: 3 15:58:06 -1842.143475* 0.3588
FIRE: 4 15:58:06 -1842.212574* 0.2766
FIRE: 5 15:58:06 -1842.272925* 0.2468
FIRE: 6 15:58:06 -1842.320041* 0.1596
FIRE: 7 15:58:06 -1842.343988* 0.0972
FIRE: 8 15:58:06 -1842.339712* 0.1316
FIRE: 9 15:58:06 -1842.341573* 0.1295
FIRE: 10 15:58:06 -1842.344997* 0.1253
FIRE: 11 15:58:06 -1842.349457* 0.1188
FIRE: 12 15:58:06 -1842.354315* 0.1095
FIRE: 13 15:58:06 -1842.358960* 0.0970
FIRE: 14 15:58:06 -1842.362933* 0.0808
FIRE: 15 15:58:06 -1842.365993* 0.0605
FIRE: 16 15:58:06 -1842.368263* 0.0339
FIRE: 17 15:58:06 -1842.369519* 0.0267
FIRE: 18 15:58:06 -1842.369635* 0.0329
FIRE: 19 15:58:06 -1842.369704* 0.0325
FIRE: 20 15:58:06 -1842.369837* 0.0318
FIRE: 21 15:58:06 -1842.370025* 0.0307
FIRE: 22 15:58:06 -1842.370256* 0.0293
FIRE: 23 15:58:06 -1842.370515* 0.0275
FIRE: 24 15:58:06 -1842.370786* 0.0253
FIRE: 25 15:58:06 -1842.371053* 0.0228
FIRE: 26 15:58:06 -1842.371325* 0.0195
FIRE: 27 15:58:06 -1842.371580* 0.0155
FIRE: 28 15:58:06 -1842.371789* 0.0105
FIRE: 29 15:58:06 -1842.371931* 0.0068
FIRE: 30 15:58:06 -1842.371997* 0.0098
FIRE: 31 15:58:06 -1842.372004* 0.0117
FIRE: 32 15:58:06 -1842.372011* 0.0116
FIRE: 33 15:58:06 -1842.372024* 0.0113
FIRE: 34 15:58:06 -1842.372043* 0.0108
FIRE: 35 15:58:06 -1842.372067* 0.0103
FIRE: 36 15:58:06 -1842.372095* 0.0096
FIRE: 37 15:58:06 -1842.372125* 0.0088
FIRE: 38 15:58:06 -1842.372156* 0.0079
FIRE: 39 15:58:06 -1842.372189* 0.0068
FIRE: 40 15:58:06 -1842.372223* 0.0056
FIRE: 41 15:58:06 -1842.372256* 0.0041
FIRE: 42 15:58:06 -1842.372284* 0.0033
FIRE: 43 15:58:06 -1842.372305* 0.0028
FIRE: 44 15:58:06 -1842.372320* 0.0036
FIRE: 45 15:58:06 -1842.372330* 0.0052
FIRE: 46 15:58:06 -1842.372340* 0.0064
FIRE: 47 15:58:06 -1842.372353* 0.0068
FIRE: 48 15:58:06 -1842.372370* 0.0063
FIRE: 49 15:58:06 -1842.372387* 0.0047
FIRE: 50 15:58:06 -1842.372394* 0.0018
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.438914
Iterations: 532
Function evaluations: 909
Current VFE: 2.438913573922264
Energy of Supercell: -1849.097170576318
Unrelaxed Cell Volume: 5088.869166891844
Current Relaxed Cell Volume: 5082.521458299062
Current Relaxation Volume: 6.347708592781601
Current Cell:
[[1.71933199e+01 0.00000000e+00 0.00000000e+00]
[6.06329377e-07 1.71933197e+01 0.00000000e+00]
[7.53667089e-07 2.55868299e-07 1.71933197e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:58:13 -1842.377939* 0.0102
FIRE: 1 15:58:13 -1842.377953* 0.0090
FIRE: 2 15:58:13 -1842.377974* 0.0070
FIRE: 3 15:58:13 -1842.377996* 0.0045
FIRE: 4 15:58:13 -1842.378013* 0.0050
FIRE: 5 15:58:13 -1842.378026* 0.0043
FIRE: 6 15:58:13 -1842.378034* 0.0023
FIRE: 7 15:58:13 -1842.378035* 0.0014
FIRE: 8 15:58:13 -1842.378035* 0.0014
FIRE: 9 15:58:13 -1842.378036* 0.0013
FIRE: 10 15:58:13 -1842.378036* 0.0012
FIRE: 11 15:58:13 -1842.378037* 0.0011
FIRE: 12 15:58:13 -1842.378038* 0.0010
Relaxation Completed. Steps: 12
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.438814
Iterations: 156
Function evaluations: 353
Current VFE: 2.4388135302835963
Energy of Supercell: -1849.097170576318
Unrelaxed Cell Volume: 5088.869166891844
Current Relaxed Cell Volume: 5082.4096149550605
Current Relaxation Volume: 6.4595519367831
Current Cell:
[[1.71931937e+01 0.00000000e+00 0.00000000e+00]
[6.16346884e-07 1.71931937e+01 0.00000000e+00]
[7.48736054e-07 2.61787908e-07 1.71931935e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:58:15 -1842.378040* 0.0008
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.438814
Iterations: 120
Function evaluations: 291
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:58:17 -1842.378040* 0.0008
FIRE: 1 15:58:17 -1842.378040* 0.0008
FIRE: 2 15:58:17 -1842.378040* 0.0006
FIRE: 3 15:58:17 -1842.378041* 0.0004
FIRE: 4 15:58:17 -1842.378041* 0.0003
FIRE: 5 15:58:17 -1842.378041* 0.0002
FIRE: 6 15:58:17 -1842.378041* 0.0003
FIRE: 7 15:58:17 -1842.378041* 0.0003
FIRE: 8 15:58:17 -1842.378041* 0.0003
FIRE: 9 15:58:17 -1842.378042* 0.0003
FIRE: 10 15:58:17 -1842.378042* 0.0002
FIRE: 11 15:58:17 -1842.378042* 0.0002
FIRE: 12 15:58:17 -1842.378042* 0.0002
FIRE: 13 15:58:17 -1842.378042* 0.0001
FIRE: 14 15:58:18 -1842.378042* 0.0001
FIRE: 15 15:58:18 -1842.378042* 0.0001
FIRE: 16 15:58:18 -1842.378042* 0.0001
FIRE: 17 15:58:18 -1842.378042* 0.0001
FIRE: 18 15:58:18 -1842.378042* 0.0001
FIRE: 19 15:58:18 -1842.378042* 0.0001
FIRE: 20 15:58:18 -1842.378042* 0.0001
Optimization terminated successfully.
Current function value: 2.438811
Iterations: 202
Function evaluations: 450
---------------
Calculation Completed.
Number Of Atoms in Supercell: 432
Vacancy Formation Energy (relaxed): 2.438811350230935
Vacancy Formation Energy (unrelaxed): 2.873836662780377
Unrelaxed Cell Volume: 5088.869166891844
Relaxed Cell Volume: 5082.4096149550605
Relaxation Volume: 6.4595519367831
Relaxed Cell Vector:
[17.19319656015643, 6.304128210200905e-07, 17.19319666041649, 7.429392919201669e-07, 2.6294757612269987e-07, 17.193196595389786]
Unrelaxed Cell Vector:
[17.200474530458457, 0.0, 17.200474530458457, 0.0, 0.0, 17.200474530458457]
Relaxed Cell:
[[1.71931966e+01 0.00000000e+00 0.00000000e+00]
[6.30412821e-07 1.71931967e+01 0.00000000e+00]
[7.42939292e-07 2.62947576e-07 1.71931966e+01]]
Unrelaxed Cell:
[[17.20047453 0. 0. ]
[ 0. 17.20047453 0. ]
[ 0. 0. 17.20047453]]
Supercell Size:
7
Unrelaxed Cell:
[[20.06722029 0. 0. ]
[ 0. 20.06722029 0. ]
[ 0. 0. 20.06722029]]
Unrelaxed Cell Vector:
[20.067220285534866, 0.0, 20.067220285534866, 0.0, 0.0, 20.067220285534866]
Unrelaxed Cell Energy:
-2936.2978217952905
Energy of Unrelaxed Cell With Vacancy:
-2936.2978217952905
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:58:21 -2929.143668* 0.7755
FIRE: 1 15:58:21 -2929.191959* 0.6829
FIRE: 2 15:58:21 -2929.266872* 0.5294
FIRE: 3 15:58:21 -2929.344127* 0.3588
FIRE: 4 15:58:21 -2929.413226* 0.2766
FIRE: 5 15:58:21 -2929.473581* 0.2468
FIRE: 6 15:58:21 -2929.520701* 0.1596
FIRE: 7 15:58:21 -2929.544636* 0.0972
FIRE: 8 15:58:21 -2929.540288* 0.1315
FIRE: 9 15:58:21 -2929.542144* 0.1295
FIRE: 10 15:58:21 -2929.545562* 0.1253
FIRE: 11 15:58:21 -2929.550017* 0.1188
FIRE: 12 15:58:21 -2929.554877* 0.1095
FIRE: 13 15:58:21 -2929.559539* 0.0970
FIRE: 14 15:58:21 -2929.563549* 0.0809
FIRE: 15 15:58:21 -2929.566669* 0.0607
FIRE: 16 15:58:21 -2929.569028* 0.0342
FIRE: 17 15:58:21 -2929.570391* 0.0271
FIRE: 18 15:58:21 -2929.570601* 0.0326
FIRE: 19 15:58:21 -2929.570668* 0.0322
FIRE: 20 15:58:21 -2929.570797* 0.0315
FIRE: 21 15:58:21 -2929.570980* 0.0305
FIRE: 22 15:58:21 -2929.571207* 0.0291
FIRE: 23 15:58:21 -2929.571462* 0.0273
FIRE: 24 15:58:21 -2929.571732* 0.0252
FIRE: 25 15:58:21 -2929.572002* 0.0228
FIRE: 26 15:58:21 -2929.572284* 0.0197
FIRE: 27 15:58:21 -2929.572560* 0.0158
FIRE: 28 15:58:21 -2929.572807* 0.0110
FIRE: 29 15:58:21 -2929.573006* 0.0067
FIRE: 30 15:58:21 -2929.573150* 0.0098
FIRE: 31 15:58:21 -2929.573249* 0.0119
FIRE: 32 15:58:21 -2929.573331* 0.0126
FIRE: 33 15:58:21 -2929.573428* 0.0152
FIRE: 34 15:58:21 -2929.573562* 0.0156
FIRE: 35 15:58:21 -2929.573730* 0.0126
FIRE: 36 15:58:21 -2929.573879* 0.0062
FIRE: 37 15:58:21 -2929.573922* 0.0030
FIRE: 38 15:58:21 -2929.573928* 0.0029
FIRE: 39 15:58:21 -2929.573938* 0.0027
FIRE: 40 15:58:21 -2929.573952* 0.0025
FIRE: 41 15:58:21 -2929.573967* 0.0021
FIRE: 42 15:58:21 -2929.573980* 0.0018
FIRE: 43 15:58:21 -2929.573991* 0.0016
FIRE: 44 15:58:21 -2929.573999* 0.0014
FIRE: 45 15:58:21 -2929.574003* 0.0013
FIRE: 46 15:58:21 -2929.574005* 0.0016
FIRE: 47 15:58:21 -2929.574005* 0.0016
FIRE: 48 15:58:21 -2929.574006* 0.0015
FIRE: 49 15:58:21 -2929.574007* 0.0015
FIRE: 50 15:58:21 -2929.574008* 0.0014
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.439980
Iterations: 377
Function evaluations: 692
Current VFE: 2.4399797676646813
Energy of Supercell: -2936.2978217952905
Unrelaxed Cell Volume: 8080.935760388438
Current Relaxed Cell Volume: 8074.572223424792
Current Relaxation Volume: 6.363536963645856
Current Cell:
[[2.00619508e+01 0.00000000e+00 0.00000000e+00]
[4.53243458e-05 2.00619515e+01 0.00000000e+00]
[5.50670652e-05 4.43563894e-05 2.00619520e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:58:27 -2929.577525* 0.0043
FIRE: 1 15:58:27 -2929.577530* 0.0039
FIRE: 2 15:58:27 -2929.577540* 0.0033
FIRE: 3 15:58:27 -2929.577550* 0.0027
FIRE: 4 15:58:27 -2929.577558* 0.0029
FIRE: 5 15:58:27 -2929.577564* 0.0025
FIRE: 6 15:58:27 -2929.577567* 0.0014
FIRE: 7 15:58:27 -2929.577568* 0.0010
Relaxation Completed. Steps: 7
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.439936
Iterations: 275
Function evaluations: 523
Current VFE: 2.4399362631597796
Energy of Supercell: -2936.2978217952905
Unrelaxed Cell Volume: 8080.935760388438
Current Relaxed Cell Volume: 8074.500888346751
Current Relaxation Volume: 6.434872041687413
Current Cell:
[[2.00618916e+01 0.00000000e+00 0.00000000e+00]
[4.85494439e-05 2.00618925e+01 0.00000000e+00]
[3.65695900e-05 5.54268954e-05 2.00618929e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:58:32 -2929.577568* 0.0009
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 2.439936
Iterations: 238
Function evaluations: 454
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:58:36 -2929.577568* 0.0009
FIRE: 1 15:58:36 -2929.577569* 0.0008
FIRE: 2 15:58:36 -2929.577569* 0.0006
FIRE: 3 15:58:36 -2929.577570* 0.0003
FIRE: 4 15:58:36 -2929.577570* 0.0003
FIRE: 5 15:58:36 -2929.577570* 0.0003
FIRE: 6 15:58:36 -2929.577570* 0.0003
FIRE: 7 15:58:36 -2929.577570* 0.0003
FIRE: 8 15:58:36 -2929.577570* 0.0002
FIRE: 9 15:58:36 -2929.577570* 0.0002
FIRE: 10 15:58:36 -2929.577570* 0.0002
FIRE: 11 15:58:36 -2929.577570* 0.0002
FIRE: 12 15:58:36 -2929.577570* 0.0001
FIRE: 13 15:58:36 -2929.577570* 0.0001
FIRE: 14 15:58:36 -2929.577570* 0.0001
FIRE: 15 15:58:36 -2929.577570* 0.0001
FIRE: 16 15:58:36 -2929.577570* 0.0001
FIRE: 17 15:58:36 -2929.577570* 0.0001
FIRE: 18 15:58:36 -2929.577570* 0.0001
FIRE: 19 15:58:36 -2929.577570* 0.0001
FIRE: 20 15:58:36 -2929.577570* 0.0001
Optimization terminated successfully.
Current function value: 2.439934
Iterations: 322
Function evaluations: 647
---------------
Calculation Completed.
Number Of Atoms in Supercell: 686
Vacancy Formation Energy (relaxed): 2.439934003808048
Vacancy Formation Energy (unrelaxed): 2.8738366627871983
Unrelaxed Cell Volume: 8080.935760388438
Relaxed Cell Volume: 8074.500888346751
Relaxation Volume: 6.434872041687413
Relaxed Cell Vector:
[20.061897380617815, -7.36651932982387e-07, 20.061897789134775, 3.7451038513064716e-07, 5.677862493179007e-07, 20.061897104383327]
Unrelaxed Cell Vector:
[20.067220285534866, 0.0, 20.067220285534866, 0.0, 0.0, 20.067220285534866]
Relaxed Cell:
[[ 2.00618974e+01 0.00000000e+00 0.00000000e+00]
[-7.36651933e-07 2.00618978e+01 0.00000000e+00]
[ 3.74510385e-07 5.67786249e-07 2.00618971e+01]]
Unrelaxed Cell:
[[20.06722029 0. 0. ]
[ 0. 20.06722029 0. ]
[ 0. 0. 20.06722029]]
[Calculation Results Summary]
Sizes: [5, 6, 7]
Unrelaxed Formation Energy By Size:
[2.873836662784697, 2.873836662780377, 2.8738366627871983]
Formation Energy By Size:
[2.436835699500989, 2.438811350230935, 2.439934003808048]
Relaxation Volume By Size:
[6.500142566237173, 6.4595519367831, 6.434872041687413]
[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: [2.87383666 2.87383666]
Fitting Results: (array([2.87383666e+00, 1.28202363e-09]), 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: [2.4368357 2.43881135]
Fitting Results: (array([ 2.44152516, -0.58618208]), 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: [6.50014257 6.45955194]
Fitting Results: (array([ 6.40379558, 12.04337357]), 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: [2.87383666 2.87383666]
Fitting Results: (array([ 2.87383666e+00, -3.97959766e-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: [2.43881135 2.439934 ]
Fitting Results: (array([ 2.4418434 , -0.65492251]), 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: [6.45955194 6.43487204]
Fitting Results: (array([ 6.39289679, 14.39751235]), 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: [2.87383666 2.87383666 2.87383666]
Fitting Results: (array([ 2.87383666e+00, -2.45380546e-10]), array([2.30096822e-23]), 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: [2.4368357 2.43881135 2.439934 ]
Fitting Results: (array([ 2.44166782, -0.60613495]), array([3.92826807e-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: [6.50014257 6.45955194 6.43487204]
Fitting Results: (array([ 6.39890968, 12.72669529]), array([4.60724028e-06]), 2, array([1.73207406, 0.00365829]))
Fitting with 3 points, including orders [0, 3, 4]
Fit with data beginning 0
Fit with Size: [5 6 7]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 1.60000000e-03]
[1.00000000e+00 4.62962963e-03 7.71604938e-04]
[1.00000000e+00 2.91545190e-03 4.16493128e-04]]
Data for Fitting: [2.87383666 2.87383666 2.87383666]
Fitting Results: (array([ 2.87383666e+00, -3.21953996e-08, 1.36203374e-07]), 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: [2.4368357 2.43881135 2.439934 ]
Fitting Results: (array([ 2.44217704, -1.0235964 , 1.77964392]), 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: [6.50014257 6.45955194 6.43487204]
Fitting Results: (array([ 6.38147064, 27.02340969, -60.94709179]), 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: [2.87383666 2.87383666 2.87383666]
Fitting Results: (array([ 2.87383666e+00, -1.68507116e-08, 3.19295631e-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: [2.4368357 2.43881135 2.439934 ]
Fitting Results: (array([ 2.44208549, -0.82310151, 4.17194163]), 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: [6.50014257 6.45955194 6.43487204]
Fitting Results: (array([ 6.38460594, 20.15710324, -142.8756095 ]), 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: [2.87383666 2.87383666 2.87383666]
Fitting Results: (array([ 2.87383666e+00, -1.17861881e-08, 1.03470031e-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: [2.4368357 2.43881135 2.439934 ]
Fitting Results: (array([ 2.44202588, -0.75692805, 13.519475 ]), 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: [6.50014257 6.45955194 6.43487204]
Fitting Results: (array([ 6.38664748, 17.8908747 , -462.99862296]), 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:
[[2.8738366627744423, 2.8738366627988006], [2.873836662785363], [2.8738366628243344], [2.873836662817328], [2.8738366628127663]]
Formation Energy Fits By Size:
[[2.4415251561786646, 2.4418433988683352], [2.4416678236036846], [2.4421770403978287], [2.442085490219408], [2.442025877474799]]
Relaxation Volume Fits By Size:
[[6.4037955776428905, 6.392896787036482], [6.398909676278562], [6.381470635594279], [6.384605935341835], [6.386647480496113]]
[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-short-name" {
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"reservoir-alpha" {
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"host-removed-atom" {
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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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"host-wyckoff-multiplicity-and-letter" {
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