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: Zr hcp MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002 [3.199999981373553, 5.225578087520586]
CELL_SIZE_MIN: 5
CELL_SIZE_MAX: 7
Smallest System Size: 250
Largest System Size: 686
[Calculation]
Supercell Size:
5
Unrelaxed Cell:
[[15.99999991 0. 0. ]
[-7.99999995 13.85640638 0. ]
[ 0. 0. 26.12789044]]
Unrelaxed Cell Vector:
[15.999999906867766, -7.999999953433883, 13.856406379896136, 0.0, 0.0, 26.12789043760293]
Unrelaxed Cell Energy:
-1590.0000000143032
Energy of Unrelaxed Cell With Vacancy:
-1590.0000000143032
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:16 -1581.396880* 0.4869
FIRE: 1 15:49:16 -1581.412190* 0.4593
FIRE: 2 15:49:16 -1581.439310* 0.4061
FIRE: 3 15:49:16 -1581.472146* 0.3306
FIRE: 4 15:49:16 -1581.503584* 0.2380
FIRE: 5 15:49:16 -1581.527317* 0.1346
FIRE: 6 15:49:16 -1581.539577* 0.0570
FIRE: 7 15:49:16 -1581.540747* 0.0671
FIRE: 8 15:49:16 -1581.541015* 0.0657
FIRE: 9 15:49:16 -1581.541530* 0.0630
FIRE: 10 15:49:16 -1581.542256* 0.0590
FIRE: 11 15:49:16 -1581.543139* 0.0538
FIRE: 12 15:49:16 -1581.544117* 0.0474
FIRE: 13 15:49:16 -1581.545120* 0.0401
FIRE: 14 15:49:16 -1581.546080* 0.0322
FIRE: 15 15:49:16 -1581.547017* 0.0264
FIRE: 16 15:49:16 -1581.547824* 0.0196
FIRE: 17 15:49:16 -1581.548383* 0.0156
FIRE: 18 15:49:16 -1581.548617* 0.0142
FIRE: 19 15:49:16 -1581.548569* 0.0252
FIRE: 20 15:49:16 -1581.548588* 0.0249
FIRE: 21 15:49:16 -1581.548626* 0.0244
FIRE: 22 15:49:16 -1581.548680* 0.0235
FIRE: 23 15:49:16 -1581.548749* 0.0224
FIRE: 24 15:49:16 -1581.548828* 0.0211
FIRE: 25 15:49:16 -1581.548915* 0.0195
FIRE: 26 15:49:16 -1581.549005* 0.0177
FIRE: 27 15:49:16 -1581.549105* 0.0155
FIRE: 28 15:49:16 -1581.549210* 0.0129
FIRE: 29 15:49:16 -1581.549312* 0.0098
FIRE: 30 15:49:16 -1581.549403* 0.0063
FIRE: 31 15:49:16 -1581.549477* 0.0059
FIRE: 32 15:49:16 -1581.549533* 0.0067
FIRE: 33 15:49:16 -1581.549578* 0.0073
FIRE: 34 15:49:17 -1581.549626* 0.0079
FIRE: 35 15:49:17 -1581.549691* 0.0093
FIRE: 36 15:49:17 -1581.549777* 0.0096
FIRE: 37 15:49:17 -1581.549870* 0.0083
FIRE: 38 15:49:17 -1581.549935* 0.0052
FIRE: 39 15:49:17 -1581.549936* 0.0046
FIRE: 40 15:49:17 -1581.549938* 0.0044
FIRE: 41 15:49:17 -1581.549942* 0.0040
FIRE: 42 15:49:17 -1581.549947* 0.0035
FIRE: 43 15:49:17 -1581.549952* 0.0028
FIRE: 44 15:49:17 -1581.549957* 0.0020
FIRE: 45 15:49:17 -1581.549961* 0.0011
FIRE: 46 15:49:17 -1581.549963* 0.0011
FIRE: 47 15:49:17 -1581.549964* 0.0011
FIRE: 48 15:49:17 -1581.549964* 0.0014
FIRE: 49 15:49:17 -1581.549965* 0.0013
FIRE: 50 15:49:17 -1581.549965* 0.0013
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.134726
Iterations: 211
Function evaluations: 441
Current VFE: 1.1347264064829687
Energy of Supercell: -1590.0000000143032
Unrelaxed Cell Volume: 5792.618650327783
Current Relaxed Cell Volume: 5783.604145262779
Current Relaxation Volume: 9.014505065004414
Current Cell:
[[ 1.61460733e+01 0.00000000e+00 0.00000000e+00]
[-8.07303674e+00 1.39829099e+01 0.00000000e+00]
[-4.53941949e-05 1.28361807e-04 2.56173429e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:18 -1582.505274* 0.0404
FIRE: 1 15:49:18 -1582.505491* 0.0385
FIRE: 2 15:49:18 -1582.505872* 0.0349
FIRE: 3 15:49:18 -1582.506327* 0.0297
FIRE: 4 15:49:18 -1582.506758* 0.0234
FIRE: 5 15:49:18 -1582.507084* 0.0162
FIRE: 6 15:49:18 -1582.507276* 0.0114
FIRE: 7 15:49:18 -1582.507356* 0.0121
FIRE: 8 15:49:18 -1582.507376* 0.0160
FIRE: 9 15:49:18 -1582.507386* 0.0156
FIRE: 10 15:49:18 -1582.507406* 0.0149
FIRE: 11 15:49:18 -1582.507433* 0.0139
FIRE: 12 15:49:18 -1582.507465* 0.0126
FIRE: 13 15:49:18 -1582.507499* 0.0110
FIRE: 14 15:49:18 -1582.507533* 0.0092
FIRE: 15 15:49:18 -1582.507563* 0.0072
FIRE: 16 15:49:18 -1582.507590* 0.0050
FIRE: 17 15:49:18 -1582.507611* 0.0043
FIRE: 18 15:49:18 -1582.507623* 0.0036
FIRE: 19 15:49:18 -1582.507626* 0.0043
FIRE: 20 15:49:18 -1582.507627* 0.0042
FIRE: 21 15:49:18 -1582.507628* 0.0041
FIRE: 22 15:49:18 -1582.507630* 0.0039
FIRE: 23 15:49:18 -1582.507633* 0.0037
FIRE: 24 15:49:18 -1582.507636* 0.0034
FIRE: 25 15:49:18 -1582.507639* 0.0030
FIRE: 26 15:49:18 -1582.507642* 0.0027
FIRE: 27 15:49:18 -1582.507646* 0.0022
FIRE: 28 15:49:18 -1582.507650* 0.0021
FIRE: 29 15:49:18 -1582.507654* 0.0021
FIRE: 30 15:49:18 -1582.507658* 0.0020
FIRE: 31 15:49:18 -1582.507661* 0.0019
FIRE: 32 15:49:18 -1582.507665* 0.0018
FIRE: 33 15:49:18 -1582.507668* 0.0019
FIRE: 34 15:49:18 -1582.507672* 0.0021
FIRE: 35 15:49:18 -1582.507676* 0.0020
FIRE: 36 15:49:18 -1582.507681* 0.0016
FIRE: 37 15:49:18 -1582.507685* 0.0008
Relaxation Completed. Steps: 37
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.132309
Iterations: 188
Function evaluations: 398
Current VFE: 1.132309485717542
Energy of Supercell: -1590.0000000143032
Unrelaxed Cell Volume: 5792.618650327783
Current Relaxed Cell Volume: 5783.501146174435
Current Relaxation Volume: 9.117504153347909
Current Cell:
[[ 1.61463448e+01 0.00000000e+00 0.00000000e+00]
[-8.07317237e+00 1.39831445e+01 0.00000000e+00]
[-4.67290754e-05 1.28074453e-04 2.56160261e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:20 -1582.507691* 0.0008
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.132309
Iterations: 295
Function evaluations: 548
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:22 -1582.507691* 0.0008
FIRE: 1 15:49:22 -1582.507691* 0.0007
FIRE: 2 15:49:22 -1582.507691* 0.0006
FIRE: 3 15:49:22 -1582.507691* 0.0006
FIRE: 4 15:49:22 -1582.507692* 0.0005
FIRE: 5 15:49:22 -1582.507692* 0.0005
FIRE: 6 15:49:22 -1582.507692* 0.0004
FIRE: 7 15:49:22 -1582.507692* 0.0003
FIRE: 8 15:49:22 -1582.507693* 0.0003
FIRE: 9 15:49:22 -1582.507693* 0.0003
FIRE: 10 15:49:22 -1582.507693* 0.0002
FIRE: 11 15:49:22 -1582.507693* 0.0001
FIRE: 12 15:49:22 -1582.507693* 0.0002
FIRE: 13 15:49:22 -1582.507693* 0.0002
FIRE: 14 15:49:22 -1582.507693* 0.0001
FIRE: 15 15:49:22 -1582.507693* 0.0001
FIRE: 16 15:49:22 -1582.507693* 0.0001
FIRE: 17 15:49:22 -1582.507693* 0.0001
FIRE: 18 15:49:22 -1582.507693* 0.0000
FIRE: 19 15:49:22 -1582.507693* 0.0000
FIRE: 20 15:49:22 -1582.507693* 0.0000
Optimization terminated successfully.
Current function value: 1.132307
Iterations: 361
Function evaluations: 703
---------------
Calculation Completed.
Number Of Atoms in Supercell: 250
Vacancy Formation Energy (relaxed): 1.1323066958477739
Vacancy Formation Energy (unrelaxed): 2.243120354134817
Unrelaxed Cell Volume: 5792.618650327783
Relaxed Cell Volume: 5783.501146174435
Relaxation Volume: 9.117504153347909
Relaxed Cell Vector:
[16.146344707925564, -8.073172674073103, 13.98314488861375, 4.340013493886217e-07, 9.095444823344489e-07, 25.61602031054074]
Unrelaxed Cell Vector:
[15.999999906867766, -7.999999953433883, 13.856406379896136, 0.0, 0.0, 26.12789043760293]
Relaxed Cell:
[[ 1.61463447e+01 0.00000000e+00 0.00000000e+00]
[-8.07317267e+00 1.39831449e+01 0.00000000e+00]
[ 4.34001349e-07 9.09544482e-07 2.56160203e+01]]
Unrelaxed Cell:
[[15.99999991 0. 0. ]
[-7.99999995 13.85640638 0. ]
[ 0. 0. 26.12789044]]
Supercell Size:
6
Unrelaxed Cell:
[[19.19999989 0. 0. ]
[-9.59999994 16.62768766 0. ]
[ 0. 0. 31.35346853]]
Unrelaxed Cell Vector:
[19.19999988824132, -9.59999994412066, 16.627687655875363, 0.0, 0.0, 31.353468525123517]
Unrelaxed Cell Energy:
-2747.5200000248174
Energy of Unrelaxed Cell With Vacancy:
-2747.5200000248174
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:25 -2738.916880* 0.4869
FIRE: 1 15:49:25 -2738.932190* 0.4593
FIRE: 2 15:49:25 -2738.959311* 0.4061
FIRE: 3 15:49:25 -2738.992150* 0.3306
FIRE: 4 15:49:25 -2739.023596* 0.2380
FIRE: 5 15:49:25 -2739.047353* 0.1346
FIRE: 6 15:49:25 -2739.059702* 0.0571
FIRE: 7 15:49:25 -2739.061138* 0.0668
FIRE: 8 15:49:25 -2739.061425* 0.0654
FIRE: 9 15:49:25 -2739.061980* 0.0626
FIRE: 10 15:49:25 -2739.062763* 0.0586
FIRE: 11 15:49:25 -2739.063722* 0.0533
FIRE: 12 15:49:25 -2739.064791* 0.0468
FIRE: 13 15:49:25 -2739.065900* 0.0394
FIRE: 14 15:49:25 -2739.066977* 0.0329
FIRE: 15 15:49:25 -2739.068055* 0.0273
FIRE: 16 15:49:25 -2739.069026* 0.0235
FIRE: 17 15:49:25 -2739.069767* 0.0201
FIRE: 18 15:49:25 -2739.070186* 0.0157
FIRE: 19 15:49:25 -2739.070295* 0.0271
FIRE: 20 15:49:25 -2739.070314* 0.0268
FIRE: 21 15:49:25 -2739.070353* 0.0262
FIRE: 22 15:49:25 -2739.070408* 0.0254
FIRE: 23 15:49:25 -2739.070478* 0.0243
FIRE: 24 15:49:25 -2739.070560* 0.0230
FIRE: 25 15:49:25 -2739.070650* 0.0214
FIRE: 26 15:49:25 -2739.070744* 0.0196
FIRE: 27 15:49:25 -2739.070850* 0.0174
FIRE: 28 15:49:25 -2739.070962* 0.0148
FIRE: 29 15:49:25 -2739.071075* 0.0117
FIRE: 30 15:49:25 -2739.071181* 0.0082
FIRE: 31 15:49:25 -2739.071273* 0.0055
FIRE: 32 15:49:25 -2739.071349* 0.0066
FIRE: 33 15:49:25 -2739.071413* 0.0077
FIRE: 34 15:49:25 -2739.071477* 0.0079
FIRE: 35 15:49:25 -2739.071553* 0.0085
FIRE: 36 15:49:25 -2739.071644* 0.0092
FIRE: 37 15:49:25 -2739.071736* 0.0084
FIRE: 38 15:49:25 -2739.071801* 0.0059
FIRE: 39 15:49:25 -2739.071817* 0.0057
FIRE: 40 15:49:25 -2739.071821* 0.0055
FIRE: 41 15:49:25 -2739.071828* 0.0050
FIRE: 42 15:49:25 -2739.071837* 0.0044
FIRE: 43 15:49:25 -2739.071848* 0.0037
FIRE: 44 15:49:25 -2739.071859* 0.0028
FIRE: 45 15:49:25 -2739.071870* 0.0020
FIRE: 46 15:49:25 -2739.071880* 0.0021
FIRE: 47 15:49:25 -2739.071889* 0.0022
FIRE: 48 15:49:25 -2739.071897* 0.0021
FIRE: 49 15:49:25 -2739.071905* 0.0018
FIRE: 50 15:49:25 -2739.071912* 0.0017
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.430062
Iterations: 213
Function evaluations: 437
Current VFE: 0.4300617432973013
Energy of Supercell: -2747.5200000248174
Unrelaxed Cell Volume: 10009.645027766419
Current Relaxed Cell Volume: 9999.66963618378
Current Relaxation Volume: 9.975391582638622
Current Cell:
[[ 1.93793006e+01 0.00000000e+00 0.00000000e+00]
[-9.68965075e+00 1.67829664e+01 0.00000000e+00]
[-4.14541942e-05 1.19137741e-04 3.07453067e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:28 -2740.729938* 0.0395
FIRE: 1 15:49:28 -2740.730155* 0.0377
FIRE: 2 15:49:28 -2740.730537* 0.0342
FIRE: 3 15:49:28 -2740.730992* 0.0292
FIRE: 4 15:49:28 -2740.731423* 0.0230
FIRE: 5 15:49:28 -2740.731749* 0.0160
FIRE: 6 15:49:28 -2740.731941* 0.0115
FIRE: 7 15:49:28 -2740.732023* 0.0124
FIRE: 8 15:49:28 -2740.732049* 0.0163
FIRE: 9 15:49:28 -2740.732060* 0.0159
FIRE: 10 15:49:28 -2740.732080* 0.0152
FIRE: 11 15:49:28 -2740.732108* 0.0142
FIRE: 12 15:49:28 -2740.732142* 0.0129
FIRE: 13 15:49:28 -2740.732178* 0.0113
FIRE: 14 15:49:28 -2740.732213* 0.0094
FIRE: 15 15:49:28 -2740.732246* 0.0075
FIRE: 16 15:49:28 -2740.732275* 0.0052
FIRE: 17 15:49:28 -2740.732299* 0.0044
FIRE: 18 15:49:28 -2740.732313* 0.0035
FIRE: 19 15:49:28 -2740.732321* 0.0045
FIRE: 20 15:49:28 -2740.732325* 0.0052
FIRE: 21 15:49:28 -2740.732327* 0.0051
FIRE: 22 15:49:28 -2740.732329* 0.0049
FIRE: 23 15:49:28 -2740.732332* 0.0046
FIRE: 24 15:49:28 -2740.732337* 0.0043
FIRE: 25 15:49:28 -2740.732342* 0.0039
FIRE: 26 15:49:28 -2740.732347* 0.0034
FIRE: 27 15:49:28 -2740.732352* 0.0029
FIRE: 28 15:49:28 -2740.732358* 0.0026
FIRE: 29 15:49:28 -2740.732363* 0.0023
FIRE: 30 15:49:28 -2740.732369* 0.0019
FIRE: 31 15:49:28 -2740.732373* 0.0017
FIRE: 32 15:49:28 -2740.732377* 0.0017
FIRE: 33 15:49:28 -2740.732380* 0.0022
FIRE: 34 15:49:28 -2740.732384* 0.0026
FIRE: 35 15:49:28 -2740.732389* 0.0028
FIRE: 36 15:49:28 -2740.732396* 0.0025
FIRE: 37 15:49:28 -2740.732403* 0.0018
FIRE: 38 15:49:28 -2740.732408* 0.0009
Relaxation Completed. Steps: 38
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.427588
Iterations: 209
Function evaluations: 420
Current VFE: 0.427588090602967
Energy of Supercell: -2747.5200000248174
Unrelaxed Cell Volume: 10009.645027766419
Current Relaxed Cell Volume: 9999.573926232097
Current Relaxation Volume: 10.071101534322224
Current Cell:
[[ 1.93794996e+01 0.00000000e+00 0.00000000e+00]
[-9.68974970e+00 1.67831387e+01 0.00000000e+00]
[-4.24260984e-05 1.19039611e-04 3.07443809e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:30 -2740.732412* 0.0008
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.427588
Iterations: 266
Function evaluations: 506
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:33 -2740.732412* 0.0008
FIRE: 1 15:49:33 -2740.732412* 0.0008
FIRE: 2 15:49:33 -2740.732413* 0.0007
FIRE: 3 15:49:33 -2740.732413* 0.0006
FIRE: 4 15:49:33 -2740.732414* 0.0005
FIRE: 5 15:49:33 -2740.732414* 0.0004
FIRE: 6 15:49:33 -2740.732415* 0.0003
FIRE: 7 15:49:33 -2740.732415* 0.0004
FIRE: 8 15:49:33 -2740.732416* 0.0004
FIRE: 9 15:49:33 -2740.732416* 0.0005
FIRE: 10 15:49:33 -2740.732417* 0.0004
FIRE: 11 15:49:33 -2740.732417* 0.0003
FIRE: 12 15:49:33 -2740.732418* 0.0002
FIRE: 13 15:49:33 -2740.732418* 0.0001
FIRE: 14 15:49:33 -2740.732418* 0.0001
FIRE: 15 15:49:33 -2740.732418* 0.0001
FIRE: 16 15:49:33 -2740.732418* 0.0001
FIRE: 17 15:49:33 -2740.732418* 0.0001
FIRE: 18 15:49:33 -2740.732418* 0.0001
FIRE: 19 15:49:33 -2740.732418* 0.0000
FIRE: 20 15:49:33 -2740.732418* 0.0000
Optimization terminated successfully.
Current function value: 0.427582
Iterations: 335
Function evaluations: 659
---------------
Calculation Completed.
Number Of Atoms in Supercell: 432
Vacancy Formation Energy (relaxed): 0.4275821638821071
Vacancy Formation Energy (unrelaxed): 2.243120354135499
Unrelaxed Cell Volume: 10009.645027766419
Relaxed Cell Volume: 9999.573926232097
Relaxation Volume: 10.071101534322224
Relaxed Cell Vector:
[19.379498676137754, -9.68974898791648, 16.78313777172572, -9.113929787626465e-07, 5.815059333285491e-07, 30.74438113133229]
Unrelaxed Cell Vector:
[19.19999988824132, -9.59999994412066, 16.627687655875363, 0.0, 0.0, 31.353468525123517]
Relaxed Cell:
[[ 1.93794987e+01 0.00000000e+00 0.00000000e+00]
[-9.68974899e+00 1.67831378e+01 0.00000000e+00]
[-9.11392979e-07 5.81505933e-07 3.07443811e+01]]
Unrelaxed Cell:
[[19.19999989 0. 0. ]
[-9.59999994 16.62768766 0. ]
[ 0. 0. 31.35346853]]
Supercell Size:
7
Unrelaxed Cell:
[[ 22.39999987 0. 0. ]
[-11.19999993 19.39896893 0. ]
[ 0. 0. 36.57904661]]
Unrelaxed Cell Vector:
[22.399999869614874, -11.199999934807437, 19.39896893185459, 0.0, 0.0, 36.5790466126441]
Unrelaxed Cell Energy:
-4362.9600000396285
Energy of Unrelaxed Cell With Vacancy:
-4362.9600000396285
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:37 -4354.356880* 0.4869
FIRE: 1 15:49:37 -4354.372190* 0.4593
FIRE: 2 15:49:37 -4354.399311* 0.4061
FIRE: 3 15:49:37 -4354.432150* 0.3306
FIRE: 4 15:49:37 -4354.463596* 0.2380
FIRE: 5 15:49:37 -4354.487354* 0.1346
FIRE: 6 15:49:37 -4354.499706* 0.0571
FIRE: 7 15:49:37 -4354.501162* 0.0668
FIRE: 8 15:49:37 -4354.501452* 0.0654
FIRE: 9 15:49:37 -4354.502013* 0.0626
FIRE: 10 15:49:37 -4354.502806* 0.0586
FIRE: 11 15:49:37 -4354.503778* 0.0532
FIRE: 12 15:49:37 -4354.504866* 0.0468
FIRE: 13 15:49:37 -4354.505999* 0.0394
FIRE: 14 15:49:37 -4354.507108* 0.0331
FIRE: 15 15:49:37 -4354.508229* 0.0275
FIRE: 16 15:49:37 -4354.509261* 0.0241
FIRE: 17 15:49:37 -4354.510087* 0.0209
FIRE: 18 15:49:37 -4354.510622* 0.0166
FIRE: 19 15:49:37 -4354.510871* 0.0272
FIRE: 20 15:49:37 -4354.510949* 0.0358
FIRE: 21 15:49:37 -4354.510984* 0.0354
FIRE: 22 15:49:37 -4354.511051* 0.0344
FIRE: 23 15:49:37 -4354.511147* 0.0330
FIRE: 24 15:49:37 -4354.511267* 0.0312
FIRE: 25 15:49:37 -4354.511403* 0.0290
FIRE: 26 15:49:37 -4354.511549* 0.0265
FIRE: 27 15:49:37 -4354.511696* 0.0236
FIRE: 28 15:49:37 -4354.511852* 0.0200
FIRE: 29 15:49:37 -4354.512004* 0.0158
FIRE: 30 15:49:37 -4354.512140* 0.0109
FIRE: 31 15:49:37 -4354.512244* 0.0055
FIRE: 32 15:49:37 -4354.512309* 0.0065
FIRE: 33 15:49:37 -4354.512343* 0.0082
FIRE: 34 15:49:37 -4354.512368* 0.0100
FIRE: 35 15:49:37 -4354.512410* 0.0130
FIRE: 36 15:49:37 -4354.512485* 0.0143
FIRE: 37 15:49:37 -4354.512588* 0.0134
FIRE: 38 15:49:37 -4354.512686* 0.0102
FIRE: 39 15:49:37 -4354.512733* 0.0048
FIRE: 40 15:49:37 -4354.512737* 0.0047
FIRE: 41 15:49:37 -4354.512745* 0.0045
FIRE: 42 15:49:37 -4354.512755* 0.0042
FIRE: 43 15:49:37 -4354.512767* 0.0039
FIRE: 44 15:49:37 -4354.512780* 0.0034
FIRE: 45 15:49:37 -4354.512792* 0.0029
FIRE: 46 15:49:37 -4354.512803* 0.0023
FIRE: 47 15:49:37 -4354.512814* 0.0016
FIRE: 48 15:49:37 -4354.512823* 0.0018
FIRE: 49 15:49:37 -4354.512832* 0.0018
FIRE: 50 15:49:37 -4354.512841* 0.0017
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -0.552866
Iterations: 210
Function evaluations: 440
Current VFE: -0.5528655175357926
Energy of Supercell: -4362.9600000396285
Unrelaxed Cell Volume: 15894.945576499453
Current Relaxed Cell Volume: 15883.621460246633
Current Relaxation Volume: 11.324116252819294
Current Cell:
[[ 2.26115655e+01 0.00000000e+00 0.00000000e+00]
[-1.13057827e+01 1.95821902e+01 0.00000000e+00]
[ 1.11316172e-04 -3.99405911e-05 3.58721686e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:41 -4357.152866* 0.0391
FIRE: 1 15:49:41 -4357.153083* 0.0373
FIRE: 2 15:49:41 -4357.153465* 0.0338
FIRE: 3 15:49:41 -4357.153923* 0.0288
FIRE: 4 15:49:41 -4357.154355* 0.0227
FIRE: 5 15:49:41 -4357.154683* 0.0158
FIRE: 6 15:49:41 -4357.154877* 0.0113
FIRE: 7 15:49:41 -4357.154960* 0.0124
FIRE: 8 15:49:41 -4357.154986* 0.0163
FIRE: 9 15:49:41 -4357.154997* 0.0160
FIRE: 10 15:49:41 -4357.155018* 0.0153
FIRE: 11 15:49:41 -4357.155046* 0.0143
FIRE: 12 15:49:41 -4357.155080* 0.0129
FIRE: 13 15:49:41 -4357.155116* 0.0113
FIRE: 14 15:49:41 -4357.155153* 0.0095
FIRE: 15 15:49:41 -4357.155186* 0.0076
FIRE: 16 15:49:41 -4357.155217* 0.0053
FIRE: 17 15:49:41 -4357.155242* 0.0044
FIRE: 18 15:49:41 -4357.155259* 0.0036
FIRE: 19 15:49:41 -4357.155269* 0.0044
FIRE: 20 15:49:41 -4357.155276* 0.0052
FIRE: 21 15:49:41 -4357.155286* 0.0056
FIRE: 22 15:49:41 -4357.155303* 0.0058
FIRE: 23 15:49:41 -4357.155325* 0.0051
FIRE: 24 15:49:41 -4357.155347* 0.0036
FIRE: 25 15:49:41 -4357.155362* 0.0036
FIRE: 26 15:49:41 -4357.155367* 0.0040
FIRE: 27 15:49:41 -4357.155369* 0.0038
FIRE: 28 15:49:41 -4357.155372* 0.0035
FIRE: 29 15:49:41 -4357.155376* 0.0029
FIRE: 30 15:49:41 -4357.155380* 0.0022
FIRE: 31 15:49:41 -4357.155384* 0.0015
FIRE: 32 15:49:41 -4357.155386* 0.0007
Relaxation Completed. Steps: 32
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -0.555388
Iterations: 191
Function evaluations: 404
Current VFE: -0.5553884307164481
Energy of Supercell: -4362.9600000396285
Unrelaxed Cell Volume: 15894.945576499453
Current Relaxed Cell Volume: 15883.534523672282
Current Relaxation Volume: 11.411052827170352
Current Cell:
[[ 2.26117179e+01 0.00000000e+00 0.00000000e+00]
[-1.13058591e+01 1.95823224e+01 0.00000000e+00]
[ 1.10889018e-04 -4.08063901e-05 3.58714884e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:45 -4357.155388* 0.0007
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -0.555388
Iterations: 289
Function evaluations: 549
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:49 -4357.155388* 0.0007
FIRE: 1 15:49:49 -4357.155389* 0.0006
FIRE: 2 15:49:49 -4357.155389* 0.0006
FIRE: 3 15:49:49 -4357.155390* 0.0005
FIRE: 4 15:49:49 -4357.155391* 0.0004
FIRE: 5 15:49:49 -4357.155392* 0.0003
FIRE: 6 15:49:49 -4357.155393* 0.0003
FIRE: 7 15:49:49 -4357.155394* 0.0003
FIRE: 8 15:49:49 -4357.155395* 0.0002
FIRE: 9 15:49:49 -4357.155396* 0.0002
FIRE: 10 15:49:49 -4357.155397* 0.0002
FIRE: 11 15:49:49 -4357.155397* 0.0003
FIRE: 12 15:49:49 -4357.155398* 0.0002
FIRE: 13 15:49:49 -4357.155398* 0.0003
FIRE: 14 15:49:49 -4357.155398* 0.0003
FIRE: 15 15:49:49 -4357.155398* 0.0003
FIRE: 16 15:49:49 -4357.155398* 0.0003
FIRE: 17 15:49:49 -4357.155398* 0.0003
FIRE: 18 15:49:49 -4357.155398* 0.0003
FIRE: 19 15:49:49 -4357.155398* 0.0002
FIRE: 20 15:49:49 -4357.155398* 0.0002
Optimization terminated successfully.
Current function value: -0.555398
Iterations: 326
Function evaluations: 644
---------------
Calculation Completed.
Number Of Atoms in Supercell: 686
Vacancy Formation Energy (relaxed): -0.5553983723057172
Vacancy Formation Energy (unrelaxed): 2.243120354135499
Unrelaxed Cell Volume: 15894.945576499453
Relaxed Cell Volume: 15883.534523672282
Relaxation Volume: 11.411052827170352
Relaxed Cell Vector:
[22.6117155418089, -11.305857155990093, 19.58231952877386, -1.22263574716499e-08, -1.1023098529688818e-06, 35.871492450102494]
Unrelaxed Cell Vector:
[22.399999869614874, -11.199999934807437, 19.39896893185459, 0.0, 0.0, 36.5790466126441]
Relaxed Cell:
[[ 2.26117155e+01 0.00000000e+00 0.00000000e+00]
[-1.13058572e+01 1.95823195e+01 0.00000000e+00]
[-1.22263575e-08 -1.10230985e-06 3.58714925e+01]]
Unrelaxed Cell:
[[ 22.39999987 0. 0. ]
[-11.19999993 19.39896893 0. ]
[ 0. 0. 36.57904661]]
[Calculation Results Summary]
Sizes: [5, 6, 7]
Unrelaxed Formation Energy By Size:
[2.243120354134817, 2.243120354135499, 2.243120354135499]
Formation Energy By Size:
[1.1323066958477739, 0.4275821638821071, -0.5553983723057172]
Relaxation Volume By Size:
[9.117504153347909, 10.071101534322224, 11.411052827170352]
[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: [2.24312035 2.24312035]
Fitting Results: (array([ 2.24312035e+00, -2.02365938e-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: [1.1323067 0.42758216]
Fitting Results: (array([ -0.54044604, 209.0940919 ]), 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: [ 9.11750415 10.07110153]
Fitting Results: (array([ 11.38098805, -282.93548666]), 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: [2.24312035 2.24312035]
Fitting Results: (array([2.24312035e+00, 2.70948303e-18]), 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: [ 0.42758216 -0.55539837]
Fitting Results: (array([ -2.22723928, 573.4414328 ]), 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: [10.07110153 11.41105283]
Fitting Results: (array([ 13.6900251 , -781.68749122]), 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: [2.24312035 2.24312035 2.24312035]
Fitting Results: (array([ 2.24312035e+00, -1.43672510e-10]), array([3.4066728e-26]), 2, array([1.73207406, 0.00365829]))
Fit with Size: [5 6 7]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]
[1. 0.00291545]]
Data for Fitting: [ 1.1323067 0.42758216 -0.55539837]
Fitting Results: (array([ -1.29663136, 314.85100578]), array([0.11035905]), 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: [ 9.11750415 10.07110153 11.41105283]
Fitting Results: (array([ 12.41612375, -427.70523484]), array([0.20679786]), 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: [2.24312035 2.24312035 2.24312035]
Fitting Results: (array([ 2.24312035e+00, 1.08569299e-09, -5.24080219e-09]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05]))
Fit with Size: [5 6 7]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 1.60000000e-03]
[1.00000000e+00 4.62962963e-03 7.71604938e-04]
[1.00000000e+00 2.91545190e-03 4.16493128e-04]]
Data for Fitting: [ 1.1323067 0.42758216 -0.55539837]
Fitting Results: (array([-3.99565156e+00, 2.52753699e+03, -9.43271106e+03]), 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: [ 9.11750415 10.07110153 11.41105283]
Fitting Results: (array([ 16.11078976, -3456.63243798, 12912.35868421]), 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: [2.24312035 2.24312035 2.24312035]
Fitting Results: (array([ 2.24312035e+00, 4.95263604e-10, -1.22857840e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05]))
Fit with Size: [5 6 7]
Orders: [0, 3, 5]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 3.20000000e-04]
[1.00000000e+00 4.62962963e-03 1.28600823e-04]
[1.00000000e+00 2.91545190e-03 5.94990183e-05]]
Data for Fitting: [ 1.1323067 0.42758216 -0.55539837]
Fitting Results: (array([-3.51040483e+00, 1.46484667e+03, -2.21126932e+04]), 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: [ 9.11750415 10.07110153 11.41105283]
Fitting Results: (array([ 1.54465396e+01, -2.00192461e+03, 3.02698794e+04]), 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: [2.24312035 2.24312035 2.24312035]
Fitting Results: (array([ 2.24312035e+00, 3.00392047e-10, -3.98129611e-08]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06]))
Fit with Size: [5 6 7]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 6.40000000e-05]
[1.00000000e+00 4.62962963e-03 2.14334705e-05]
[1.00000000e+00 2.91545190e-03 8.49985975e-06]]
Data for Fitting: [ 1.1323067 0.42758216 -0.55539837]
Fitting Results: (array([-3.19443725e+00, 1.11410509e+03, -7.16577626e+04]), 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: [ 9.11750415 10.07110153 11.41105283]
Fitting Results: (array([ 1.50140142e+01, -1.52179742e+03, 9.80917073e+04]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06]))
[Fitting Results Summary]
Sizes: [5, 6, 7]
Data Points Used: [2, 3, 3, 3, 3]
Orders Included:
[[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]]
Unrelaxed Formation Energy Fits By Size:
[[2.243120354136436, 2.2431203541354994], [2.2431203541360163], [2.2431203541345157], [2.2431203541347853], [2.243120354134962]]
Formation Energy Fits By Size:
[[-0.5404460393674346, -2.227239284247213], [-1.2966313551633324], [-3.995651557105043], [-3.510404833332029], [-3.1944372457608434]]
Relaxation Volume Fits By Size:
[[11.38098804664958, 13.690025104770317], [12.416123752984417], [16.110789762477534], [15.446539611533032], [15.014014243601013]]
[Final Results]
[
{
"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt"
"instance-id" 1
"unrelaxed-formation-potential-energy" {
"source-value" 2.2431203541354994
"source-unit" "eV"
"source-std-uncert-value" 9.941589269146838e-06
}
"host-cauchy-stress" {
"source-value" [
0
0
0
0
0
0
]
"source-unit" "GPa"
}
"host-removed-atom" {
"source-value" 1
}
"host-short-name" {
"source-value" [
"hcp"
]
}
"host-a" {
"source-value" 3.199999981373553
"source-unit" "angstrom"
}
"host-b" {
"source-value" 3.1999999813735527
"source-unit" "angstrom"
}
"host-c" {
"source-value" 5.225578087520586
"source-unit" "angstrom"
}
"host-alpha" {
"source-value" 90.0
"source-unit" "degree"
}
"host-beta" {
"source-value" 90.0
"source-unit" "degree"
}
"host-gamma" {
"source-value" 120.00000000000001
"source-unit" "degree"
}
"host-space-group" {
"source-value" "P63/mmc"
}
"host-wyckoff-multiplicity-and-letter" {
"source-value" [
"2d"
]
}
"host-wyckoff-coordinates" {
"source-value" [
[
0.6666666666666666
0.3333333333333333
0.25
]
]
}
"host-wyckoff-species" {
"source-value" [
"Zr"
]
}
"reservoir-cohesive-potential-energy" {
"source-value" 6.3600000000573
"source-unit" "eV"
}
"reservoir-short-name" {
"source-value" [
"hcp"
]
}
"reservoir-cauchy-stress" {
"source-value" [
0.0
0.0
0.0
0.0
0.0
0.0
]
"source-unit" "GPa"
}
"reservoir-a" {
"source-value" 3.199999981373553
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 3.1999999813735527
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 5.225578087520586
"source-unit" "angstrom"
}
"reservoir-alpha" {
"source-value" 90.0
"source-unit" "degree"
}
"reservoir-beta" {
"source-value" 90.0
"source-unit" "degree"
}
"reservoir-gamma" {
"source-value" 120.00000000000001
"source-unit" "degree"
}
"reservoir-space-group" {
"source-value" "P63/mmc"
}
"reservoir-wyckoff-multiplicity-and-letter" {
"source-value" [
"2d"
]
}
"reservoir-wyckoff-coordinates" {
"source-value" [
[
0.6666666666666666
0.3333333333333333
0.25
]
]
}
"reservoir-wyckoff-species" {
"source-value" [
"Zr"
]
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt"
"instance-id" 2
"relaxed-formation-potential-energy" {
"source-value" -2.227239284247213
"source-unit" "eV"
"source-std-uncert-value" 1.768412272885775
}
"host-cauchy-stress" {
"source-value" [
0
0
0
0
0
0
]
"source-unit" "GPa"
}
"host-removed-atom" {
"source-value" 1
}
"host-short-name" {
"source-value" [
"hcp"
]
}
"host-a" {
"source-value" 3.199999981373553
"source-unit" "angstrom"
}
"host-b" {
"source-value" 3.1999999813735527
"source-unit" "angstrom"
}
"host-c" {
"source-value" 5.225578087520586
"source-unit" "angstrom"
}
"host-alpha" {
"source-value" 90.0
"source-unit" "degree"
}
"host-beta" {
"source-value" 90.0
"source-unit" "degree"
}
"host-gamma" {
"source-value" 120.00000000000001
"source-unit" "degree"
}
"host-space-group" {
"source-value" "P63/mmc"
}
"host-wyckoff-multiplicity-and-letter" {
"source-value" [
"2d"
]
}
"host-wyckoff-coordinates" {
"source-value" [
[
0.6666666666666666
0.3333333333333333
0.25
]
]
}
"host-wyckoff-species" {
"source-value" [
"Zr"
]
}
"reservoir-cohesive-potential-energy" {
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{
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]