Enter the name of the KIM Model you wish to perform calculations for:
Enter the name of the species you wish to simulate:
Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'):
Enter the lattice constant 'a' in meters:
If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored):
Parameters Input: Ag fcc EAM_Dynamo_WilliamsMishinHamilton_2006_CuAg__MO_128703483589_005 [4.090000152587891]
CELL_SIZE_MIN: 4
CELL_SIZE_MAX: 6
Smallest System Size: 256
Largest System Size: 864
[Calculation]
Supercell Size:
4
Unrelaxed Cell:
[[16.36000061 0. 0. ]
[ 0. 16.36000061 0. ]
[ 0. 0. 16.36000061]]
Unrelaxed Cell Vector:
[16.360000610351562, 0.0, 16.360000610351562, 0.0, 0.0, 16.360000610351562]
Unrelaxed Cell Energy:
-729.5999935286129
Energy of Unrelaxed Cell With Vacancy:
-729.5999935286129
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:57:20 -725.611222* 0.1339
FIRE: 1 18:57:20 -725.613430* 0.1281
FIRE: 2 18:57:20 -725.617496* 0.1167
FIRE: 3 18:57:20 -725.622787* 0.1003
FIRE: 4 18:57:20 -725.628505* 0.0797
FIRE: 5 18:57:20 -725.633839* 0.0561
FIRE: 6 18:57:20 -725.638125* 0.0310
FIRE: 7 18:57:20 -725.640990* 0.0249
FIRE: 8 18:57:20 -725.642532* 0.0206
FIRE: 9 18:57:20 -725.642793* 0.0358
FIRE: 10 18:57:20 -725.642890* 0.0350
FIRE: 11 18:57:20 -725.643077* 0.0334
FIRE: 12 18:57:20 -725.643339* 0.0310
FIRE: 13 18:57:20 -725.643656* 0.0279
FIRE: 14 18:57:20 -725.644005* 0.0242
FIRE: 15 18:57:20 -725.644361* 0.0200
FIRE: 16 18:57:20 -725.644697* 0.0153
FIRE: 17 18:57:20 -725.645021* 0.0099
FIRE: 18 18:57:20 -725.645295* 0.0068
FIRE: 19 18:57:20 -725.645480* 0.0056
FIRE: 20 18:57:20 -725.645555* 0.0091
FIRE: 21 18:57:20 -725.645538* 0.0140
FIRE: 22 18:57:20 -725.645545* 0.0138
FIRE: 23 18:57:20 -725.645559* 0.0134
FIRE: 24 18:57:20 -725.645578* 0.0129
FIRE: 25 18:57:20 -725.645603* 0.0121
FIRE: 26 18:57:20 -725.645631* 0.0113
FIRE: 27 18:57:20 -725.645661* 0.0102
FIRE: 28 18:57:20 -725.645691* 0.0091
FIRE: 29 18:57:20 -725.645724* 0.0077
FIRE: 30 18:57:20 -725.645756* 0.0060
FIRE: 31 18:57:20 -725.645785* 0.0041
FIRE: 32 18:57:20 -725.645806* 0.0019
FIRE: 33 18:57:20 -725.645819* 0.0022
FIRE: 34 18:57:20 -725.645822* 0.0024
FIRE: 35 18:57:20 -725.645823* 0.0024
FIRE: 36 18:57:20 -725.645824* 0.0023
FIRE: 37 18:57:20 -725.645826* 0.0023
FIRE: 38 18:57:20 -725.645828* 0.0022
FIRE: 39 18:57:20 -725.645830* 0.0021
FIRE: 40 18:57:20 -725.645833* 0.0019
FIRE: 41 18:57:20 -725.645836* 0.0018
FIRE: 42 18:57:20 -725.645839* 0.0016
FIRE: 43 18:57:20 -725.645842* 0.0013
FIRE: 44 18:57:20 -725.645846* 0.0011
FIRE: 45 18:57:20 -725.645849* 0.0010
Relaxation Completed. Steps: 45
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.102002
Iterations: 294
Function evaluations: 565
Current VFE: 1.1020018751430598
Energy of Supercell: -729.5999935286129
Unrelaxed Cell Volume: 4378.747946081071
Current Relaxed Cell Volume: 4373.353773389084
Current Relaxation Volume: 5.394172691986569
Current Cell:
[[1.63532798e+01 0.00000000e+00 0.00000000e+00]
[6.04880393e-05 1.63532800e+01 0.00000000e+00]
[6.70723971e-05 5.34311413e-05 1.63532799e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:57:25 -725.647992* 0.0020
FIRE: 1 18:57:25 -725.647993* 0.0019
FIRE: 2 18:57:25 -725.647995* 0.0017
FIRE: 3 18:57:25 -725.647997* 0.0015
FIRE: 4 18:57:26 -725.648000* 0.0013
FIRE: 5 18:57:26 -725.648004* 0.0010
Relaxation Completed. Steps: 5
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.101990
Iterations: 317
Function evaluations: 589
Current VFE: 1.1019895864968703
Energy of Supercell: -729.5999935286129
Unrelaxed Cell Volume: 4378.747946081071
Current Relaxed Cell Volume: 4373.346378424493
Current Relaxation Volume: 5.401567656577754
Current Cell:
[[ 1.63532705e+01 0.00000000e+00 0.00000000e+00]
[-2.31099242e-08 1.63532704e+01 0.00000000e+00]
[-3.81173086e-07 -7.48124592e-07 1.63532711e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:57:35 -725.648004* 0.0010
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.101990
Iterations: 118
Function evaluations: 277
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:57:40 -725.648004* 0.0010
FIRE: 1 18:57:40 -725.648004* 0.0010
FIRE: 2 18:57:40 -725.648005* 0.0009
FIRE: 3 18:57:40 -725.648007* 0.0008
FIRE: 4 18:57:40 -725.648008* 0.0007
FIRE: 5 18:57:40 -725.648010* 0.0006
FIRE: 6 18:57:41 -725.648012* 0.0005
FIRE: 7 18:57:41 -725.648014* 0.0005
FIRE: 8 18:57:41 -725.648016* 0.0004
FIRE: 9 18:57:41 -725.648017* 0.0003
FIRE: 10 18:57:41 -725.648018* 0.0001
FIRE: 11 18:57:41 -725.648018* 0.0002
FIRE: 12 18:57:41 -725.648018* 0.0002
FIRE: 13 18:57:41 -725.648018* 0.0002
FIRE: 14 18:57:41 -725.648018* 0.0001
FIRE: 15 18:57:41 -725.648018* 0.0001
FIRE: 16 18:57:41 -725.648018* 0.0001
FIRE: 17 18:57:41 -725.648018* 0.0001
FIRE: 18 18:57:41 -725.648018* 0.0001
FIRE: 19 18:57:41 -725.648018* 0.0001
FIRE: 20 18:57:41 -725.648018* 0.0000
Optimization terminated successfully.
Current function value: 1.101975
Iterations: 187
Function evaluations: 448
---------------
Calculation Completed.
Number Of Atoms in Supercell: 256
Vacancy Formation Energy (relaxed): 1.1019751875105612
Vacancy Formation Energy (unrelaxed): 1.1387718974515337
Unrelaxed Cell Volume: 4378.747946081071
Relaxed Cell Volume: 4373.346378424493
Relaxation Volume: 5.401567656577754
Relaxed Cell Vector:
[16.35325432477878, -2.2759353821810882e-08, 16.35325430634559, -3.8558142227818797e-07, -7.659311320820739e-07, 16.35325271599477]
Unrelaxed Cell Vector:
[16.360000610351562, 0.0, 16.360000610351562, 0.0, 0.0, 16.360000610351562]
Relaxed Cell:
[[ 1.63532543e+01 0.00000000e+00 0.00000000e+00]
[-2.27593538e-08 1.63532543e+01 0.00000000e+00]
[-3.85581422e-07 -7.65931132e-07 1.63532527e+01]]
Unrelaxed Cell:
[[16.36000061 0. 0. ]
[ 0. 16.36000061 0. ]
[ 0. 0. 16.36000061]]
Supercell Size:
5
Unrelaxed Cell:
[[20.45000076 0. 0. ]
[ 0. 20.45000076 0. ]
[ 0. 0. 20.45000076]]
Unrelaxed Cell Vector:
[20.450000762939453, 0.0, 20.450000762939453, 0.0, 0.0, 20.450000762939453]
Unrelaxed Cell Energy:
-1424.9999873610425
Energy of Unrelaxed Cell With Vacancy:
-1424.9999873610425
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:57:48 -1421.011215* 0.1339
FIRE: 1 18:57:49 -1421.013424* 0.1281
FIRE: 2 18:57:49 -1421.017490* 0.1167
FIRE: 3 18:57:49 -1421.022781* 0.1003
FIRE: 4 18:57:49 -1421.028500* 0.0797
FIRE: 5 18:57:49 -1421.033835* 0.0561
FIRE: 6 18:57:49 -1421.038124* 0.0310
FIRE: 7 18:57:49 -1421.040997* 0.0250
FIRE: 8 18:57:49 -1421.042555* 0.0207
FIRE: 9 18:57:49 -1421.042852* 0.0358
FIRE: 10 18:57:49 -1421.042952* 0.0350
FIRE: 11 18:57:49 -1421.043143* 0.0334
FIRE: 12 18:57:49 -1421.043413* 0.0310
FIRE: 13 18:57:49 -1421.043740* 0.0279
FIRE: 14 18:57:49 -1421.044102* 0.0242
FIRE: 15 18:57:49 -1421.044473* 0.0200
FIRE: 16 18:57:49 -1421.044828* 0.0153
FIRE: 17 18:57:49 -1421.045178* 0.0098
FIRE: 18 18:57:49 -1421.045487* 0.0071
FIRE: 19 18:57:49 -1421.045722* 0.0060
FIRE: 20 18:57:49 -1421.045865* 0.0091
FIRE: 21 18:57:49 -1421.045933* 0.0141
FIRE: 22 18:57:49 -1421.045972* 0.0173
FIRE: 23 18:57:49 -1421.045986* 0.0170
FIRE: 24 18:57:49 -1421.046012* 0.0165
FIRE: 25 18:57:49 -1421.046048* 0.0157
FIRE: 26 18:57:49 -1421.046094* 0.0146
FIRE: 27 18:57:49 -1421.046146* 0.0133
FIRE: 28 18:57:49 -1421.046201* 0.0119
FIRE: 29 18:57:49 -1421.046256* 0.0102
FIRE: 30 18:57:49 -1421.046313* 0.0083
FIRE: 31 18:57:49 -1421.046369* 0.0059
FIRE: 32 18:57:49 -1421.046417* 0.0034
FIRE: 33 18:57:49 -1421.046453* 0.0024
FIRE: 34 18:57:49 -1421.046476* 0.0028
FIRE: 35 18:57:49 -1421.046489* 0.0043
FIRE: 36 18:57:49 -1421.046501* 0.0058
FIRE: 37 18:57:49 -1421.046518* 0.0065
FIRE: 38 18:57:49 -1421.046544* 0.0061
FIRE: 39 18:57:49 -1421.046574* 0.0046
FIRE: 40 18:57:49 -1421.046595* 0.0022
FIRE: 41 18:57:49 -1421.046592* 0.0021
FIRE: 42 18:57:49 -1421.046594* 0.0020
FIRE: 43 18:57:49 -1421.046596* 0.0018
FIRE: 44 18:57:49 -1421.046600* 0.0016
FIRE: 45 18:57:49 -1421.046604* 0.0013
FIRE: 46 18:57:49 -1421.046608* 0.0010
Relaxation Completed. Steps: 46
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.102272
Iterations: 339
Function evaluations: 632
Current VFE: 1.1022723041487552
Energy of Supercell: -1424.9999873610425
Unrelaxed Cell Volume: 8552.242082189583
Current Relaxed Cell Volume: 8546.830870874099
Current Relaxation Volume: 5.411211315484252
Current Cell:
[[2.04456879e+01 0.00000000e+00 0.00000000e+00]
[4.47996787e-05 2.04456864e+01 0.00000000e+00]
[4.31157925e-05 4.62280086e-05 2.04456860e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:58:10 -1421.047715* 0.0010
FIRE: 1 18:58:10 -1421.047716* 0.0010
Relaxation Completed. Steps: 1
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.102272
Iterations: 230
Function evaluations: 449
Current VFE: 1.1022716998913893
Energy of Supercell: -1424.9999873610425
Unrelaxed Cell Volume: 8552.242082189583
Current Relaxed Cell Volume: 8546.830528354656
Current Relaxation Volume: 5.411553834926963
Current Cell:
[[ 2.04456872e+01 0.00000000e+00 0.00000000e+00]
[ 4.77127523e-07 2.04456856e+01 0.00000000e+00]
[-5.03143234e-07 1.96036963e-07 2.04456868e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:58:18 -1421.047716* 0.0010
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.102272
Iterations: 123
Function evaluations: 292
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:58:27 -1421.047716* 0.0010
FIRE: 1 18:58:27 -1421.047716* 0.0009
FIRE: 2 18:58:27 -1421.047717* 0.0008
FIRE: 3 18:58:27 -1421.047718* 0.0007
FIRE: 4 18:58:27 -1421.047720* 0.0005
FIRE: 5 18:58:27 -1421.047721* 0.0003
FIRE: 6 18:58:27 -1421.047722* 0.0003
FIRE: 7 18:58:27 -1421.047723* 0.0005
FIRE: 8 18:58:27 -1421.047723* 0.0005
FIRE: 9 18:58:27 -1421.047724* 0.0005
FIRE: 10 18:58:27 -1421.047725* 0.0004
FIRE: 11 18:58:27 -1421.047726* 0.0002
FIRE: 12 18:58:27 -1421.047726* 0.0001
FIRE: 13 18:58:27 -1421.047726* 0.0003
FIRE: 14 18:58:27 -1421.047726* 0.0003
FIRE: 15 18:58:27 -1421.047726* 0.0003
FIRE: 16 18:58:27 -1421.047726* 0.0002
FIRE: 17 18:58:27 -1421.047726* 0.0002
FIRE: 18 18:58:27 -1421.047726* 0.0001
FIRE: 19 18:58:27 -1421.047726* 0.0001
FIRE: 20 18:58:27 -1421.047726* 0.0001
Optimization terminated successfully.
Current function value: 1.102261
Iterations: 191
Function evaluations: 437
---------------
Calculation Completed.
Number Of Atoms in Supercell: 500
Vacancy Formation Energy (relaxed): 1.1022611006835632
Vacancy Formation Energy (unrelaxed): 1.1387718974556265
Unrelaxed Cell Volume: 8552.242082189583
Relaxed Cell Volume: 8546.830528354656
Relaxation Volume: 5.411553834926963
Relaxed Cell Vector:
[20.44568945462594, 4.798524073288835e-07, 20.445688483249754, -5.143255572916169e-07, 2.0136427332854241e-07, 20.4456887693281]
Unrelaxed Cell Vector:
[20.450000762939453, 0.0, 20.450000762939453, 0.0, 0.0, 20.450000762939453]
Relaxed Cell:
[[ 2.04456895e+01 0.00000000e+00 0.00000000e+00]
[ 4.79852407e-07 2.04456885e+01 0.00000000e+00]
[-5.14325557e-07 2.01364273e-07 2.04456888e+01]]
Unrelaxed Cell:
[[20.45000076 0. 0. ]
[ 0. 20.45000076 0. ]
[ 0. 0. 20.45000076]]
Supercell Size:
6
Unrelaxed Cell:
[[24.54000092 0. 0. ]
[ 0. 24.54000092 0. ]
[ 0. 0. 24.54000092]]
Unrelaxed Cell Vector:
[24.540000915527344, 0.0, 24.540000915527344, 0.0, 0.0, 24.540000915527344]
Unrelaxed Cell Energy:
-2462.3999781594216
Energy of Unrelaxed Cell With Vacancy:
-2462.3999781594216
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:58:34 -2458.411206* 0.1339
FIRE: 1 18:58:34 -2458.413414* 0.1281
FIRE: 2 18:58:34 -2458.417481* 0.1167
FIRE: 3 18:58:34 -2458.422772* 0.1003
FIRE: 4 18:58:34 -2458.428491* 0.0797
FIRE: 5 18:58:34 -2458.433826* 0.0561
FIRE: 6 18:58:34 -2458.438115* 0.0310
FIRE: 7 18:58:34 -2458.440988* 0.0250
FIRE: 8 18:58:34 -2458.442547* 0.0207
FIRE: 9 18:58:34 -2458.442846* 0.0358
FIRE: 10 18:58:34 -2458.442946* 0.0350
FIRE: 11 18:58:34 -2458.443138* 0.0334
FIRE: 12 18:58:34 -2458.443408* 0.0310
FIRE: 13 18:58:34 -2458.443736* 0.0279
FIRE: 14 18:58:34 -2458.444100* 0.0242
FIRE: 15 18:58:34 -2458.444472* 0.0200
FIRE: 16 18:58:34 -2458.444830* 0.0153
FIRE: 17 18:58:34 -2458.445183* 0.0098
FIRE: 18 18:58:34 -2458.445498* 0.0071
FIRE: 19 18:58:34 -2458.445740* 0.0060
FIRE: 20 18:58:34 -2458.445895* 0.0090
FIRE: 21 18:58:34 -2458.445981* 0.0141
FIRE: 22 18:58:34 -2458.446045* 0.0173
FIRE: 23 18:58:34 -2458.446140* 0.0182
FIRE: 24 18:58:34 -2458.446294* 0.0164
FIRE: 25 18:58:34 -2458.446492* 0.0120
FIRE: 26 18:58:34 -2458.446670* 0.0052
FIRE: 27 18:58:34 -2458.446748* 0.0036
FIRE: 28 18:58:34 -2458.446760* 0.0034
FIRE: 29 18:58:34 -2458.446781* 0.0030
FIRE: 30 18:58:34 -2458.446809* 0.0026
FIRE: 31 18:58:34 -2458.446840* 0.0022
FIRE: 32 18:58:34 -2458.446869* 0.0017
FIRE: 33 18:58:34 -2458.446893* 0.0013
FIRE: 34 18:58:34 -2458.446911* 0.0010
Relaxation Completed. Steps: 34
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.102428
Iterations: 331
Function evaluations: 615
Current VFE: 1.1024275596428197
Energy of Supercell: -2462.3999781594216
Unrelaxed Cell Volume: 14778.274318023612
Current Relaxed Cell Volume: 14772.870527773513
Current Relaxation Volume: 5.403790250098609
Current Cell:
[[2.45370175e+01 0.00000000e+00 0.00000000e+00]
[6.06081063e-05 2.45369998e+01 0.00000000e+00]
[3.64154663e-05 2.90837595e-05 2.45370111e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:58:45 -2458.447551* 0.0015
FIRE: 1 18:58:45 -2458.447553* 0.0014
FIRE: 2 18:58:45 -2458.447556* 0.0012
FIRE: 3 18:58:45 -2458.447561* 0.0009
Relaxation Completed. Steps: 3
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.102417
Iterations: 225
Function evaluations: 458
Current VFE: 1.102417014833918
Energy of Supercell: -2462.3999781594216
Unrelaxed Cell Volume: 14778.274318023612
Current Relaxed Cell Volume: 14772.868341773126
Current Relaxation Volume: 5.4059762504857645
Current Cell:
[[ 2.45370097e+01 0.00000000e+00 0.00000000e+00]
[-8.34923030e-07 2.45370052e+01 0.00000000e+00]
[-3.67963441e-06 1.21488811e-05 2.45370099e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:58:52 -2458.447561* 0.0009
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.102417
Iterations: 144
Function evaluations: 334
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:58:57 -2458.447561* 0.0009
FIRE: 1 18:58:57 -2458.447562* 0.0009
FIRE: 2 18:58:57 -2458.447565* 0.0007
FIRE: 3 18:58:57 -2458.447568* 0.0007
FIRE: 4 18:58:57 -2458.447572* 0.0007
FIRE: 5 18:58:57 -2458.447576* 0.0006
FIRE: 6 18:58:57 -2458.447580* 0.0005
FIRE: 7 18:58:57 -2458.447584* 0.0004
FIRE: 8 18:58:57 -2458.447586* 0.0005
FIRE: 9 18:58:57 -2458.447589* 0.0006
FIRE: 10 18:58:57 -2458.447589* 0.0005
FIRE: 11 18:58:57 -2458.447589* 0.0005
FIRE: 12 18:58:57 -2458.447589* 0.0005
FIRE: 13 18:58:57 -2458.447590* 0.0005
FIRE: 14 18:58:57 -2458.447590* 0.0004
FIRE: 15 18:58:57 -2458.447590* 0.0004
FIRE: 16 18:58:57 -2458.447590* 0.0003
FIRE: 17 18:58:57 -2458.447590* 0.0003
FIRE: 18 18:58:57 -2458.447590* 0.0002
FIRE: 19 18:58:57 -2458.447590* 0.0001
FIRE: 20 18:58:57 -2458.447590* 0.0001
Optimization terminated successfully.
Current function value: 1.102388
Iterations: 170
Function evaluations: 416
---------------
Calculation Completed.
Number Of Atoms in Supercell: 864
Vacancy Formation Energy (relaxed): 1.102387961831937
Vacancy Formation Energy (unrelaxed): 1.1387718974428935
Unrelaxed Cell Volume: 14778.274318023612
Relaxed Cell Volume: 14772.868341773126
Relaxation Volume: 5.4059762504857645
Relaxed Cell Vector:
[24.537008179810144, -8.688448327286941e-07, 24.537008974478912, -3.7501797508997524e-06, 1.1555864985920198e-05, 24.537006116044953]
Unrelaxed Cell Vector:
[24.540000915527344, 0.0, 24.540000915527344, 0.0, 0.0, 24.540000915527344]
Relaxed Cell:
[[ 2.45370082e+01 0.00000000e+00 0.00000000e+00]
[-8.68844833e-07 2.45370090e+01 0.00000000e+00]
[-3.75017975e-06 1.15558650e-05 2.45370061e+01]]
Unrelaxed Cell:
[[24.54000092 0. 0. ]
[ 0. 24.54000092 0. ]
[ 0. 0. 24.54000092]]
[Calculation Results Summary]
Sizes: [4, 5, 6]
Unrelaxed Formation Energy By Size:
[1.1387718974515337, 1.1387718974556265, 1.1387718974428935]
Formation Energy By Size:
[1.1019751875105612, 1.1022611006835632, 1.102387961831937]
Relaxation Volume By Size:
[5.401567656577754, 5.411553834926963, 5.4059762504857645]
[Extrapolation]
Fitting with 2 points, including orders [0, 3]
Fit with data beginning 0
Fit with Size: [4 5]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.015625]
[1. 0.008 ]]
Data for Fitting: [1.1387719 1.1387719]
Fitting Results: (array([ 1.13877190e+00, -5.36734828e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131]))
Fit with Size: [4 5]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.015625]
[1. 0.008 ]]
Data for Fitting: [1.10197519 1.1022611 ]
Fitting Results: (array([ 1.10256108, -0.03749681]), array([], dtype=float64), 2, array([1.41431223, 0.00539131]))
Fit with Size: [4 5]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.015625]
[1. 0.008 ]]
Data for Fitting: [5.40156766 5.41155383]
Fitting Results: (array([ 5.42203114, -1.30966273]), array([], dtype=float64), 2, array([1.41431223, 0.00539131]))
Fit with data beginning 1
Fit with Size: [5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [1.1387719 1.1387719]
Fitting Results: (array([1.13877190e+00, 3.77787021e-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: [1.1022611 1.10238796]
Fitting Results: (array([ 1.10256222, -0.03764012]), array([], dtype=float64), 2, array([1.41424176, 0.00238316]))
Fit with Size: [5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [5.41155383 5.40597625]
Fitting Results: (array([5.39831473, 1.65488769]), array([], dtype=float64), 2, array([1.41424176, 0.00238316]))
Fitting with 3 points, including orders [0, 3]
Fit with data beginning 0
Fit with Size: [4 5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.015625 ]
[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [1.1387719 1.1387719 1.1387719]
Fitting Results: (array([1.13877190e+00, 5.60453624e-10]), array([6.45749929e-23]), 2, array([1.73212763, 0.00796621]))
Fit with Size: [4 5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.015625 ]
[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [1.10197519 1.1022611 1.10238796]
Fitting Results: (array([ 1.10256158, -0.03753325]), array([7.12415635e-14]), 2, array([1.73212763, 0.00796621]))
Fit with Size: [4 5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.015625 ]
[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [5.40156766 5.41155383 5.40597625]
Fitting Results: (array([ 5.4116004 , -0.55578368]), array([3.0485254e-05]), 2, array([1.73212763, 0.00796621]))
Fitting with 3 points, including orders [0, 3, 4]
Fit with data beginning 0
Fit with Size: [4 5 6]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 3.90625000e-03]
[1.00000000e+00 8.00000000e-03 1.60000000e-03]
[1.00000000e+00 4.62962963e-03 7.71604938e-04]]
Data for Fitting: [1.1387719 1.1387719 1.1387719]
Fitting Results: (array([ 1.13877190e+00, 2.24908187e-08, -7.61345234e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04]))
Fit with Size: [4 5 6]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 3.90625000e-03]
[1.00000000e+00 8.00000000e-03 1.60000000e-03]
[1.00000000e+00 4.62962963e-03 7.71604938e-04]]
Data for Fitting: [1.10197519 1.1022611 1.10238796]
Fitting Results: (array([ 1.10256315, -0.03826167, 0.00252881]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04]))
Fit with Size: [4 5 6]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 3.90625000e-03]
[1.00000000e+00 8.00000000e-03 1.60000000e-03]
[1.00000000e+00 4.62962963e-03 7.71604938e-04]]
Data for Fitting: [5.40156766 5.41155383 5.40597625]
Fitting Results: (array([ 5.37915314, 14.51231958, -52.31116105]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04]))
Fitting with 3 points, including orders [0, 3, 5]
Fit with data beginning 0
Fit with Size: [4 5 6]
Orders: [0, 3, 5]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 9.76562500e-04]
[1.00000000e+00 8.00000000e-03 3.20000000e-04]
[1.00000000e+00 4.62962963e-03 1.28600823e-04]]
Data for Fitting: [1.1387719 1.1387719 1.1387719]
Fitting Results: (array([ 1.13877190e+00, 1.21354190e-08, -1.47168505e-07]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05]))
Fit with Size: [4 5 6]
Orders: [0, 3, 5]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 9.76562500e-04]
[1.00000000e+00 8.00000000e-03 3.20000000e-04]
[1.00000000e+00 4.62962963e-03 1.28600823e-04]]
Data for Fitting: [1.10197519 1.1022611 1.10238796]
Fitting Results: (array([ 1.10256288, -0.03791772, 0.00488821]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05]))
Fit with Size: [4 5 6]
Orders: [0, 3, 5]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 9.76562500e-04]
[1.00000000e+00 8.00000000e-03 3.20000000e-04]
[1.00000000e+00 4.62962963e-03 1.28600823e-04]]
Data for Fitting: [5.40156766 5.41155383 5.40597625]
Fitting Results: (array([ 5.38473359, 7.39724274, -101.11779797]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05]))
Fitting with 3 points, including orders [0, 3, 6]
Fit with data beginning 0
Fit with Size: [4 5 6]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 2.44140625e-04]
[1.00000000e+00 8.00000000e-03 6.40000000e-05]
[1.00000000e+00 4.62962963e-03 2.14334705e-05]]
Data for Fitting: [1.1387719 1.1387719 1.1387719]
Fitting Results: (array([ 1.13877190e+00, 8.73385052e-09, -3.92406555e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05]))
Fit with Size: [4 5 6]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 2.44140625e-04]
[1.00000000e+00 8.00000000e-03 6.40000000e-05]
[1.00000000e+00 4.62962963e-03 2.14334705e-05]]
Data for Fitting: [1.10197519 1.1022611 1.10238796]
Fitting Results: (array([ 1.1025627 , -0.03780473, 0.01303379]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05]))
Fit with Size: [4 5 6]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 2.44140625e-04]
[1.00000000e+00 8.00000000e-03 6.40000000e-05]
[1.00000000e+00 4.62962963e-03 2.14334705e-05]]
Data for Fitting: [5.40156766 5.41155383 5.40597625]
Fitting Results: (array([ 5.38832888, 5.06006393, -269.61805977]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05]))
[Fitting Results Summary]
Sizes: [4, 5, 6]
Data Points Used: [2, 3, 3, 3, 3]
Orders Included:
[[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]]
Unrelaxed Formation Energy Fits By Size:
[[1.1387718974599197, 1.1387718974254035], [1.1387718974447394], [1.1387718973975156], [1.1387718974056376], [1.1387718974108696]]
Formation Energy Fits By Size:
[[1.1025610751601547, 1.1025622216511317], [1.1025615793995152], [1.1025631479550995], [1.1025628781866093], [1.102562704384174]]
Relaxation Volume Fits By Size:
[[5.422031136801539, 5.398314733396208], [5.411600401347815], [5.379153135942891], [5.384733588369555], [5.3883288793308]]
[Final Results]
[
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"instance-id" 1
"unrelaxed-formation-potential-energy" {
"source-value" 1.1387718974254035
"source-unit" "eV"
"source-std-uncert-value" 2.9053001981096457e-05
}
"host-cauchy-stress" {
"source-value" [
0
0
0
0
0
0
]
"source-unit" "GPa"
}
"host-removed-atom" {
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"host-short-name" {
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}
"host-a" {
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"source-unit" "angstrom"
}
"host-b" {
"source-value" 4.090000152587891
"source-unit" "angstrom"
}
"host-c" {
"source-value" 4.090000152587891
"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" 90.0
"source-unit" "degree"
}
"host-space-group" {
"source-value" "Fm-3m"
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"host-wyckoff-multiplicity-and-letter" {
"source-value" [
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]
}
"host-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"host-wyckoff-species" {
"source-value" [
"Ag"
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}
"reservoir-cohesive-potential-energy" {
"source-value" 2.8499999747210403
"source-unit" "eV"
}
"reservoir-short-name" {
"source-value" [
"fcc"
]
}
"reservoir-cauchy-stress" {
"source-value" [
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0.0
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"source-unit" "GPa"
}
"reservoir-a" {
"source-value" 4.090000152587891
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 4.090000152587891
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 4.090000152587891
"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" 90.0
"source-unit" "degree"
}
"reservoir-space-group" {
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"reservoir-wyckoff-multiplicity-and-letter" {
"source-value" [
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"reservoir-wyckoff-coordinates" {
"source-value" [
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"reservoir-wyckoff-species" {
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{
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"instance-id" 2
"relaxed-formation-potential-energy" {
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"source-unit" "eV"
"source-std-uncert-value" 2.9067765018203413e-05
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"host-cauchy-stress" {
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0
]
"source-unit" "GPa"
}
"host-removed-atom" {
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}
"host-short-name" {
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}
"host-a" {
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"source-unit" "angstrom"
}
"host-b" {
"source-value" 4.090000152587891
"source-unit" "angstrom"
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"host-c" {
"source-value" 4.090000152587891
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"host-alpha" {
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"source-unit" "degree"
}
"host-beta" {
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"host-gamma" {
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"host-space-group" {
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"host-wyckoff-multiplicity-and-letter" {
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"host-wyckoff-coordinates" {
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"host-wyckoff-species" {
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"reservoir-cohesive-potential-energy" {
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"source-unit" "eV"
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"reservoir-short-name" {
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"reservoir-cauchy-stress" {
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"source-unit" "GPa"
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"reservoir-a" {
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"reservoir-b" {
"source-value" 4.090000152587891
"source-unit" "angstrom"
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"reservoir-c" {
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"source-unit" "angstrom"
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"reservoir-alpha" {
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"source-unit" "degree"
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"reservoir-beta" {
"source-value" 90.0
"source-unit" "degree"
}
"reservoir-gamma" {
"source-value" 90.0
"source-unit" "degree"
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"reservoir-space-group" {
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"reservoir-wyckoff-multiplicity-and-letter" {
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"reservoir-wyckoff-coordinates" {
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"reservoir-wyckoff-species" {
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}
{
"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt"
"instance-id" 3
"relaxation-volume" {
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"source-unit" "angstrom^3"
"source-std-uncert-value" 0.01918316405318862
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"host-cauchy-stress" {
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]
"source-unit" "GPa"
}
"host-removed-atom" {
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"host-short-name" {
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}
"host-a" {
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"source-unit" "angstrom"
}
"host-b" {
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"source-unit" "angstrom"
}
"host-c" {
"source-value" 4.090000152587891
"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" 90.0
"source-unit" "degree"
}
"host-space-group" {
"source-value" "Fm-3m"
}
"host-wyckoff-multiplicity-and-letter" {
"source-value" [
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]
}
"host-wyckoff-coordinates" {
"source-value" [
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]
]
}
"host-wyckoff-species" {
"source-value" [
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}
}
]