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: W bcc MEAM_LAMMPS_HiremathMelinBitzek_2022_W__MO_943864507178_001 [3.164720326662064]
CELL_SIZE_MIN: 5
CELL_SIZE_MAX: 7
Smallest System Size: 250
Largest System Size: 686
[Calculation]
Supercell Size:
5
Unrelaxed Cell:
[[15.82360163 0. 0. ]
[ 0. 15.82360163 0. ]
[ 0. 0. 15.82360163]]
Unrelaxed Cell Vector:
[15.82360163331032, 0.0, 15.82360163331032, 0.0, 0.0, 15.82360163331032]
Unrelaxed Cell Energy:
-2164.875541520102
Energy of Unrelaxed Cell With Vacancy:
-2164.875541520102
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:33:29 -2151.711604* 0.8130
FIRE: 1 18:33:29 -2151.797272* 0.6728
FIRE: 2 18:33:29 -2151.922268* 0.4848
FIRE: 3 18:33:29 -2152.022018* 0.2424
FIRE: 4 18:33:29 -2152.054467* 0.2170
FIRE: 5 18:33:29 -2152.056272* 0.2042
FIRE: 6 18:33:29 -2152.059496* 0.1795
FIRE: 7 18:33:30 -2152.063463* 0.1443
FIRE: 8 18:33:30 -2152.067371* 0.1012
FIRE: 9 18:33:30 -2152.070494* 0.0530
FIRE: 10 18:33:30 -2152.072389* 0.0271
FIRE: 11 18:33:30 -2152.073079* 0.0397
FIRE: 12 18:33:30 -2152.073003* 0.0755
FIRE: 13 18:33:30 -2152.073083* 0.0741
FIRE: 14 18:33:30 -2152.073238* 0.0713
FIRE: 15 18:33:30 -2152.073455* 0.0671
FIRE: 16 18:33:30 -2152.073720* 0.0617
FIRE: 17 18:33:30 -2152.074014* 0.0551
FIRE: 18 18:33:30 -2152.074317* 0.0475
FIRE: 19 18:33:30 -2152.074607* 0.0390
FIRE: 20 18:33:30 -2152.074891* 0.0289
FIRE: 21 18:33:30 -2152.075138* 0.0170
FIRE: 22 18:33:30 -2152.075309* 0.0119
FIRE: 23 18:33:30 -2152.075380* 0.0137
FIRE: 24 18:33:30 -2152.075364* 0.0219
FIRE: 25 18:33:30 -2152.075370* 0.0216
FIRE: 26 18:33:30 -2152.075381* 0.0211
FIRE: 27 18:33:30 -2152.075397* 0.0203
FIRE: 28 18:33:30 -2152.075418* 0.0192
FIRE: 29 18:33:30 -2152.075442* 0.0179
FIRE: 30 18:33:30 -2152.075468* 0.0164
FIRE: 31 18:33:30 -2152.075496* 0.0147
FIRE: 32 18:33:30 -2152.075526* 0.0127
FIRE: 33 18:33:30 -2152.075558* 0.0102
FIRE: 34 18:33:30 -2152.075589* 0.0073
FIRE: 35 18:33:30 -2152.075617* 0.0051
FIRE: 36 18:33:30 -2152.075637* 0.0043
FIRE: 37 18:33:30 -2152.075650* 0.0045
FIRE: 38 18:33:30 -2152.075656* 0.0061
FIRE: 39 18:33:30 -2152.075660* 0.0084
FIRE: 40 18:33:30 -2152.075661* 0.0082
FIRE: 41 18:33:30 -2152.075663* 0.0080
FIRE: 42 18:33:30 -2152.075666* 0.0076
FIRE: 43 18:33:30 -2152.075670* 0.0071
FIRE: 44 18:33:30 -2152.075675* 0.0065
FIRE: 45 18:33:30 -2152.075679* 0.0058
FIRE: 46 18:33:30 -2152.075684* 0.0050
FIRE: 47 18:33:30 -2152.075689* 0.0040
FIRE: 48 18:33:30 -2152.075694* 0.0029
FIRE: 49 18:33:30 -2152.075698* 0.0017
FIRE: 50 18:33:30 -2152.075701* 0.0012
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 4.133874
Iterations: 613
Function evaluations: 1037
Current VFE: 4.133873650225723
Energy of Supercell: -2164.875541520102
Unrelaxed Cell Volume: 3962.0141519240456
Current Relaxed Cell Volume: 3956.808105635456
Current Relaxation Volume: 5.206046288589732
Current Cell:
[[ 1.58166678e+01 0.00000000e+00 0.00000000e+00]
[-1.70473747e-07 1.58166680e+01 0.00000000e+00]
[-2.75171591e-07 1.31823432e-08 1.58166679e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:33:59 -2152.082166* 0.0079
FIRE: 1 18:33:59 -2152.082172* 0.0067
FIRE: 2 18:33:59 -2152.082181* 0.0047
FIRE: 3 18:33:59 -2152.082189* 0.0021
FIRE: 4 18:33:59 -2152.082194* 0.0014
FIRE: 5 18:33:59 -2152.082195* 0.0025
FIRE: 6 18:33:59 -2152.082195* 0.0024
FIRE: 7 18:33:59 -2152.082195* 0.0022
FIRE: 8 18:33:59 -2152.082196* 0.0018
FIRE: 9 18:33:59 -2152.082197* 0.0014
FIRE: 10 18:33:59 -2152.082197* 0.0010
Relaxation Completed. Steps: 10
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 4.133842
Iterations: 136
Function evaluations: 312
Current VFE: 4.133842292110785
Energy of Supercell: -2164.875541520102
Unrelaxed Cell Volume: 3962.0141519240456
Current Relaxed Cell Volume: 3956.7908989616303
Current Relaxation Volume: 5.223252962415245
Current Cell:
[[ 1.58166450e+01 0.00000000e+00 0.00000000e+00]
[-1.74046514e-07 1.58166452e+01 0.00000000e+00]
[-2.83352079e-07 1.30403114e-08 1.58166448e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:34:10 -2152.082197* 0.0009
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 4.133842
Iterations: 116
Function evaluations: 279
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:34:19 -2152.082197* 0.0009
FIRE: 1 18:34:19 -2152.082197* 0.0008
FIRE: 2 18:34:19 -2152.082197* 0.0005
FIRE: 3 18:34:19 -2152.082198* 0.0001
FIRE: 4 18:34:19 -2152.082198* 0.0003
FIRE: 5 18:34:19 -2152.082198* 0.0003
FIRE: 6 18:34:19 -2152.082198* 0.0002
FIRE: 7 18:34:19 -2152.082198* 0.0002
FIRE: 8 18:34:19 -2152.082198* 0.0002
FIRE: 9 18:34:19 -2152.082198* 0.0001
FIRE: 10 18:34:19 -2152.082198* 0.0001
FIRE: 11 18:34:19 -2152.082198* 0.0000
FIRE: 12 18:34:19 -2152.082198* 0.0001
FIRE: 13 18:34:19 -2152.082198* 0.0001
FIRE: 14 18:34:19 -2152.082198* 0.0001
FIRE: 15 18:34:19 -2152.082198* 0.0001
FIRE: 16 18:34:19 -2152.082198* 0.0000
FIRE: 17 18:34:19 -2152.082198* 0.0000
FIRE: 18 18:34:20 -2152.082198* 0.0000
FIRE: 19 18:34:20 -2152.082198* 0.0000
FIRE: 20 18:34:20 -2152.082198* 0.0000
Optimization terminated successfully.
Current function value: 4.133842
Iterations: 166
Function evaluations: 408
---------------
Calculation Completed.
Number Of Atoms in Supercell: 250
Vacancy Formation Energy (relaxed): 4.133841763988585
Vacancy Formation Energy (unrelaxed): 4.504435596898475
Unrelaxed Cell Volume: 3962.0141519240456
Relaxed Cell Volume: 3956.7908989616303
Relaxation Volume: 5.223252962415245
Relaxed Cell Vector:
[15.816646652742527, -1.745825721642415e-07, 15.816646808332852, -2.909495937477431e-07, 1.3364003561050159e-08, 15.816646841990554]
Unrelaxed Cell Vector:
[15.82360163331032, 0.0, 15.82360163331032, 0.0, 0.0, 15.82360163331032]
Relaxed Cell:
[[ 1.58166467e+01 0.00000000e+00 0.00000000e+00]
[-1.74582572e-07 1.58166468e+01 0.00000000e+00]
[-2.90949594e-07 1.33640036e-08 1.58166468e+01]]
Unrelaxed Cell:
[[15.82360163 0. 0. ]
[ 0. 15.82360163 0. ]
[ 0. 0. 15.82360163]]
Supercell Size:
6
Unrelaxed Cell:
[[18.98832196 0. 0. ]
[ 0. 18.98832196 0. ]
[ 0. 0. 18.98832196]]
Unrelaxed Cell Vector:
[18.988321959972385, 0.0, 18.988321959972385, 0.0, 0.0, 18.988321959972385]
Unrelaxed Cell Energy:
-3740.9049357466997
Energy of Unrelaxed Cell With Vacancy:
-3740.9049357466997
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:34:34 -3727.740998* 0.8130
FIRE: 1 18:34:34 -3727.826665* 0.6727
FIRE: 2 18:34:34 -3727.951654* 0.4848
FIRE: 3 18:34:34 -3728.051408* 0.2424
FIRE: 4 18:34:34 -3728.083935* 0.2174
FIRE: 5 18:34:34 -3728.085752* 0.2046
FIRE: 6 18:34:34 -3728.089002* 0.1797
FIRE: 7 18:34:34 -3728.093007* 0.1446
FIRE: 8 18:34:34 -3728.096968* 0.1013
FIRE: 9 18:34:34 -3728.100163* 0.0532
FIRE: 10 18:34:34 -3728.102156* 0.0281
FIRE: 11 18:34:35 -3728.102976* 0.0394
FIRE: 12 18:34:35 -3728.103077* 0.0753
FIRE: 13 18:34:35 -3728.103163* 0.0738
FIRE: 14 18:34:35 -3728.103328* 0.0710
FIRE: 15 18:34:35 -3728.103562* 0.0668
FIRE: 16 18:34:35 -3728.103849* 0.0614
FIRE: 17 18:34:35 -3728.104169* 0.0548
FIRE: 18 18:34:35 -3728.104504* 0.0472
FIRE: 19 18:34:35 -3728.104831* 0.0387
FIRE: 20 18:34:35 -3728.105162* 0.0286
FIRE: 21 18:34:35 -3728.105467* 0.0169
FIRE: 22 18:34:35 -3728.105712* 0.0130
FIRE: 23 18:34:35 -3728.105875* 0.0150
FIRE: 24 18:34:35 -3728.105961* 0.0216
FIRE: 25 18:34:35 -3728.106011* 0.0310
FIRE: 26 18:34:35 -3728.106078* 0.0364
FIRE: 27 18:34:35 -3728.106199* 0.0367
FIRE: 28 18:34:35 -3728.106362* 0.0312
FIRE: 29 18:34:35 -3728.106496* 0.0196
FIRE: 30 18:34:35 -3728.106491* 0.0090
FIRE: 31 18:34:35 -3728.106497* 0.0087
FIRE: 32 18:34:35 -3728.106508* 0.0083
FIRE: 33 18:34:35 -3728.106523* 0.0077
FIRE: 34 18:34:35 -3728.106541* 0.0069
FIRE: 35 18:34:35 -3728.106560* 0.0059
FIRE: 36 18:34:36 -3728.106578* 0.0051
FIRE: 37 18:34:36 -3728.106594* 0.0047
FIRE: 38 18:34:36 -3728.106610* 0.0041
FIRE: 39 18:34:36 -3728.106623* 0.0033
FIRE: 40 18:34:36 -3728.106634* 0.0029
FIRE: 41 18:34:36 -3728.106642* 0.0025
FIRE: 42 18:34:36 -3728.106648* 0.0018
FIRE: 43 18:34:36 -3728.106650* 0.0025
FIRE: 44 18:34:36 -3728.106650* 0.0024
FIRE: 45 18:34:36 -3728.106651* 0.0023
FIRE: 46 18:34:36 -3728.106651* 0.0022
FIRE: 47 18:34:36 -3728.106652* 0.0020
FIRE: 48 18:34:36 -3728.106653* 0.0018
FIRE: 49 18:34:36 -3728.106655* 0.0015
FIRE: 50 18:34:36 -3728.106656* 0.0012
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 4.135031
Iterations: 378
Function evaluations: 690
Current VFE: 4.135030884511252
Energy of Supercell: -3740.9049357466997
Unrelaxed Cell Volume: 6846.360454524756
Current Relaxed Cell Volume: 6841.156772952949
Current Relaxation Volume: 5.203681571807465
Current Cell:
[[1.89835094e+01 0.00000000e+00 0.00000000e+00]
[2.24510991e-05 1.89835105e+01 0.00000000e+00]
[4.49971184e-05 6.84923335e-05 1.89835099e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:35:06 -3728.110403* 0.0050
FIRE: 1 18:35:06 -3728.110405* 0.0043
FIRE: 2 18:35:06 -3728.110408* 0.0029
FIRE: 3 18:35:06 -3728.110411* 0.0012
FIRE: 4 18:35:06 -3728.110412* 0.0008
Relaxation Completed. Steps: 4
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 4.135022
Iterations: 384
Function evaluations: 688
Current VFE: 4.135021645778124
Energy of Supercell: -3740.9049357466997
Unrelaxed Cell Volume: 6846.360454524756
Current Relaxed Cell Volume: 6841.147957112349
Current Relaxation Volume: 5.212497412407174
Current Cell:
[[1.89835018e+01 0.00000000e+00 0.00000000e+00]
[9.54867967e-08 1.89835017e+01 0.00000000e+00]
[1.28613499e-07 5.34615462e-07 1.89835019e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:35:27 -3728.110412* 0.0008
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 4.135022
Iterations: 103
Function evaluations: 256
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:35:34 -3728.110412* 0.0008
FIRE: 1 18:35:34 -3728.110412* 0.0006
FIRE: 2 18:35:34 -3728.110412* 0.0004
FIRE: 3 18:35:34 -3728.110413* 0.0001
FIRE: 4 18:35:34 -3728.110413* 0.0004
FIRE: 5 18:35:34 -3728.110413* 0.0004
FIRE: 6 18:35:34 -3728.110413* 0.0003
FIRE: 7 18:35:34 -3728.110413* 0.0003
FIRE: 8 18:35:34 -3728.110413* 0.0002
FIRE: 9 18:35:34 -3728.110413* 0.0001
FIRE: 10 18:35:34 -3728.110413* 0.0001
FIRE: 11 18:35:34 -3728.110413* 0.0001
FIRE: 12 18:35:34 -3728.110413* 0.0001
FIRE: 13 18:35:34 -3728.110413* 0.0001
FIRE: 14 18:35:34 -3728.110413* 0.0001
FIRE: 15 18:35:34 -3728.110413* 0.0001
FIRE: 16 18:35:34 -3728.110413* 0.0001
FIRE: 17 18:35:34 -3728.110413* 0.0000
FIRE: 18 18:35:34 -3728.110413* 0.0000
FIRE: 19 18:35:34 -3728.110413* 0.0000
FIRE: 20 18:35:34 -3728.110413* 0.0000
Optimization terminated successfully.
Current function value: 4.135021
Iterations: 171
Function evaluations: 410
---------------
Calculation Completed.
Number Of Atoms in Supercell: 432
Vacancy Formation Energy (relaxed): 4.135020969240941
Vacancy Formation Energy (unrelaxed): 4.504435596900748
Unrelaxed Cell Volume: 6846.360454524756
Relaxed Cell Volume: 6841.147957112349
Relaxation Volume: 5.212497412407174
Relaxed Cell Vector:
[18.983502102609595, 9.627884058232315e-08, 18.98350220807603, 1.2840509539966868e-07, 5.447599383905298e-07, 18.983502048051918]
Unrelaxed Cell Vector:
[18.988321959972385, 0.0, 18.988321959972385, 0.0, 0.0, 18.988321959972385]
Relaxed Cell:
[[1.89835021e+01 0.00000000e+00 0.00000000e+00]
[9.62788406e-08 1.89835022e+01 0.00000000e+00]
[1.28405095e-07 5.44759938e-07 1.89835020e+01]]
Unrelaxed Cell:
[[18.98832196 0. 0. ]
[ 0. 18.98832196 0. ]
[ 0. 0. 18.98832196]]
Supercell Size:
7
Unrelaxed Cell:
[[22.15304229 0. 0. ]
[ 0. 22.15304229 0. ]
[ 0. 0. 22.15304229]]
Unrelaxed Cell Vector:
[22.15304228663445, 0.0, 22.15304228663445, 0.0, 0.0, 22.15304228663445]
Unrelaxed Cell Energy:
-5940.418485931242
Energy of Unrelaxed Cell With Vacancy:
-5940.418485931242
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:35:44 -5927.254548* 0.8130
FIRE: 1 18:35:44 -5927.340216* 0.6727
FIRE: 2 18:35:44 -5927.465206* 0.4848
FIRE: 3 18:35:44 -5927.564964* 0.2424
FIRE: 4 18:35:44 -5927.597496* 0.2174
FIRE: 5 18:35:44 -5927.599315* 0.2046
FIRE: 6 18:35:44 -5927.602568* 0.1798
FIRE: 7 18:35:44 -5927.606580* 0.1446
FIRE: 8 18:35:44 -5927.610552* 0.1014
FIRE: 9 18:35:44 -5927.613762* 0.0532
FIRE: 10 18:35:44 -5927.615778* 0.0283
FIRE: 11 18:35:44 -5927.616632* 0.0393
FIRE: 12 18:35:44 -5927.616783* 0.0751
FIRE: 13 18:35:44 -5927.616871* 0.0737
FIRE: 14 18:35:44 -5927.617039* 0.0709
FIRE: 15 18:35:44 -5927.617279* 0.0667
FIRE: 16 18:35:44 -5927.617573* 0.0613
FIRE: 17 18:35:44 -5927.617903* 0.0547
FIRE: 18 18:35:44 -5927.618248* 0.0471
FIRE: 19 18:35:44 -5927.618588* 0.0386
FIRE: 20 18:35:44 -5927.618935* 0.0285
FIRE: 21 18:35:44 -5927.619262* 0.0170
FIRE: 22 18:35:44 -5927.619536* 0.0133
FIRE: 23 18:35:44 -5927.619736* 0.0154
FIRE: 24 18:35:44 -5927.619869* 0.0216
FIRE: 25 18:35:44 -5927.619976* 0.0311
FIRE: 26 18:35:44 -5927.620110* 0.0365
FIRE: 27 18:35:44 -5927.620307* 0.0369
FIRE: 28 18:35:44 -5927.620552* 0.0312
FIRE: 29 18:35:44 -5927.620762* 0.0193
FIRE: 30 18:35:44 -5927.620810* 0.0083
FIRE: 31 18:35:44 -5927.620815* 0.0081
FIRE: 32 18:35:44 -5927.620824* 0.0076
FIRE: 33 18:35:44 -5927.620837* 0.0070
FIRE: 34 18:35:44 -5927.620852* 0.0062
FIRE: 35 18:35:44 -5927.620868* 0.0052
FIRE: 36 18:35:44 -5927.620882* 0.0044
FIRE: 37 18:35:44 -5927.620895* 0.0041
FIRE: 38 18:35:44 -5927.620907* 0.0035
FIRE: 39 18:35:44 -5927.620917* 0.0028
FIRE: 40 18:35:44 -5927.620925* 0.0022
FIRE: 41 18:35:44 -5927.620931* 0.0022
FIRE: 42 18:35:44 -5927.620935* 0.0018
FIRE: 43 18:35:44 -5927.620936* 0.0021
FIRE: 44 18:35:44 -5927.620937* 0.0020
FIRE: 45 18:35:44 -5927.620937* 0.0020
FIRE: 46 18:35:44 -5927.620938* 0.0019
FIRE: 47 18:35:44 -5927.620939* 0.0017
FIRE: 48 18:35:44 -5927.620940* 0.0016
FIRE: 49 18:35:44 -5927.620940* 0.0014
FIRE: 50 18:35:44 -5927.620941* 0.0012
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 4.135682
Iterations: 633
Function evaluations: 1051
Current VFE: 4.135682399069083
Energy of Supercell: -5940.418485931242
Unrelaxed Cell Volume: 10871.766832879592
Current Relaxed Cell Volume: 10866.566404980513
Current Relaxation Volume: 5.200427899078932
Current Cell:
[[ 2.21495097e+01 0.00000000e+00 0.00000000e+00]
[ 6.08439062e-07 2.21495096e+01 0.00000000e+00]
[-3.39038612e-07 1.23780007e-07 2.21495091e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:36:04 -5927.623301* 0.0036
FIRE: 1 18:36:04 -5927.623303* 0.0031
FIRE: 2 18:36:04 -5927.623304* 0.0022
FIRE: 3 18:36:04 -5927.623306* 0.0010
Relaxation Completed. Steps: 3
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 4.135678
Iterations: 133
Function evaluations: 313
Current VFE: 4.135677780635888
Energy of Supercell: -5940.418485931242
Unrelaxed Cell Volume: 10871.766832879592
Current Relaxed Cell Volume: 10866.561751265357
Current Relaxation Volume: 5.205081614234587
Current Cell:
[[ 2.21495064e+01 0.00000000e+00 0.00000000e+00]
[ 6.26338995e-07 2.21495063e+01 0.00000000e+00]
[-3.30980067e-07 1.26838550e-07 2.21495062e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:36:13 -5927.623306* 0.0010
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 4.135678
Iterations: 120
Function evaluations: 287
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 18:36:24 -5927.623306* 0.0010
FIRE: 1 18:36:24 -5927.623306* 0.0009
FIRE: 2 18:36:24 -5927.623306* 0.0007
FIRE: 3 18:36:24 -5927.623307* 0.0004
FIRE: 4 18:36:24 -5927.623307* 0.0001
FIRE: 5 18:36:24 -5927.623307* 0.0001
FIRE: 6 18:36:24 -5927.623307* 0.0001
FIRE: 7 18:36:24 -5927.623307* 0.0001
FIRE: 8 18:36:24 -5927.623307* 0.0001
FIRE: 9 18:36:24 -5927.623307* 0.0001
FIRE: 10 18:36:24 -5927.623307* 0.0001
FIRE: 11 18:36:24 -5927.623307* 0.0000
FIRE: 12 18:36:24 -5927.623307* 0.0000
FIRE: 13 18:36:24 -5927.623307* 0.0000
FIRE: 14 18:36:24 -5927.623307* 0.0000
FIRE: 15 18:36:24 -5927.623307* 0.0001
FIRE: 16 18:36:24 -5927.623307* 0.0001
FIRE: 17 18:36:24 -5927.623307* 0.0001
FIRE: 18 18:36:24 -5927.623307* 0.0001
FIRE: 19 18:36:24 -5927.623307* 0.0001
FIRE: 20 18:36:24 -5927.623307* 0.0001
Optimization terminated successfully.
Current function value: 4.135677
Iterations: 169
Function evaluations: 400
---------------
Calculation Completed.
Number Of Atoms in Supercell: 686
Vacancy Formation Energy (relaxed): 4.135676736063942
Vacancy Formation Energy (unrelaxed): 4.504435596902113
Unrelaxed Cell Volume: 10871.766832879592
Relaxed Cell Volume: 10866.561751265357
Relaxation Volume: 5.205081614234587
Relaxed Cell Vector:
[22.149504996013647, 6.16908013048486e-07, 22.14950506721506, -3.359510831639668e-07, 1.29432304700317e-07, 22.149505290032902]
Unrelaxed Cell Vector:
[22.15304228663445, 0.0, 22.15304228663445, 0.0, 0.0, 22.15304228663445]
Relaxed Cell:
[[ 2.21495050e+01 0.00000000e+00 0.00000000e+00]
[ 6.16908013e-07 2.21495051e+01 0.00000000e+00]
[-3.35951083e-07 1.29432305e-07 2.21495053e+01]]
Unrelaxed Cell:
[[22.15304229 0. 0. ]
[ 0. 22.15304229 0. ]
[ 0. 0. 22.15304229]]
[Calculation Results Summary]
Sizes: [5, 6, 7]
Unrelaxed Formation Energy By Size:
[4.504435596898475, 4.504435596900748, 4.504435596902113]
Formation Energy By Size:
[4.133841763988585, 4.135020969240941, 4.135676736063942]
Relaxation Volume By Size:
[5.223252962415245, 5.212497412407174, 5.205081614234587]
[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: [4.5044356 4.5044356]
Fitting Results: (array([ 4.5044356e+00, -6.7455313e-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: [4.13384176 4.13502097]
Fitting Results: (array([ 4.13664076, -0.34987409]), 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: [5.22325296 5.21249741]
Fitting Results: (array([5.19772331, 3.19120715]), 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: [4.5044356 4.5044356]
Fitting Results: (array([ 4.50443560e+00, -7.95772976e-10]), 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: [4.13502097 4.13567674]
Fitting Results: (array([ 4.13679206, -0.38255474]), 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: [5.21249741 5.20508161]
Fitting Results: (array([5.19246892, 4.32615476]), 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: [4.5044356 4.5044356 4.5044356]
Fitting Results: (array([ 4.50443560e+00, -7.10002045e-10]), array([1.2165327e-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: [4.13384176 4.13502097 4.13567674]
Fitting Results: (array([ 4.13670858, -0.3593601 ]), array([8.87888249e-10]), 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: [5.22325296 5.21249741 5.20508161]
Fitting Results: (array([5.19536778, 3.52064157]), array([1.07084935e-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: [4.5044356 4.5044356 4.5044356]
Fitting Results: (array([ 4.50443560e+00, -1.44464736e-09, 3.13180310e-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: [4.13384176 4.13502097 4.13567674]
Fitting Results: (array([ 4.13695068, -0.55783015, 0.84608055]), 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: [5.22325296 5.21249741 5.20508161]
Fitting Results: (array([ 5.18696029, 10.41319275, -29.38304128]), 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: [4.5044356 4.5044356 4.5044356]
Fitting Results: (array([ 4.50443560e+00, -1.09181805e-09, 7.34174945e-09]), 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: [4.13384176 4.13502097 4.13567674]
Fitting Results: (array([ 4.13690715, -0.46251061, 1.98342973]), 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: [5.22325296 5.21249741 5.20508161]
Fitting Results: (array([ 5.18847184, 7.1028959 , -68.88138234]), 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: [4.5044356 4.5044356 4.5044356]
Fitting Results: (array([ 4.50443560e+00, -9.75366513e-10, 2.37914638e-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: [4.13384176 4.13502097 4.13567674]
Fitting Results: (array([ 4.13687881, -0.43105035, 6.42744579]), 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: [5.22325296 5.21249741 5.20508161]
Fitting Results: (array([ 5.18945608, 6.01033045, -223.21504196]), 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:
[[4.504435596903872, 4.504435596904433], [4.504435596904125], [4.50443559690502], [4.504435596904858], [4.504435596904755]]
Formation Energy Fits By Size:
[[4.136640756675496, 4.136792056014873], [4.136708583801955], [4.136950676290025], [4.136907151389175], [4.136878810223233]]
Relaxation Volume Fits By Size:
[[5.1977233052532315, 5.192468918130029], [5.195367776264642], [5.186960286468606], [5.188471837540269], [5.189456081476817]]
[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" 4.504435596904433
"source-unit" "eV"
"source-std-uncert-value" 1.0445719453857063e-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" [
"bcc"
]
}
"host-a" {
"source-value" 3.164720326662064
"source-unit" "angstrom"
}
"host-b" {
"source-value" 3.164720326662064
"source-unit" "angstrom"
}
"host-c" {
"source-value" 3.164720326662064
"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" "Im-3m"
}
"host-wyckoff-multiplicity-and-letter" {
"source-value" [
"2a"
]
}
"host-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"host-wyckoff-species" {
"source-value" [
"W"
]
}
"reservoir-cohesive-potential-energy" {
"source-value" 8.65950216608053
"source-unit" "eV"
}
"reservoir-short-name" {
"source-value" [
"bcc"
]
}
"reservoir-cauchy-stress" {
"source-value" [
0.0
0.0
0.0
0.0
0.0
0.0
]
"source-unit" "GPa"
}
"reservoir-a" {
"source-value" 3.164720326662064
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 3.164720326662064
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 3.164720326662064
"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" {
"source-value" "Im-3m"
}
"reservoir-wyckoff-multiplicity-and-letter" {
"source-value" [
"2a"
]
}
"reservoir-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"reservoir-wyckoff-species" {
"source-value" [
"W"
]
}
}
{
"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" 4.136792056014873
"source-unit" "eV"
"source-std-uncert-value" 0.00015862371455696215
}
"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" [
"bcc"
]
}
"host-a" {
"source-value" 3.164720326662064
"source-unit" "angstrom"
}
"host-b" {
"source-value" 3.164720326662064
"source-unit" "angstrom"
}
"host-c" {
"source-value" 3.164720326662064
"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" "Im-3m"
}
"host-wyckoff-multiplicity-and-letter" {
"source-value" [
"2a"
]
}
"host-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"host-wyckoff-species" {
"source-value" [
"W"
]
}
"reservoir-cohesive-potential-energy" {
"source-value" 8.65950216608053
"source-unit" "eV"
}
"reservoir-short-name" {
"source-value" [
"bcc"
]
}
"reservoir-cauchy-stress" {
"source-value" [
0.0
0.0
0.0
0.0
0.0
0.0
]
"source-unit" "GPa"
}
"reservoir-a" {
"source-value" 3.164720326662064
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 3.164720326662064
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 3.164720326662064
"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" {
"source-value" "Im-3m"
}
"reservoir-wyckoff-multiplicity-and-letter" {
"source-value" [
"2a"
]
}
"reservoir-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"reservoir-wyckoff-species" {
"source-value" [
"W"
]
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt"
"instance-id" 3
"relaxation-volume" {
"source-value" 5.192468918130029
"source-unit" "angstrom^3"
"source-std-uncert-value" 0.0057832902106238855
}
"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" [
"bcc"
]
}
"host-a" {
"source-value" 3.164720326662064
"source-unit" "angstrom"
}
"host-b" {
"source-value" 3.164720326662064
"source-unit" "angstrom"
}
"host-c" {
"source-value" 3.164720326662064
"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" "Im-3m"
}
"host-wyckoff-multiplicity-and-letter" {
"source-value" [
"2a"
]
}
"host-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"host-wyckoff-species" {
"source-value" [
"W"
]
}
}
]