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: Cu fcc EAM_Dynamo_Hoyt_Garvin_PbCu__MO_119135752160_004 [3.61503428221]
CELL_SIZE_MIN: 4
CELL_SIZE_MAX: 6
Smallest System Size: 256
Largest System Size: 864
[Calculation]
Supercell Size:
4
Unrelaxed Cell:
[[14.46013713 0. 0. ]
[ 0. 14.46013713 0. ]
[ 0. 0. 14.46013713]]
Unrelaxed Cell Vector:
[14.46013712884, 0.0, 14.46013712884, 0.0, 0.0, 14.46013712884]
Unrelaxed Cell Energy:
-906.253581159
Energy of Unrelaxed Cell With Vacancy:
-906.253581159
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:54:00 -901.396926 0.1522
FIRE: 1 22:54:00 -901.399853 0.1425
FIRE: 2 22:54:00 -901.405010 0.1238
FIRE: 3 22:54:00 -901.411205 0.0974
FIRE: 4 22:54:00 -901.417090 0.0654
FIRE: 5 22:54:00 -901.421555 0.0307
FIRE: 6 22:54:00 -901.424119 0.0294
FIRE: 7 22:54:00 -901.425054 0.0281
FIRE: 8 22:54:00 -901.425142 0.0274
FIRE: 9 22:54:00 -901.425311 0.0259
FIRE: 10 22:54:00 -901.425548 0.0236
FIRE: 11 22:54:00 -901.425835 0.0208
FIRE: 12 22:54:00 -901.426153 0.0179
FIRE: 13 22:54:00 -901.426479 0.0156
FIRE: 14 22:54:00 -901.426793 0.0131
FIRE: 15 22:54:00 -901.427105 0.0101
FIRE: 16 22:54:00 -901.427388 0.0093
FIRE: 17 22:54:00 -901.427618 0.0087
FIRE: 18 22:54:00 -901.427784 0.0122
FIRE: 19 22:54:00 -901.427901 0.0161
FIRE: 20 22:54:00 -901.427997 0.0180
FIRE: 21 22:54:00 -901.428096 0.0173
FIRE: 22 22:54:00 -901.428192 0.0139
FIRE: 23 22:54:00 -901.428248 0.0077
FIRE: 24 22:54:00 -901.428257 0.0075
FIRE: 25 22:54:00 -901.428274 0.0071
FIRE: 26 22:54:00 -901.428297 0.0065
FIRE: 27 22:54:00 -901.428325 0.0057
FIRE: 28 22:54:00 -901.428354 0.0048
FIRE: 29 22:54:00 -901.428382 0.0037
FIRE: 30 22:54:00 -901.428407 0.0026
FIRE: 31 22:54:00 -901.428427 0.0019
FIRE: 32 22:54:00 -901.428440 0.0011
FIRE: 33 22:54:00 -901.428441 0.0019
FIRE: 34 22:54:00 -901.428442 0.0019
FIRE: 35 22:54:00 -901.428442 0.0019
FIRE: 36 22:54:00 -901.428442 0.0018
FIRE: 37 22:54:00 -901.428443 0.0018
FIRE: 38 22:54:00 -901.428444 0.0017
FIRE: 39 22:54:00 -901.428445 0.0016
FIRE: 40 22:54:00 -901.428445 0.0015
FIRE: 41 22:54:00 -901.428446 0.0013
FIRE: 42 22:54:00 -901.428447 0.0012
FIRE: 43 22:54:00 -901.428449 0.0010
Relaxation Completed. Steps: 43
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.283687
Iterations: 474
Function evaluations: 826
Current VFE: 1.2836865262
Energy of Supercell: -906.253581159
Unrelaxed Cell Volume: 3023.55055428
Current Relaxed Cell Volume: 3020.43173046
Current Relaxation Volume: 3.11882382585
Current Cell:
[[ 1.44551648e+01 0.00000000e+00 0.00000000e+00]
[-6.26946726e-07 1.44551635e+01 0.00000000e+00]
[-6.75735836e-07 2.76704617e-07 1.44551621e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:54:05 -901.429842 0.0008
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.283687
Iterations: 113
Function evaluations: 286
Step Time Energy fmax
FIRE: 0 22:54:10 -901.429842 0.0008
FIRE: 1 22:54:10 -901.429842 0.0008
FIRE: 2 22:54:10 -901.429842 0.0006
FIRE: 3 22:54:10 -901.429843 0.0004
FIRE: 4 22:54:10 -901.429843 0.0003
FIRE: 5 22:54:10 -901.429844 0.0003
FIRE: 6 22:54:10 -901.429844 0.0003
FIRE: 7 22:54:10 -901.429844 0.0004
FIRE: 8 22:54:10 -901.429844 0.0005
FIRE: 9 22:54:10 -901.429844 0.0004
FIRE: 10 22:54:10 -901.429844 0.0004
FIRE: 11 22:54:10 -901.429844 0.0004
FIRE: 12 22:54:10 -901.429844 0.0003
FIRE: 13 22:54:10 -901.429844 0.0003
FIRE: 14 22:54:10 -901.429845 0.0003
FIRE: 15 22:54:10 -901.429845 0.0002
FIRE: 16 22:54:10 -901.429845 0.0001
FIRE: 17 22:54:10 -901.429845 0.0001
FIRE: 18 22:54:10 -901.429845 0.0001
FIRE: 19 22:54:10 -901.429845 0.0001
Optimization terminated successfully.
Current function value: 1.283683
Iterations: 176
Function evaluations: 417
---------------
Calculation Completed.
Number Of Atoms in Supercell: 256
Vacancy Formation Energy (relaxed): 1.28368347474
Vacancy Formation Energy (unrelaxed): 1.31660161482
Unrelaxed Cell Volume: 3023.55055428
Relaxed Cell Volume: 3020.43173046
Relaxation Volume: 3.11882382585
Relaxed Cell Vector:
[14.455161570761298, -6.271396074509539e-07, 14.455159887865427, -6.698119440052989e-07, 2.848654141957164e-07, 14.455162043724904]
Unrelaxed Cell Vector:
[14.46013712884, 0.0, 14.46013712884, 0.0, 0.0, 14.46013712884]
Relaxed Cell:
[[ 1.44551616e+01 0.00000000e+00 0.00000000e+00]
[-6.27139607e-07 1.44551599e+01 0.00000000e+00]
[-6.69811944e-07 2.84865414e-07 1.44551620e+01]]
Unrelaxed Cell:
[[14.46013713 0. 0. ]
[ 0. 14.46013713 0. ]
[ 0. 0. 14.46013713]]
Supercell Size:
5
Unrelaxed Cell:
[[18.07517141 0. 0. ]
[ 0. 18.07517141 0. ]
[ 0. 0. 18.07517141]]
Unrelaxed Cell Vector:
[18.07517141105, 0.0, 18.07517141105, 0.0, 0.0, 18.07517141105]
Unrelaxed Cell Energy:
-1770.0265257
Energy of Unrelaxed Cell With Vacancy:
-1770.0265257
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:54:18 -1765.169871 0.1522
FIRE: 1 22:54:18 -1765.172798 0.1425
FIRE: 2 22:54:18 -1765.177954 0.1238
FIRE: 3 22:54:18 -1765.184150 0.0974
FIRE: 4 22:54:18 -1765.190035 0.0654
FIRE: 5 22:54:18 -1765.194501 0.0307
FIRE: 6 22:54:18 -1765.197068 0.0294
FIRE: 7 22:54:18 -1765.198008 0.0281
FIRE: 8 22:54:18 -1765.198096 0.0274
FIRE: 9 22:54:18 -1765.198266 0.0259
FIRE: 10 22:54:18 -1765.198504 0.0236
FIRE: 11 22:54:18 -1765.198793 0.0208
FIRE: 12 22:54:18 -1765.199114 0.0179
FIRE: 13 22:54:18 -1765.199443 0.0156
FIRE: 14 22:54:18 -1765.199762 0.0131
FIRE: 15 22:54:18 -1765.200080 0.0102
FIRE: 16 22:54:18 -1765.200373 0.0093
FIRE: 17 22:54:18 -1765.200620 0.0088
FIRE: 18 22:54:18 -1765.200813 0.0122
FIRE: 19 22:54:18 -1765.200971 0.0161
FIRE: 20 22:54:18 -1765.201128 0.0182
FIRE: 21 22:54:18 -1765.201311 0.0177
FIRE: 22 22:54:18 -1765.201517 0.0144
FIRE: 23 22:54:18 -1765.201698 0.0083
FIRE: 24 22:54:18 -1765.201779 0.0041
FIRE: 25 22:54:18 -1765.201786 0.0039
FIRE: 26 22:54:18 -1765.201801 0.0037
FIRE: 27 22:54:18 -1765.201820 0.0034
FIRE: 28 22:54:18 -1765.201841 0.0030
FIRE: 29 22:54:18 -1765.201863 0.0025
FIRE: 30 22:54:18 -1765.201883 0.0020
FIRE: 31 22:54:18 -1765.201900 0.0015
FIRE: 32 22:54:18 -1765.201913 0.0013
FIRE: 33 22:54:19 -1765.201922 0.0016
FIRE: 34 22:54:19 -1765.201926 0.0017
FIRE: 35 22:54:19 -1765.201927 0.0015
FIRE: 36 22:54:19 -1765.201928 0.0015
FIRE: 37 22:54:19 -1765.201929 0.0014
FIRE: 38 22:54:19 -1765.201930 0.0013
FIRE: 39 22:54:19 -1765.201931 0.0012
FIRE: 40 22:54:19 -1765.201933 0.0010
FIRE: 41 22:54:19 -1765.201935 0.0008
Relaxation Completed. Steps: 41
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.283824
Iterations: 322
Function evaluations: 607
Current VFE: 1.28382358649
Energy of Supercell: -1770.0265257
Unrelaxed Cell Volume: 5905.37217633
Current Relaxed Cell Volume: 5902.25533578
Current Relaxation Volume: 3.11684054997
Current Cell:
[[1.80719910e+01 0.00000000e+00 0.00000000e+00]
[5.21299948e-05 1.80719903e+01 0.00000000e+00]
[3.91237305e-05 6.23207274e-05 1.80719913e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:54:36 -1765.202649 0.0009
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.283824
Iterations: 299
Function evaluations: 561
Step Time Energy fmax
FIRE: 0 22:54:52 -1765.202649 0.0009
FIRE: 1 22:54:52 -1765.202650 0.0008
FIRE: 2 22:54:52 -1765.202651 0.0006
FIRE: 3 22:54:52 -1765.202652 0.0005
FIRE: 4 22:54:52 -1765.202653 0.0003
FIRE: 5 22:54:52 -1765.202654 0.0003
FIRE: 6 22:54:52 -1765.202654 0.0004
FIRE: 7 22:54:52 -1765.202654 0.0004
FIRE: 8 22:54:52 -1765.202654 0.0004
FIRE: 9 22:54:52 -1765.202654 0.0004
FIRE: 10 22:54:52 -1765.202654 0.0003
FIRE: 11 22:54:52 -1765.202654 0.0003
FIRE: 12 22:54:52 -1765.202654 0.0002
FIRE: 13 22:54:52 -1765.202654 0.0002
FIRE: 14 22:54:52 -1765.202654 0.0001
FIRE: 15 22:54:52 -1765.202654 0.0001
FIRE: 16 22:54:52 -1765.202654 0.0001
FIRE: 17 22:54:52 -1765.202655 0.0002
FIRE: 18 22:54:52 -1765.202655 0.0002
FIRE: 19 22:54:52 -1765.202655 0.0002
Optimization terminated successfully.
Current function value: 1.283818
Iterations: 314
Function evaluations: 612
---------------
Calculation Completed.
Number Of Atoms in Supercell: 500
Vacancy Formation Energy (relaxed): 1.28381784744
Vacancy Formation Energy (unrelaxed): 1.31660161482
Unrelaxed Cell Volume: 5905.37217633
Relaxed Cell Volume: 5902.25533578
Relaxation Volume: 3.11684054997
Relaxed Cell Vector:
[18.07199023831695, 3.6721468775007986e-06, 18.071990354111378, -1.4509080817992683e-06, -8.660214819946056e-07, 18.071991981987438]
Unrelaxed Cell Vector:
[18.07517141105, 0.0, 18.07517141105, 0.0, 0.0, 18.07517141105]
Relaxed Cell:
[[ 1.80719902e+01 0.00000000e+00 0.00000000e+00]
[ 3.67214688e-06 1.80719904e+01 0.00000000e+00]
[-1.45090808e-06 -8.66021482e-07 1.80719920e+01]]
Unrelaxed Cell:
[[18.07517141 0. 0. ]
[ 0. 18.07517141 0. ]
[ 0. 0. 18.07517141]]
Supercell Size:
6
Unrelaxed Cell:
[[21.69020569 0. 0. ]
[ 0. 21.69020569 0. ]
[ 0. 0. 21.69020569]]
Unrelaxed Cell Vector:
[21.690205693259998, 0.0, 21.690205693259998, 0.0, 0.0, 21.690205693259998]
Unrelaxed Cell Energy:
-3058.60583641
Energy of Unrelaxed Cell With Vacancy:
-3058.60583641
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:55:11 -3053.749182 0.1522
FIRE: 1 22:55:11 -3053.752108 0.1425
FIRE: 2 22:55:11 -3053.757265 0.1238
FIRE: 3 22:55:11 -3053.763460 0.0974
FIRE: 4 22:55:11 -3053.769346 0.0654
FIRE: 5 22:55:11 -3053.773812 0.0307
FIRE: 6 22:55:11 -3053.776378 0.0294
FIRE: 7 22:55:11 -3053.777319 0.0281
FIRE: 8 22:55:11 -3053.777407 0.0274
FIRE: 9 22:55:11 -3053.777577 0.0259
FIRE: 10 22:55:11 -3053.777815 0.0236
FIRE: 11 22:55:11 -3053.778104 0.0208
FIRE: 12 22:55:11 -3053.778425 0.0179
FIRE: 13 22:55:11 -3053.778754 0.0156
FIRE: 14 22:55:11 -3053.779073 0.0132
FIRE: 15 22:55:11 -3053.779392 0.0102
FIRE: 16 22:55:11 -3053.779686 0.0093
FIRE: 17 22:55:11 -3053.779933 0.0088
FIRE: 18 22:55:11 -3053.780128 0.0122
FIRE: 19 22:55:11 -3053.780290 0.0161
FIRE: 20 22:55:11 -3053.780453 0.0182
FIRE: 21 22:55:11 -3053.780646 0.0177
FIRE: 22 22:55:12 -3053.780869 0.0145
FIRE: 23 22:55:12 -3053.781078 0.0084
FIRE: 24 22:55:12 -3053.781203 0.0040
FIRE: 25 22:55:12 -3053.781210 0.0076
FIRE: 26 22:55:12 -3053.781223 0.0073
FIRE: 27 22:55:12 -3053.781248 0.0066
FIRE: 28 22:55:12 -3053.781280 0.0057
FIRE: 29 22:55:12 -3053.781315 0.0045
FIRE: 30 22:55:12 -3053.781348 0.0032
FIRE: 31 22:55:12 -3053.781376 0.0018
FIRE: 32 22:55:12 -3053.781398 0.0020
FIRE: 33 22:55:12 -3053.781416 0.0025
FIRE: 34 22:55:12 -3053.781431 0.0028
FIRE: 35 22:55:12 -3053.781445 0.0027
FIRE: 36 22:55:12 -3053.781459 0.0021
FIRE: 37 22:55:12 -3053.781468 0.0014
FIRE: 38 22:55:12 -3053.781467 0.0009
Relaxation Completed. Steps: 38
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.283904
Iterations: 215
Function evaluations: 444
Current VFE: 1.2839042953
Energy of Supercell: -3058.60583641
Unrelaxed Cell Volume: 10204.4831207
Current Relaxed Cell Volume: 10201.3752731
Current Relaxation Volume: 3.10784761272
Current Cell:
[[2.16880055e+01 0.00000000e+00 0.00000000e+00]
[4.37267555e-05 2.16880040e+01 0.00000000e+00]
[4.73468655e-05 3.49830245e-05 2.16880010e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:55:29 -3053.781879 0.0009
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.283904
Iterations: 231
Function evaluations: 455
Step Time Energy fmax
FIRE: 0 22:55:45 -3053.781879 0.0009
FIRE: 1 22:55:45 -3053.781880 0.0009
FIRE: 2 22:55:45 -3053.781883 0.0008
FIRE: 3 22:55:45 -3053.781886 0.0007
FIRE: 4 22:55:45 -3053.781889 0.0006
FIRE: 5 22:55:45 -3053.781891 0.0005
FIRE: 6 22:55:45 -3053.781893 0.0004
FIRE: 7 22:55:45 -3053.781895 0.0004
FIRE: 8 22:55:45 -3053.781896 0.0003
FIRE: 9 22:55:45 -3053.781896 0.0002
FIRE: 10 22:55:45 -3053.781896 0.0002
FIRE: 11 22:55:45 -3053.781896 0.0002
FIRE: 12 22:55:45 -3053.781896 0.0002
FIRE: 13 22:55:45 -3053.781897 0.0002
FIRE: 14 22:55:45 -3053.781897 0.0002
FIRE: 15 22:55:45 -3053.781897 0.0002
FIRE: 16 22:55:45 -3053.781897 0.0001
FIRE: 17 22:55:45 -3053.781897 0.0001
FIRE: 18 22:55:45 -3053.781897 0.0001
FIRE: 19 22:55:45 -3053.781897 0.0001
Optimization terminated successfully.
Current function value: 1.283886
Iterations: 357
Function evaluations: 697
---------------
Calculation Completed.
Number Of Atoms in Supercell: 864
Vacancy Formation Energy (relaxed): 1.28388593162
Vacancy Formation Energy (unrelaxed): 1.31660161478
Unrelaxed Cell Volume: 10204.4831207
Relaxed Cell Volume: 10201.3752731
Relaxation Volume: 3.10784761272
Relaxed Cell Vector:
[21.68799675220567, -2.2723225182450055e-06, 21.68799530420265, 1.0407380151732826e-06, 6.762656645633094e-08, 21.688000493812822]
Unrelaxed Cell Vector:
[21.690205693259998, 0.0, 21.690205693259998, 0.0, 0.0, 21.690205693259998]
Relaxed Cell:
[[ 2.16879968e+01 0.00000000e+00 0.00000000e+00]
[-2.27232252e-06 2.16879953e+01 0.00000000e+00]
[ 1.04073802e-06 6.76265665e-08 2.16880005e+01]]
Unrelaxed Cell:
[[21.69020569 0. 0. ]
[ 0. 21.69020569 0. ]
[ 0. 0. 21.69020569]]
[Calculation Results Summary]
Sizes: [4, 5, 6]
Unrelaxed Formation Energy By Size:
[1.3166016148156814, 1.3166016148229573, 1.3166016147806658]
Formation Energy By Size:
[1.2836834747441799, 1.2838178474389679, 1.283885931621171]
Relaxation Volume By Size:
[3.118823825851905, 3.116840549967492, 3.107847612720434]
[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: [1.31660161 1.31660161]
Fitting Results: (array([ 1.31660161e+00, -9.54204394e-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: [1.28368347 1.28381785]
Fitting Results: (array([ 1.28395883, -0.01762265]), 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: [3.11882383 3.11684055]
Fitting Results: (array([3.11475974, 0.26010176]), 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: [1.31660161 1.31660161]
Fitting Results: (array([1.31660161e+00, 1.25480858e-08]), 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: [1.28381785 1.28388593]
Fitting Results: (array([ 1.28397945, -0.0202008 ]), 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: [3.11684055 3.10784761]
Fitting Results: (array([3.09549468, 2.66823413]), 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: [1.31660161 1.31660161 1.31660161]
Fitting Results: (array([1.31660161e+00, 2.47934815e-09]), array([6.32392274e-22]), 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: [1.28368347 1.28381785 1.28388593]
Fitting Results: (array([ 1.2839679 , -0.01827827]), array([2.30562911e-11]), 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: [3.11882383 3.11684055 3.10784761]
Fitting Results: (array([3.10628675, 0.87248485]), array([2.01155933e-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: [1.31660161 1.31660161 1.31660161]
Fitting Results: (array([ 1.31660161e+00, 7.11082352e-08, -2.38255386e-07]), 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: [1.28368347 1.28381785 1.28388593]
Fitting Results: (array([ 1.28399612, -0.0313824 , 0.04549296]), 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: [3.11882383 3.11684055 3.10784761]
Fitting Results: (array([ 3.07992953, 13.11244776, -42.49285129]), 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: [1.31660161 1.31660161 1.31660161]
Fitting Results: (array([ 1.31660161e+00, 3.87020460e-08, -4.60549136e-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: [1.28368347 1.28381785 1.28388593]
Fitting Results: (array([ 1.28399126, -0.0251947 , 0.08793817]), 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: [3.11882383 3.11684055 3.10784761]
Fitting Results: (array([ 3.08446258, 7.33280349, -82.13894446]), 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: [1.31660161 1.31660161 1.31660161]
Fitting Results: (array([ 1.31660161e+00, 2.80571773e-08, -1.22799712e-06]), 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: [1.28368347 1.28381785 1.28388593]
Fitting Results: (array([ 1.28398814, -0.02316215, 0.23447621]), 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: [3.11882383 3.11684055 3.10784761]
Fitting Results: (array([ 3.08738307, 5.43429102, -219.01330213]), 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:
[list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])]
Unrelaxed Formation Energy Fits By Size:
[list([1.3166016148305903, 1.3166016147225728]) list([1.316601614783083])
list([1.3166016146353003]) list([1.316601614660717])
list([1.3166016146770914])]
Formation Energy Fits By Size:
[list([1.2839588286269412, 1.283979453849472]) list([1.2839678998269972])
list([1.28399611793655]) list([1.283991264836729])
list([1.2839881381536953])]
Relaxation Volume Fits By Size:
[list([3.1147597359248267, 3.0954946769415086]) list([3.1062867507794403])
list([3.079929529948362]) list([3.084462584278562])
list([3.087383073159057])]
[Final Results]
[
{
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"instance-id" 1
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"source-unit" "eV"
"source-std-uncert-value" 1.8363681647522766e-05
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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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}
"host-b" {
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}
"host-c" {
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}
"host-alpha" {
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"source-unit" "degree"
}
"host-beta" {
"source-value" 90.0
"source-unit" "degree"
}
"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" {
"source-value" [
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]
}
"host-wyckoff-species" {
"source-value" [
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}
"reservoir-cohesive-potential-energy" {
"source-value" 3.5400530514039943
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}
"reservoir-short-name" {
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"reservoir-cauchy-stress" {
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"reservoir-a" {
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"reservoir-c" {
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"reservoir-alpha" {
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"reservoir-beta" {
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"reservoir-gamma" {
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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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{
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"instance-id" 2
"relaxed-formation-potential-energy" {
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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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"host-c" {
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"host-alpha" {
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"host-gamma" {
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"host-space-group" {
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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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"reservoir-short-name" {
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"reservoir-a" {
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"reservoir-alpha" {
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"reservoir-beta" {
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"reservoir-gamma" {
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"reservoir-space-group" {
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"reservoir-wyckoff-species" {
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{
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"instance-id" 3
"relaxation-volume" {
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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-alpha" {
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"source-unit" "degree"
}
"host-beta" {
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"source-unit" "degree"
}
"host-gamma" {
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"source-unit" "degree"
}
"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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}
]