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: Al fcc EAM_Dynamo_Sturgeon_Laird_Al__MO_120808805541_004 [4.05001024902]
CELL_SIZE_MIN: 4
CELL_SIZE_MAX: 6
Smallest System Size: 256
Largest System Size: 864

[Calculation]

Supercell Size:
4
Unrelaxed Cell:
[[16.200041  0.        0.      ]
 [ 0.       16.200041  0.      ]
 [ 0.        0.       16.200041]]
Unrelaxed Cell Vector:
[16.20004099608, 0.0, 16.20004099608, 0.0, 0.0, 16.20004099608]
Unrelaxed Cell Energy:
-867.840494803
Energy of Unrelaxed Cell With Vacancy:
-867.840494803
==========
Loop: 0
Position Relaxation...
      Step     Time          Energy         fmax
FIRE:    0 10:48:36     -863.550301        0.0796
FIRE:    1 10:48:36     -863.551114        0.0766
FIRE:    2 10:48:36     -863.552624        0.0706
FIRE:    3 10:48:36     -863.554621        0.0620
FIRE:    4 10:48:36     -863.556833        0.0511
FIRE:    5 10:48:36     -863.558978        0.0385
FIRE:    6 10:48:36     -863.560808        0.0249
FIRE:    7 10:48:36     -863.562159        0.0154
FIRE:    8 10:48:36     -863.563044        0.0140
FIRE:    9 10:48:36     -863.563400        0.0152
FIRE:   10 10:48:36     -863.563430        0.0148
FIRE:   11 10:48:36     -863.563489        0.0142
FIRE:   12 10:48:36     -863.563571        0.0132
FIRE:   13 10:48:36     -863.563673        0.0119
FIRE:   14 10:48:36     -863.563787        0.0103
FIRE:   15 10:48:36     -863.563908        0.0085
FIRE:   16 10:48:36     -863.564027        0.0065
FIRE:   17 10:48:36     -863.564150        0.0051
FIRE:   18 10:48:36     -863.564267        0.0048
FIRE:   19 10:48:36     -863.564368        0.0044
FIRE:   20 10:48:36     -863.564443        0.0043
FIRE:   21 10:48:36     -863.564492        0.0067
FIRE:   22 10:48:36     -863.564522        0.0084
FIRE:   23 10:48:36     -863.564544        0.0089
FIRE:   24 10:48:36     -863.564568        0.0081
FIRE:   25 10:48:36     -863.564590        0.0060
FIRE:   26 10:48:36     -863.564595        0.0058
FIRE:   27 10:48:36     -863.564603        0.0056
FIRE:   28 10:48:36     -863.564615        0.0051
FIRE:   29 10:48:36     -863.564629        0.0046
FIRE:   30 10:48:36     -863.564643        0.0039
FIRE:   31 10:48:36     -863.564658        0.0032
FIRE:   32 10:48:36     -863.564671        0.0024
FIRE:   33 10:48:36     -863.564682        0.0014
FIRE:   34 10:48:36     -863.564689        0.0007
Relaxation Completed. Steps: 34
Cell Size Relaxation...
Optimization terminated successfully.
         Current function value: 0.885186
         Iterations: 362
         Function evaluations: 669
Current VFE: 0.885186023997
Energy of Supercell: -867.840494803
Unrelaxed Cell Volume: 4251.56027712
Current Relaxed Cell Volume: 4248.24451688
Current Relaxation Volume: 3.31576023301
Current Cell:
[[1.61958294e+01 0.00000000e+00 0.00000000e+00]
 [1.68882802e-05 1.61958306e+01 0.00000000e+00]
 [1.01981068e-05 3.42840602e-05 1.61958255e+01]]
==========
Loop: 1
Position Relaxation...
      Step     Time          Energy         fmax
FIRE:    0 10:48:43     -863.565307        0.0012
FIRE:    1 10:48:43     -863.565307        0.0012
FIRE:    2 10:48:43     -863.565308        0.0010
FIRE:    3 10:48:43     -863.565309        0.0009
Relaxation Completed. Steps: 3
Cell Size Relaxation...
Optimization terminated successfully.
         Current function value: 0.885184
         Iterations: 222
         Function evaluations: 447
Current VFE: 0.885183986687
Energy of Supercell: -867.840494803
Unrelaxed Cell Volume: 4251.56027712
Current Relaxed Cell Volume: 4248.24196656
Current Relaxation Volume: 3.31831055344
Current Cell:
[[1.61958269e+01 0.00000000e+00 0.00000000e+00]
 [1.56700263e-05 1.61958235e+01 0.00000000e+00]
 [1.00457346e-05 1.37849862e-06 1.61958253e+01]]
==========
Loop: 2
Position Relaxation...
      Step     Time          Energy         fmax
FIRE:    0 10:48:47     -863.565309        0.0009
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
         Current function value: 0.885184
         Iterations: 197
         Function evaluations: 410
      Step     Time          Energy         fmax
FIRE:    0 10:48:52     -863.565309        0.0009
FIRE:    1 10:48:52     -863.565309        0.0008
FIRE:    2 10:48:52     -863.565310        0.0008
FIRE:    3 10:48:52     -863.565310        0.0007
FIRE:    4 10:48:52     -863.565311        0.0005
FIRE:    5 10:48:52     -863.565311        0.0003
FIRE:    6 10:48:52     -863.565312        0.0002
FIRE:    7 10:48:52     -863.565312        0.0001
FIRE:    8 10:48:52     -863.565312        0.0002
FIRE:    9 10:48:52     -863.565312        0.0003
FIRE:   10 10:48:52     -863.565312        0.0003
FIRE:   11 10:48:52     -863.565312        0.0003
FIRE:   12 10:48:52     -863.565312        0.0003
FIRE:   13 10:48:52     -863.565312        0.0003
FIRE:   14 10:48:52     -863.565313        0.0002
FIRE:   15 10:48:52     -863.565313        0.0002
FIRE:   16 10:48:52     -863.565313        0.0002
FIRE:   17 10:48:52     -863.565313        0.0002
FIRE:   18 10:48:52     -863.565313        0.0001
FIRE:   19 10:48:52     -863.565313        0.0001
Optimization terminated successfully.
         Current function value: 0.885180
         Iterations: 193
         Function evaluations: 440
---------------
Calculation Completed.
Number Of Atoms in Supercell: 256
Vacancy Formation Energy (relaxed): 0.885180215115
Vacancy Formation Energy (unrelaxed): 0.900191736323
Unrelaxed Cell Volume: 4251.56027712
Relaxed Cell Volume: 4248.24196656
Relaxation Volume: 3.31831055344
Relaxed Cell Vector:
[16.195818307977675, 1.5540860919954477e-05, 16.19581894015281, 1.0056901577406112e-05, 1.4191706030497552e-06, 16.195818606448007]
Unrelaxed Cell Vector:
[16.20004099608, 0.0, 16.20004099608, 0.0, 0.0, 16.20004099608]
Relaxed Cell:
[[1.61958183e+01 0.00000000e+00 0.00000000e+00]
 [1.55408609e-05 1.61958189e+01 0.00000000e+00]
 [1.00569016e-05 1.41917060e-06 1.61958186e+01]]
Unrelaxed Cell:
[[16.200041  0.        0.      ]
 [ 0.       16.200041  0.      ]
 [ 0.        0.       16.200041]]

Supercell Size:
5
Unrelaxed Cell:
[[20.25005125  0.          0.        ]
 [ 0.         20.25005125  0.        ]
 [ 0.          0.         20.25005125]]
Unrelaxed Cell Vector:
[20.250051245099996, 0.0, 20.250051245099996, 0.0, 0.0, 20.250051245099996]
Unrelaxed Cell Energy:
-1695.00096641
Energy of Unrelaxed Cell With Vacancy:
-1695.00096641
==========
Loop: 0
Position Relaxation...
      Step     Time          Energy         fmax
FIRE:    0 10:48:56    -1690.710773        0.0796
FIRE:    1 10:48:56    -1690.711586        0.0766
FIRE:    2 10:48:56    -1690.713096        0.0706
FIRE:    3 10:48:56    -1690.715093        0.0620
FIRE:    4 10:48:56    -1690.717305        0.0511
FIRE:    5 10:48:56    -1690.719450        0.0385
FIRE:    6 10:48:56    -1690.721279        0.0249
FIRE:    7 10:48:56    -1690.722631        0.0154
FIRE:    8 10:48:56    -1690.723517        0.0140
FIRE:    9 10:48:56    -1690.723875        0.0152
FIRE:   10 10:48:56    -1690.723905        0.0148
FIRE:   11 10:48:56    -1690.723964        0.0142
FIRE:   12 10:48:56    -1690.724047        0.0132
FIRE:   13 10:48:56    -1690.724150        0.0119
FIRE:   14 10:48:56    -1690.724265        0.0103
FIRE:   15 10:48:56    -1690.724387        0.0085
FIRE:   16 10:48:56    -1690.724509        0.0065
FIRE:   17 10:48:56    -1690.724635        0.0052
FIRE:   18 10:48:56    -1690.724758        0.0049
FIRE:   19 10:48:56    -1690.724867        0.0045
FIRE:   20 10:48:56    -1690.724955        0.0042
FIRE:   21 10:48:56    -1690.725024        0.0067
FIRE:   22 10:48:56    -1690.725081        0.0084
FIRE:   23 10:48:56    -1690.725140        0.0091
FIRE:   24 10:48:56    -1690.725208        0.0084
FIRE:   25 10:48:56    -1690.725281        0.0063
FIRE:   26 10:48:56    -1690.725335        0.0029
FIRE:   27 10:48:56    -1690.725344        0.0022
FIRE:   28 10:48:56    -1690.725348        0.0021
FIRE:   29 10:48:56    -1690.725353        0.0020
FIRE:   30 10:48:56    -1690.725361        0.0018
FIRE:   31 10:48:56    -1690.725370        0.0016
FIRE:   32 10:48:56    -1690.725379        0.0014
FIRE:   33 10:48:56    -1690.725387        0.0011
FIRE:   34 10:48:56    -1690.725393        0.0008
Relaxation Completed. Steps: 34
Cell Size Relaxation...
Optimization terminated successfully.
         Current function value: 0.885253
         Iterations: 383
         Function evaluations: 693
Current VFE: 0.885253405932
Energy of Supercell: -1695.00096641
Unrelaxed Cell Volume: 8303.82866624
Current Relaxed Cell Volume: 8300.50744699
Current Relaxation Volume: 3.32121925394
Current Cell:
[[ 2.02473518e+01  0.00000000e+00  0.00000000e+00]
 [ 2.88393870e-05  2.02473514e+01  0.00000000e+00]
 [ 2.26980507e-05 -4.04525766e-06  2.02473502e+01]]
==========
Loop: 1
Position Relaxation...
      Step     Time          Energy         fmax
FIRE:    0 10:49:09    -1690.725711        0.0008
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
         Current function value: 0.885253
         Iterations: 215
         Function evaluations: 429
      Step     Time          Energy         fmax
FIRE:    0 10:49:17    -1690.725711        0.0008
FIRE:    1 10:49:17    -1690.725712        0.0008
FIRE:    2 10:49:17    -1690.725713        0.0008
FIRE:    3 10:49:17    -1690.725715        0.0007
FIRE:    4 10:49:17    -1690.725717        0.0007
FIRE:    5 10:49:17    -1690.725719        0.0006
FIRE:    6 10:49:17    -1690.725721        0.0005
FIRE:    7 10:49:17    -1690.725723        0.0004
FIRE:    8 10:49:17    -1690.725724        0.0004
FIRE:    9 10:49:17    -1690.725726        0.0005
FIRE:   10 10:49:17    -1690.725726        0.0005
FIRE:   11 10:49:17    -1690.725727        0.0003
FIRE:   12 10:49:17    -1690.725727        0.0003
FIRE:   13 10:49:17    -1690.725727        0.0003
FIRE:   14 10:49:17    -1690.725727        0.0003
FIRE:   15 10:49:17    -1690.725727        0.0003
FIRE:   16 10:49:17    -1690.725727        0.0002
FIRE:   17 10:49:17    -1690.725727        0.0002
FIRE:   18 10:49:17    -1690.725727        0.0002
FIRE:   19 10:49:17    -1690.725727        0.0001
Optimization terminated successfully.
         Current function value: 0.885237
         Iterations: 247
         Function evaluations: 532
---------------
Calculation Completed.
Number Of Atoms in Supercell: 500
Vacancy Formation Energy (relaxed): 0.885237042707
Vacancy Formation Energy (unrelaxed): 0.900191736319
Unrelaxed Cell Volume: 8303.82866624
Relaxed Cell Volume: 8300.50744699
Relaxation Volume: 3.32121925394
Relaxed Cell Vector:
[20.2473516622818, -7.47491751833481e-07, 20.24734964256625, 2.06113727924141e-06, -8.888437435259322e-06, 20.24735213104062]
Unrelaxed Cell Vector:
[20.250051245099996, 0.0, 20.250051245099996, 0.0, 0.0, 20.250051245099996]
Relaxed Cell:
[[ 2.02473517e+01  0.00000000e+00  0.00000000e+00]
 [-7.47491752e-07  2.02473496e+01  0.00000000e+00]
 [ 2.06113728e-06 -8.88843744e-06  2.02473521e+01]]
Unrelaxed Cell:
[[20.25005125  0.          0.        ]
 [ 0.         20.25005125  0.        ]
 [ 0.          0.         20.25005125]]

Supercell Size:
6
Unrelaxed Cell:
[[24.30006149  0.          0.        ]
 [ 0.         24.30006149  0.        ]
 [ 0.          0.         24.30006149]]
Unrelaxed Cell Vector:
[24.300061494119998, 0.0, 24.300061494119998, 0.0, 0.0, 24.300061494119998]
Unrelaxed Cell Energy:
-2928.96166996
Energy of Unrelaxed Cell With Vacancy:
-2928.96166996
==========
Loop: 0
Position Relaxation...
      Step     Time          Energy         fmax
FIRE:    0 10:49:26    -2924.671476        0.0796
FIRE:    1 10:49:26    -2924.672289        0.0766
FIRE:    2 10:49:26    -2924.673800        0.0706
FIRE:    3 10:49:26    -2924.675796        0.0620
FIRE:    4 10:49:26    -2924.678009        0.0511
FIRE:    5 10:49:26    -2924.680153        0.0385
FIRE:    6 10:49:26    -2924.681983        0.0249
FIRE:    7 10:49:26    -2924.683335        0.0154
FIRE:    8 10:49:26    -2924.684220        0.0140
FIRE:    9 10:49:26    -2924.684578        0.0152
FIRE:   10 10:49:26    -2924.684609        0.0148
FIRE:   11 10:49:26    -2924.684667        0.0142
FIRE:   12 10:49:26    -2924.684751        0.0132
FIRE:   13 10:49:26    -2924.684853        0.0119
FIRE:   14 10:49:26    -2924.684969        0.0103
FIRE:   15 10:49:26    -2924.685091        0.0085
FIRE:   16 10:49:26    -2924.685213        0.0065
FIRE:   17 10:49:26    -2924.685339        0.0052
FIRE:   18 10:49:26    -2924.685462        0.0049
FIRE:   19 10:49:26    -2924.685572        0.0045
FIRE:   20 10:49:26    -2924.685661        0.0042
FIRE:   21 10:49:26    -2924.685730        0.0067
FIRE:   22 10:49:26    -2924.685790        0.0084
FIRE:   23 10:49:26    -2924.685854        0.0091
FIRE:   24 10:49:26    -2924.685930        0.0084
FIRE:   25 10:49:26    -2924.686015        0.0063
FIRE:   26 10:49:26    -2924.686087        0.0030
FIRE:   27 10:49:26    -2924.686122        0.0022
FIRE:   28 10:49:26    -2924.686125        0.0021
FIRE:   29 10:49:26    -2924.686132        0.0020
FIRE:   30 10:49:26    -2924.686141        0.0018
FIRE:   31 10:49:26    -2924.686152        0.0015
FIRE:   32 10:49:26    -2924.686162        0.0012
FIRE:   33 10:49:26    -2924.686172        0.0009
Relaxation Completed. Steps: 33
Cell Size Relaxation...
Optimization terminated successfully.
         Current function value: 0.885312
         Iterations: 284
         Function evaluations: 543
Current VFE: 0.885311841129
Energy of Supercell: -2928.96166996
Unrelaxed Cell Volume: 14349.0159353
Current Relaxed Cell Volume: 14345.6996335
Current Relaxation Volume: 3.3163017404
Current Cell:
[[ 2.42981889e+01  0.00000000e+00  0.00000000e+00]
 [-7.62238837e-06  2.42981872e+01  0.00000000e+00]
 [ 4.83050018e-06  1.50329942e-05  2.42981918e+01]]
==========
Loop: 1
Position Relaxation...
      Step     Time          Energy         fmax
FIRE:    0 10:49:38    -2924.686356        0.0009
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
         Current function value: 0.885312
         Iterations: 105
         Function evaluations: 277
      Step     Time          Energy         fmax
FIRE:    0 10:49:44    -2924.686356        0.0009
FIRE:    1 10:49:44    -2924.686358        0.0009
FIRE:    2 10:49:44    -2924.686360        0.0008
FIRE:    3 10:49:44    -2924.686364        0.0007
FIRE:    4 10:49:44    -2924.686368        0.0006
FIRE:    5 10:49:44    -2924.686373        0.0005
FIRE:    6 10:49:44    -2924.686378        0.0005
FIRE:    7 10:49:44    -2924.686382        0.0004
FIRE:    8 10:49:44    -2924.686387        0.0004
FIRE:    9 10:49:44    -2924.686391        0.0003
FIRE:   10 10:49:44    -2924.686394        0.0003
FIRE:   11 10:49:44    -2924.686396        0.0003
FIRE:   12 10:49:44    -2924.686397        0.0004
FIRE:   13 10:49:44    -2924.686397        0.0004
FIRE:   14 10:49:44    -2924.686397        0.0003
FIRE:   15 10:49:44    -2924.686397        0.0003
FIRE:   16 10:49:44    -2924.686397        0.0003
FIRE:   17 10:49:44    -2924.686398        0.0003
FIRE:   18 10:49:45    -2924.686398        0.0003
FIRE:   19 10:49:45    -2924.686398        0.0002
Optimization terminated successfully.
         Current function value: 0.885269
         Iterations: 158
         Function evaluations: 393
---------------
Calculation Completed.
Number Of Atoms in Supercell: 864
Vacancy Formation Energy (relaxed): 0.885269336659
Vacancy Formation Energy (unrelaxed): 0.900191736322
Unrelaxed Cell Volume: 14349.0159353
Relaxed Cell Volume: 14345.6996335
Relaxation Volume: 3.3163017404
Relaxed Cell Vector:
[24.298188789552086, -7.647878088420292e-06, 24.29818752916926, 4.828123883490575e-06, 1.5038872323686052e-05, 24.29819171797934]
Unrelaxed Cell Vector:
[24.300061494119998, 0.0, 24.300061494119998, 0.0, 0.0, 24.300061494119998]
Relaxed Cell:
[[ 2.42981888e+01  0.00000000e+00  0.00000000e+00]
 [-7.64787809e-06  2.42981875e+01  0.00000000e+00]
 [ 4.82812388e-06  1.50388723e-05  2.42981917e+01]]
Unrelaxed Cell:
[[24.30006149  0.          0.        ]
 [ 0.         24.30006149  0.        ]
 [ 0.          0.         24.30006149]]

[Calculation Results Summary]
Sizes: [4, 5, 6]
Unrelaxed Formation Energy By Size:
[0.9001917363227676, 0.9001917363189023, 0.9001917363216307]
Formation Energy By Size:
[0.885180215115497, 0.8852370427073311, 0.8852693366593485]
Relaxation Volume By Size:
[3.3183105534362767, 3.321219253935851, 3.3163017403967388]

[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: [0.90019174 0.90019174]
Fitting Results: (array([9.00191736e-01, 5.06939095e-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: [0.88518022 0.88523704]
Fitting Results: (array([ 0.88529667, -0.0074528 ]), 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: [3.31831055 3.32121925]
Fitting Results: (array([ 3.32427101, -0.38146892]), 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: [0.90019174 0.90019174]
Fitting Results: (array([ 9.00191736e-01, -8.09556926e-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: [0.88523704 0.88526934]
Fitting Results: (array([ 0.8853137 , -0.00958172]), 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: [3.32121925 3.31630174]
Fitting Results: (array([3.30954691, 1.45904248]), 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: [0.90019174 0.90019174 0.90019174]
Fitting Results: (array([9.00191736e-01, 1.72180218e-10]), array([6.01209684e-24]), 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: [0.88518022 0.88523704 0.88526934]
Fitting Results: (array([ 0.88530416, -0.00799418]), array([1.57214313e-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: [3.31831055 3.32121925 3.31630174]
Fitting Results: (array([3.31779519, 0.08656933]), array([1.17503055e-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: [0.90019174 0.90019174 0.90019174]
Fitting Results: (array([ 9.00191736e-01, -6.51936878e-09,  2.32307074e-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: [0.88518022 0.88523704 0.88526934]
Fitting Results: (array([ 0.88532746, -0.01881499,  0.03756605]), 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: [3.31831055 3.32121925 3.31630174]
Fitting Results: (array([  3.29765063,   9.44145011, -32.47685964]), 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: [0.90019174 0.90019174 0.90019174]
Fitting Results: (array([ 9.00191736e-01, -3.35965554e-09,  4.49051011e-08]), 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: [0.88518022 0.88523704 0.88526934]
Fitting Results: (array([ 0.88532345, -0.01370546,  0.0726154 ]), 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: [3.31831055 3.32121925 3.31630174]
Fitting Results: (array([  3.3011152 ,   5.02412601, -62.77797063]), 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: [0.90019174 0.90019174 0.90019174]
Fitting Results: (array([ 9.00191736e-01, -2.32174479e-09,  1.19733879e-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: [0.88518022 0.88523704 0.88526934]
Fitting Results: (array([ 0.88532087, -0.01202707,  0.19361995]), 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: [3.31831055 3.32121925 3.31630174]
Fitting Results: (array([   3.3033473 ,    3.57311199, -167.38966807]), 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([0.9001917363148462, 0.9001917363253789]) list([0.9001917363194785])
 list([0.9001917363338886]) list([0.9001917363314103])
 list([0.9001917363298131])]
Formation Energy Fits By Size:
[list([0.8852966650987629, 0.8853136964835482]) list([0.8853041556893922])
 list([0.8853274569401295]) list([0.8853234494677096])
 list([0.8853208675929312])]
Relaxation Volume Fits By Size:
[list([3.3242710052796642, 3.3095469141067495]) list([3.317795187796029])
 list([3.297650628523332]) list([3.301115196439135])
 list([3.3033472967707826])]

[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" 0.9001917363253789 
            "source-unit" "eV" 
            "source-std-uncert-value" 4.250446954756711e-05
        } 
        "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" [
                "fcc"
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        } 
        "host-a" {
            "source-value" 4.05001024902 
            "source-unit" "angstrom"
        } 
        "host-b" {
            "source-value" 4.05001024902 
            "source-unit" "angstrom"
        } 
        "host-c" {
            "source-value" 4.05001024902 
            "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" [
                "4a"
            ]
        } 
        "host-wyckoff-coordinates" {
            "source-value" [
                [
                    0.0 
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                ]
            ]
        } 
        "host-wyckoff-species" {
            "source-value" [
                "Al"
            ]
        } 
        "reservoir-cohesive-potential-energy" {
            "source-value" 3.3900019328237536 
            "source-unit" "eV"
        } 
        "reservoir-short-name" {
            "source-value" [
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        "reservoir-cauchy-stress" {
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            "source-unit" "GPa"
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        "reservoir-a" {
            "source-value" 4.05001024902 
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        } 
        "reservoir-b" {
            "source-value" 4.05001024902 
            "source-unit" "angstrom"
        } 
        "reservoir-c" {
            "source-value" 4.05001024902 
            "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 
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        } 
        "reservoir-space-group" {
            "source-value" "Fm-3m"
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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" {
            "source-value" [
                "Al"
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    } 
    {
        "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" 0.8853136964835482 
            "source-unit" "eV" 
            "source-std-uncert-value" 4.467639305993589e-05
        } 
        "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" [
                "fcc"
            ]
        } 
        "host-a" {
            "source-value" 4.05001024902 
            "source-unit" "angstrom"
        } 
        "host-b" {
            "source-value" 4.05001024902 
            "source-unit" "angstrom"
        } 
        "host-c" {
            "source-value" 4.05001024902 
            "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" [
                [
                    0.0 
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        } 
        "host-wyckoff-species" {
            "source-value" [
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        } 
        "reservoir-cohesive-potential-energy" {
            "source-value" 3.3900019328237536 
            "source-unit" "eV"
        } 
        "reservoir-short-name" {
            "source-value" [
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        "reservoir-cauchy-stress" {
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                0.0 
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            ] 
            "source-unit" "GPa"
        } 
        "reservoir-a" {
            "source-value" 4.05001024902 
            "source-unit" "angstrom"
        } 
        "reservoir-b" {
            "source-value" 4.05001024902 
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        } 
        "reservoir-c" {
            "source-value" 4.05001024902 
            "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" "Fm-3m"
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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" {
            "source-value" [
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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" {
            "source-value" 3.3095469141067495 
            "source-unit" "angstrom^3" 
            "source-std-uncert-value" 0.011896592553837826
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        "host-cauchy-stress" {
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            ] 
            "source-unit" "GPa"
        } 
        "host-removed-atom" {
            "source-value" 1
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        "host-short-name" {
            "source-value" [
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            ]
        } 
        "host-a" {
            "source-value" 4.05001024902 
            "source-unit" "angstrom"
        } 
        "host-b" {
            "source-value" 4.05001024902 
            "source-unit" "angstrom"
        } 
        "host-c" {
            "source-value" 4.05001024902 
            "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" [
                "4a"
            ]
        } 
        "host-wyckoff-coordinates" {
            "source-value" [
                [
                    0.0 
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                ]
            ]
        } 
        "host-wyckoff-species" {
            "source-value" [
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        }
    }
]