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: Ca fcc IMD_EAM_Schopf_CaCd__MO_145183423516_002 [5.67090641707]
CELL_SIZE_MIN: 4
CELL_SIZE_MAX: 6
Smallest System Size: 256
Largest System Size: 864
[Calculation]
Supercell Size:
4
Unrelaxed Cell:
[[22.68362567 0. 0. ]
[ 0. 22.68362567 0. ]
[ 0. 0. 22.68362567]]
Unrelaxed Cell Vector:
[22.68362566828, 0.0, 22.68362566828, 0.0, 0.0, 22.68362566828]
Unrelaxed Cell Energy:
-368.809971825
Energy of Unrelaxed Cell With Vacancy:
-368.809971825
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:15:38 -366.538035 0.1690
FIRE: 1 22:15:38 -366.542107 0.1628
FIRE: 2 22:15:38 -366.549659 0.1506
FIRE: 3 22:15:38 -366.559590 0.1327
FIRE: 4 22:15:38 -366.570446 0.1097
FIRE: 5 22:15:38 -366.580634 0.0824
FIRE: 6 22:15:38 -366.588673 0.0517
FIRE: 7 22:15:38 -366.593460 0.0293
FIRE: 8 22:15:38 -366.594711 0.0197
FIRE: 9 22:15:38 -366.594743 0.0195
FIRE: 10 22:15:38 -366.594806 0.0191
FIRE: 11 22:15:38 -366.594897 0.0185
FIRE: 12 22:15:38 -366.595011 0.0177
FIRE: 13 22:15:39 -366.595142 0.0168
FIRE: 14 22:15:39 -366.595284 0.0156
FIRE: 15 22:15:39 -366.595430 0.0144
FIRE: 16 22:15:39 -366.595586 0.0128
FIRE: 17 22:15:39 -366.595743 0.0109
FIRE: 18 22:15:39 -366.595883 0.0085
FIRE: 19 22:15:39 -366.595986 0.0058
FIRE: 20 22:15:39 -366.596029 0.0026
FIRE: 21 22:15:39 -366.596003 0.0041
FIRE: 22 22:15:39 -366.596004 0.0041
FIRE: 23 22:15:39 -366.596007 0.0040
FIRE: 24 22:15:39 -366.596010 0.0039
FIRE: 25 22:15:39 -366.596015 0.0037
FIRE: 26 22:15:39 -366.596020 0.0035
FIRE: 27 22:15:39 -366.596025 0.0033
FIRE: 28 22:15:39 -366.596031 0.0030
FIRE: 29 22:15:39 -366.596038 0.0027
FIRE: 30 22:15:39 -366.596045 0.0023
FIRE: 31 22:15:39 -366.596051 0.0018
FIRE: 32 22:15:39 -366.596056 0.0012
FIRE: 33 22:15:39 -366.596059 0.0005
Relaxation Completed. Steps: 33
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.773217
Iterations: 439
Function evaluations: 767
Current VFE: 0.773217010628
Energy of Supercell: -368.809971825
Unrelaxed Cell Volume: 11671.7886663
Current Relaxed Cell Volume: 11670.650961
Current Relaxation Volume: 1.13770536691
Current Cell:
[[ 2.26828884e+01 0.00000000e+00 0.00000000e+00]
[-4.90181650e-07 2.26828886e+01 0.00000000e+00]
[-3.65007649e-08 -5.70576809e-08 2.26828889e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:15:56 -366.596091 0.0005
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.773217
Iterations: 103
Function evaluations: 259
Step Time Energy fmax
FIRE: 0 22:16:03 -366.596091 0.0005
FIRE: 1 22:16:03 -366.596091 0.0005
FIRE: 2 22:16:03 -366.596091 0.0005
FIRE: 3 22:16:03 -366.596091 0.0004
FIRE: 4 22:16:03 -366.596091 0.0003
FIRE: 5 22:16:03 -366.596091 0.0003
FIRE: 6 22:16:03 -366.596091 0.0002
FIRE: 7 22:16:03 -366.596092 0.0001
FIRE: 8 22:16:03 -366.596092 0.0001
FIRE: 9 22:16:03 -366.596092 0.0001
FIRE: 10 22:16:03 -366.596092 0.0001
FIRE: 11 22:16:03 -366.596092 0.0001
FIRE: 12 22:16:03 -366.596092 0.0000
FIRE: 13 22:16:03 -366.596092 0.0000
FIRE: 14 22:16:03 -366.596092 0.0000
FIRE: 15 22:16:03 -366.596092 0.0000
FIRE: 16 22:16:03 -366.596092 0.0000
FIRE: 17 22:16:03 -366.596092 0.0000
FIRE: 18 22:16:03 -366.596092 0.0000
FIRE: 19 22:16:03 -366.596092 0.0000
Optimization terminated successfully.
Current function value: 0.773216
Iterations: 160
Function evaluations: 382
---------------
Calculation Completed.
Number Of Atoms in Supercell: 256
Vacancy Formation Energy (relaxed): 0.773216316153
Vacancy Formation Energy (unrelaxed): 0.831272529322
Unrelaxed Cell Volume: 11671.7886663
Relaxed Cell Volume: 11670.650961
Relaxation Volume: 1.13770536691
Relaxed Cell Vector:
[22.682888384869656, -4.970510960000086e-07, 22.68288863889387, -3.750883790881905e-08, -5.673677371977477e-08, 22.68288837486461]
Unrelaxed Cell Vector:
[22.68362566828, 0.0, 22.68362566828, 0.0, 0.0, 22.68362566828]
Relaxed Cell:
[[ 2.26828884e+01 0.00000000e+00 0.00000000e+00]
[-4.97051096e-07 2.26828886e+01 0.00000000e+00]
[-3.75088379e-08 -5.67367737e-08 2.26828884e+01]]
Unrelaxed Cell:
[[22.68362567 0. 0. ]
[ 0. 22.68362567 0. ]
[ 0. 0. 22.68362567]]
Supercell Size:
5
Unrelaxed Cell:
[[28.35453209 0. 0. ]
[ 0. 28.35453209 0. ]
[ 0. 0. 28.35453209]]
Unrelaxed Cell Vector:
[28.35453208535, 0.0, 28.35453208535, 0.0, 0.0, 28.35453208535]
Unrelaxed Cell Energy:
-720.331976221
Energy of Unrelaxed Cell With Vacancy:
-720.331976221
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:16:13 -718.060040 0.1690
FIRE: 1 22:16:13 -718.064111 0.1628
FIRE: 2 22:16:13 -718.071661 0.1506
FIRE: 3 22:16:13 -718.081584 0.1328
FIRE: 4 22:16:13 -718.092428 0.1098
FIRE: 5 22:16:13 -718.102602 0.0825
FIRE: 6 22:16:13 -718.110636 0.0520
FIRE: 7 22:16:13 -718.115448 0.0284
FIRE: 8 22:16:13 -718.116782 0.0187
FIRE: 9 22:16:13 -718.116818 0.0185
FIRE: 10 22:16:13 -718.116888 0.0181
FIRE: 11 22:16:13 -718.116988 0.0175
FIRE: 12 22:16:13 -718.117114 0.0168
FIRE: 13 22:16:13 -718.117258 0.0158
FIRE: 14 22:16:13 -718.117414 0.0147
FIRE: 15 22:16:13 -718.117574 0.0135
FIRE: 16 22:16:13 -718.117746 0.0119
FIRE: 17 22:16:13 -718.117917 0.0100
FIRE: 18 22:16:13 -718.118070 0.0078
FIRE: 19 22:16:13 -718.118181 0.0051
FIRE: 20 22:16:13 -718.118227 0.0028
FIRE: 21 22:16:13 -718.118200 0.0046
FIRE: 22 22:16:13 -718.118201 0.0046
FIRE: 23 22:16:13 -718.118204 0.0045
FIRE: 24 22:16:13 -718.118208 0.0043
FIRE: 25 22:16:13 -718.118213 0.0041
FIRE: 26 22:16:13 -718.118219 0.0039
FIRE: 27 22:16:13 -718.118226 0.0036
FIRE: 28 22:16:13 -718.118233 0.0033
FIRE: 29 22:16:13 -718.118241 0.0030
FIRE: 30 22:16:13 -718.118249 0.0025
FIRE: 31 22:16:13 -718.118257 0.0020
FIRE: 32 22:16:13 -718.118263 0.0013
FIRE: 33 22:16:13 -718.118267 0.0006
Relaxation Completed. Steps: 33
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.773030
Iterations: 304
Function evaluations: 571
Current VFE: 0.773029999337
Energy of Supercell: -720.331976221
Unrelaxed Cell Volume: 22796.4622389
Current Relaxed Cell Volume: 22795.3428346
Current Relaxation Volume: 1.11940429559
Current Cell:
[[ 2.83540681e+01 0.00000000e+00 0.00000000e+00]
[ 4.86510206e-08 2.83540681e+01 0.00000000e+00]
[ 2.51044029e-09 -3.70133171e-07 2.83540677e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:16:36 -718.118282 0.0006
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.773030
Iterations: 108
Function evaluations: 271
Step Time Energy fmax
FIRE: 0 22:16:49 -718.118282 0.0006
FIRE: 1 22:16:50 -718.118282 0.0006
FIRE: 2 22:16:50 -718.118282 0.0005
FIRE: 3 22:16:50 -718.118283 0.0005
FIRE: 4 22:16:50 -718.118283 0.0004
FIRE: 5 22:16:50 -718.118283 0.0003
FIRE: 6 22:16:50 -718.118283 0.0002
FIRE: 7 22:16:50 -718.118283 0.0001
FIRE: 8 22:16:50 -718.118283 0.0001
FIRE: 9 22:16:50 -718.118283 0.0001
FIRE: 10 22:16:50 -718.118283 0.0001
FIRE: 11 22:16:50 -718.118283 0.0001
FIRE: 12 22:16:50 -718.118283 0.0001
FIRE: 13 22:16:50 -718.118283 0.0001
FIRE: 14 22:16:50 -718.118283 0.0001
FIRE: 15 22:16:50 -718.118283 0.0001
FIRE: 16 22:16:50 -718.118283 0.0001
FIRE: 17 22:16:50 -718.118283 0.0001
FIRE: 18 22:16:50 -718.118283 0.0000
FIRE: 19 22:16:50 -718.118283 0.0000
Optimization terminated successfully.
Current function value: 0.773029
Iterations: 179
Function evaluations: 415
---------------
Calculation Completed.
Number Of Atoms in Supercell: 500
Vacancy Formation Energy (relaxed): 0.773028966329
Vacancy Formation Energy (unrelaxed): 0.83127252932
Unrelaxed Cell Volume: 22796.4622389
Relaxed Cell Volume: 22795.3428346
Relaxation Volume: 1.11940429559
Relaxed Cell Vector:
[28.354068381873546, 4.8270941708163504e-08, 28.354068465038686, 2.600659008773784e-09, -3.84013149778145e-07, 28.354068351911504]
Unrelaxed Cell Vector:
[28.35453208535, 0.0, 28.35453208535, 0.0, 0.0, 28.35453208535]
Relaxed Cell:
[[ 2.83540684e+01 0.00000000e+00 0.00000000e+00]
[ 4.82709417e-08 2.83540685e+01 0.00000000e+00]
[ 2.60065901e-09 -3.84013150e-07 2.83540684e+01]]
Unrelaxed Cell:
[[28.35453209 0. 0. ]
[ 0. 28.35453209 0. ]
[ 0. 0. 28.35453209]]
Supercell Size:
6
Unrelaxed Cell:
[[34.0254385 0. 0. ]
[ 0. 34.0254385 0. ]
[ 0. 0. 34.0254385]]
Unrelaxed Cell Vector:
[34.02543850242, 0.0, 34.02543850242, 0.0, 0.0, 34.02543850242]
Unrelaxed Cell Energy:
-1244.73365491
Energy of Unrelaxed Cell With Vacancy:
-1244.73365491
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:17:10 -1242.461718 0.1690
FIRE: 1 22:17:10 -1242.465790 0.1628
FIRE: 2 22:17:10 -1242.473340 0.1506
FIRE: 3 22:17:10 -1242.483264 0.1328
FIRE: 4 22:17:10 -1242.494109 0.1098
FIRE: 5 22:17:10 -1242.504289 0.0825
FIRE: 6 22:17:10 -1242.512337 0.0520
FIRE: 7 22:17:10 -1242.517176 0.0285
FIRE: 8 22:17:10 -1242.518565 0.0190
FIRE: 9 22:17:10 -1242.518603 0.0188
FIRE: 10 22:17:10 -1242.518675 0.0184
FIRE: 11 22:17:10 -1242.518779 0.0178
FIRE: 12 22:17:11 -1242.518909 0.0170
FIRE: 13 22:17:11 -1242.519059 0.0161
FIRE: 14 22:17:11 -1242.519221 0.0150
FIRE: 15 22:17:11 -1242.519387 0.0138
FIRE: 16 22:17:11 -1242.519566 0.0122
FIRE: 17 22:17:11 -1242.519745 0.0103
FIRE: 18 22:17:11 -1242.519906 0.0081
FIRE: 19 22:17:11 -1242.520025 0.0054
FIRE: 20 22:17:11 -1242.520079 0.0029
FIRE: 21 22:17:11 -1242.520059 0.0047
FIRE: 22 22:17:11 -1242.520061 0.0047
FIRE: 23 22:17:11 -1242.520064 0.0046
FIRE: 24 22:17:11 -1242.520068 0.0044
FIRE: 25 22:17:11 -1242.520074 0.0043
FIRE: 26 22:17:11 -1242.520080 0.0040
FIRE: 27 22:17:11 -1242.520088 0.0038
FIRE: 28 22:17:11 -1242.520095 0.0035
FIRE: 29 22:17:11 -1242.520103 0.0031
FIRE: 30 22:17:11 -1242.520112 0.0026
FIRE: 31 22:17:12 -1242.520120 0.0021
FIRE: 32 22:17:12 -1242.520126 0.0014
FIRE: 33 22:17:12 -1242.520130 0.0007
Relaxation Completed. Steps: 33
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.772851
Iterations: 260
Function evaluations: 502
Current VFE: 0.772851435302
Energy of Supercell: -1244.73365491
Unrelaxed Cell Volume: 39392.2867488
Current Relaxed Cell Volume: 39391.1654305
Current Relaxation Volume: 1.12131835268
Current Cell:
[[ 3.40251150e+01 0.00000000e+00 0.00000000e+00]
[ 3.14250041e-07 3.40251161e+01 0.00000000e+00]
[-1.25980382e-06 4.33205087e-07 3.40251158e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:17:48 -1242.520140 0.0007
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.772851
Iterations: 124
Function evaluations: 296
Step Time Energy fmax
FIRE: 0 22:18:08 -1242.520140 0.0007
FIRE: 1 22:18:08 -1242.520140 0.0006
FIRE: 2 22:18:08 -1242.520140 0.0006
FIRE: 3 22:18:08 -1242.520140 0.0005
FIRE: 4 22:18:08 -1242.520140 0.0005
FIRE: 5 22:18:08 -1242.520141 0.0004
FIRE: 6 22:18:08 -1242.520141 0.0003
FIRE: 7 22:18:08 -1242.520141 0.0001
FIRE: 8 22:18:09 -1242.520141 0.0001
FIRE: 9 22:18:09 -1242.520141 0.0001
FIRE: 10 22:18:09 -1242.520141 0.0002
FIRE: 11 22:18:09 -1242.520141 0.0002
FIRE: 12 22:18:09 -1242.520141 0.0002
FIRE: 13 22:18:09 -1242.520141 0.0002
FIRE: 14 22:18:09 -1242.520141 0.0002
FIRE: 15 22:18:09 -1242.520141 0.0001
FIRE: 16 22:18:09 -1242.520141 0.0001
FIRE: 17 22:18:09 -1242.520141 0.0001
FIRE: 18 22:18:09 -1242.520141 0.0001
FIRE: 19 22:18:09 -1242.520141 0.0001
Optimization terminated successfully.
Current function value: 0.772850
Iterations: 158
Function evaluations: 395
---------------
Calculation Completed.
Number Of Atoms in Supercell: 864
Vacancy Formation Energy (relaxed): 0.772849571933
Vacancy Formation Energy (unrelaxed): 0.831272529318
Unrelaxed Cell Volume: 39392.2867488
Relaxed Cell Volume: 39391.1654305
Relaxation Volume: 1.12131835268
Relaxed Cell Vector:
[34.02511496517537, 3.182641893883118e-07, 34.02511566382033, -1.294672788086626e-06, 4.270494076486611e-07, 34.02511510973635]
Unrelaxed Cell Vector:
[34.02543850242, 0.0, 34.02543850242, 0.0, 0.0, 34.02543850242]
Relaxed Cell:
[[ 3.40251150e+01 0.00000000e+00 0.00000000e+00]
[ 3.18264189e-07 3.40251157e+01 0.00000000e+00]
[-1.29467279e-06 4.27049408e-07 3.40251151e+01]]
Unrelaxed Cell:
[[34.0254385 0. 0. ]
[ 0. 34.0254385 0. ]
[ 0. 0. 34.0254385]]
[Calculation Results Summary]
Sizes: [4, 5, 6]
Unrelaxed Formation Energy By Size:
[0.8312725293221774, 0.8312725293199037, 0.83127252931763]
Formation Energy By Size:
[0.7732163161528547, 0.7730289663294343, 0.772849571932511]
Relaxation Volume By Size:
[1.1377053669148154, 1.119404295586719, 1.1213183526779176]
[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: [0.83127253 0.83127253]
Fitting Results: (array([8.31272529e-01, 2.98204310e-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: [0.77321632 0.77302897]
Fitting Results: (array([0.7728324 , 0.02457047]), 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: [1.13770537 1.1194043 ]
Fitting Results: (array([1.10020317, 2.4001405 ]), 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: [0.83127253 0.83127253]
Fitting Results: (array([8.31272529e-01, 6.74553130e-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: [0.77302897 0.77284957]
Fitting Results: (array([0.77260315, 0.05322691]), 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: [1.1194043 1.12131835]
Fitting Results: (array([ 1.12394755, -0.56790705]), 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: [0.83127253 0.83127253 0.83127253]
Fitting Results: (array([8.31272529e-01, 3.93916642e-10]), array([4.91533046e-25]), 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: [0.77321632 0.77302897 0.77284957]
Fitting Results: (array([0.77273158, 0.03185774]), array([2.84850259e-09]), 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: [1.13770537 1.1194043 1.12131835]
Fitting Results: (array([1.11064621, 1.64537214]), array([3.05572202e-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: [0.83127253 0.83127253 0.83127253]
Fitting Results: (array([ 8.31272529e-01, 2.30724734e-09, -6.64241202e-09]), 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: [0.77321632 0.77302897 0.77284957]
Fitting Results: (array([ 0.77241793, 0.1775116 , -0.50565902]), 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: [1.13770537 1.1194043 1.12131835]
Fitting Results: (array([ 1.14313175, -13.44050618, 52.37286979]), 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: [0.83127253 0.83127253 0.83127253]
Fitting Results: (array([ 8.31272529e-01, 1.40378294e-09, -1.28398235e-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: [0.77321632 0.77302897 0.77284957]
Fitting Results: (array([ 0.77247187, 0.10873464, -0.97744202]), 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: [1.13770537 1.1194043 1.12131835]
Fitting Results: (array([ 1.13754472, -6.31703605, 101.23708136]), 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: [0.83127253 0.83127253 0.83127253]
Fitting Results: (array([ 8.31272529e-01, 1.10701061e-09, -3.42357960e-08]), 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: [0.77321632 0.77302897 0.77284957]
Fitting Results: (array([ 0.77250662, 0.0861426 , -2.60622784]), 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: [1.13770537 1.1194043 1.12131835]
Fitting Results: (array([ 1.13394519, -3.97710019, 269.93611412]), 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([0.8312725293175176, 0.8312725293145069]) list([0.8312725293161937])
list([0.8312725293120742]) list([0.8312725293127827])
list([0.8312725293132385])]
Formation Energy Fits By Size:
[list([0.7728324025802714, 0.7726031510576166]) list([0.7727315752354035])
list([0.7724179279730875]) list([0.7724718706891922])
list([0.7725066241007088])]
Relaxation Volume Fits By Size:
[list([1.1002031715703546, 1.123947551979015]) list([1.1106462116183102])
list([1.1431317533687928]) list([1.1375447179736475])
list([1.1339451858352918])]
[Final Results]
[
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"instance-id" 1
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"host-cauchy-stress" {
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"source-unit" "GPa"
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"host-removed-atom" {
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"host-a" {
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"host-alpha" {
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"source-unit" "degree"
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"host-beta" {
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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-cauchy-stress" {
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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-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"
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"host-removed-atom" {
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"host-alpha" {
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{
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"host-gamma" {
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"host-space-group" {
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]