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 LennardJones612_UniversalShifted__MO_959249795837_002 [4.840916067359999]
CELL_SIZE_MIN: 4
CELL_SIZE_MAX: 6
Smallest System Size: 256
Largest System Size: 864
[Calculation]
Supercell Size:
4
Unrelaxed Cell:
[[19.36366427 0. 0. ]
[ 0. 19.36366427 0. ]
[ 0. 0. 19.36366427]]
Unrelaxed Cell Vector:
[19.363664269439997, 0.0, 19.363664269439997, 0.0, 0.0, 19.363664269439997]
Unrelaxed Cell Energy:
-282.762517115
Energy of Unrelaxed Cell With Vacancy:
-282.762517115
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:44:40 -280.553435 0.1003
FIRE: 1 22:44:40 -280.554743 0.0951
FIRE: 2 22:44:40 -280.557077 0.0848
FIRE: 3 22:44:40 -280.559946 0.0702
FIRE: 4 22:44:40 -280.562766 0.0521
FIRE: 5 22:44:40 -280.565011 0.0318
FIRE: 6 22:44:40 -280.566353 0.0160
FIRE: 7 22:44:40 -280.566787 0.0171
FIRE: 8 22:44:40 -280.566814 0.0169
FIRE: 9 22:44:40 -280.566867 0.0165
FIRE: 10 22:44:40 -280.566941 0.0158
FIRE: 11 22:44:40 -280.567034 0.0149
FIRE: 12 22:44:40 -280.567140 0.0139
FIRE: 13 22:44:40 -280.567252 0.0126
FIRE: 14 22:44:40 -280.567364 0.0113
FIRE: 15 22:44:40 -280.567483 0.0096
FIRE: 16 22:44:40 -280.567601 0.0077
FIRE: 17 22:44:40 -280.567707 0.0055
FIRE: 18 22:44:41 -280.567793 0.0054
FIRE: 19 22:44:41 -280.567857 0.0071
FIRE: 20 22:44:41 -280.567905 0.0081
FIRE: 21 22:44:41 -280.567946 0.0083
FIRE: 22 22:44:41 -280.567990 0.0073
FIRE: 23 22:44:41 -280.568031 0.0050
FIRE: 24 22:44:41 -280.568050 0.0033
FIRE: 25 22:44:41 -280.568053 0.0033
FIRE: 26 22:44:41 -280.568057 0.0031
FIRE: 27 22:44:41 -280.568064 0.0029
FIRE: 28 22:44:41 -280.568072 0.0027
FIRE: 29 22:44:41 -280.568081 0.0024
FIRE: 30 22:44:41 -280.568090 0.0020
FIRE: 31 22:44:41 -280.568098 0.0017
FIRE: 32 22:44:41 -280.568107 0.0012
FIRE: 33 22:44:41 -280.568114 0.0009
Relaxation Completed. Steps: 33
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.089837
Iterations: 336
Function evaluations: 638
Current VFE: 1.08983651374
Energy of Supercell: -282.762517115
Unrelaxed Cell Volume: 7260.43484597
Current Relaxed Cell Volume: 7259.3514513
Current Relaxation Volume: 1.08339466622
Current Cell:
[[ 1.93627013e+01 0.00000000e+00 0.00000000e+00]
[-3.74312244e-08 1.93627013e+01 0.00000000e+00]
[-3.83439047e-08 3.86983553e-07 1.93627006e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:44:49 -280.568140 0.0008
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.089837
Iterations: 135
Function evaluations: 311
Step Time Energy fmax
FIRE: 0 22:44:55 -280.568140 0.0008
FIRE: 1 22:44:55 -280.568140 0.0008
FIRE: 2 22:44:55 -280.568142 0.0007
FIRE: 3 22:44:55 -280.568143 0.0007
FIRE: 4 22:44:55 -280.568145 0.0006
FIRE: 5 22:44:55 -280.568148 0.0005
FIRE: 6 22:44:55 -280.568150 0.0004
FIRE: 7 22:44:55 -280.568152 0.0003
FIRE: 8 22:44:55 -280.568153 0.0003
FIRE: 9 22:44:55 -280.568154 0.0002
FIRE: 10 22:44:55 -280.568154 0.0002
FIRE: 11 22:44:55 -280.568154 0.0002
FIRE: 12 22:44:55 -280.568154 0.0002
FIRE: 13 22:44:55 -280.568154 0.0002
FIRE: 14 22:44:55 -280.568154 0.0002
FIRE: 15 22:44:55 -280.568154 0.0002
FIRE: 16 22:44:55 -280.568154 0.0002
FIRE: 17 22:44:55 -280.568154 0.0002
FIRE: 18 22:44:55 -280.568154 0.0001
FIRE: 19 22:44:55 -280.568154 0.0001
Optimization terminated successfully.
Current function value: 1.089822
Iterations: 197
Function evaluations: 447
---------------
Calculation Completed.
Number Of Atoms in Supercell: 256
Vacancy Formation Energy (relaxed): 1.08982195747
Vacancy Formation Energy (unrelaxed): 1.10454108247
Unrelaxed Cell Volume: 7260.43484597
Relaxed Cell Volume: 7259.3514513
Relaxation Volume: 1.08339466622
Relaxed Cell Vector:
[19.362708639134397, -3.8408545379337936e-08, 19.362709613699632, -3.842451783726452e-08, 3.862285262838603e-07, 19.36270903397955]
Unrelaxed Cell Vector:
[19.363664269439997, 0.0, 19.363664269439997, 0.0, 0.0, 19.363664269439997]
Relaxed Cell:
[[ 1.93627086e+01 0.00000000e+00 0.00000000e+00]
[-3.84085454e-08 1.93627096e+01 0.00000000e+00]
[-3.84245178e-08 3.86228526e-07 1.93627090e+01]]
Unrelaxed Cell:
[[19.36366427 0. 0. ]
[ 0. 19.36366427 0. ]
[ 0. 0. 19.36366427]]
Supercell Size:
5
Unrelaxed Cell:
[[24.20458034 0. 0. ]
[ 0. 24.20458034 0. ]
[ 0. 0. 24.20458034]]
Unrelaxed Cell Vector:
[24.204580336799996, 0.0, 24.204580336799996, 0.0, 0.0, 24.204580336799996]
Unrelaxed Cell Energy:
-552.27054124
Energy of Unrelaxed Cell With Vacancy:
-552.27054124
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:45:08 -550.061459 0.1003
FIRE: 1 22:45:08 -550.062767 0.0951
FIRE: 2 22:45:08 -550.065102 0.0848
FIRE: 3 22:45:08 -550.067971 0.0702
FIRE: 4 22:45:08 -550.070791 0.0521
FIRE: 5 22:45:08 -550.073038 0.0318
FIRE: 6 22:45:08 -550.074381 0.0160
FIRE: 7 22:45:08 -550.074818 0.0171
FIRE: 8 22:45:08 -550.074845 0.0169
FIRE: 9 22:45:08 -550.074897 0.0165
FIRE: 10 22:45:08 -550.074972 0.0158
FIRE: 11 22:45:08 -550.075065 0.0149
FIRE: 12 22:45:08 -550.075171 0.0139
FIRE: 13 22:45:08 -550.075283 0.0126
FIRE: 14 22:45:08 -550.075397 0.0113
FIRE: 15 22:45:08 -550.075516 0.0096
FIRE: 16 22:45:08 -550.075634 0.0077
FIRE: 17 22:45:08 -550.075740 0.0055
FIRE: 18 22:45:08 -550.075826 0.0054
FIRE: 19 22:45:08 -550.075889 0.0071
FIRE: 20 22:45:08 -550.075935 0.0081
FIRE: 21 22:45:08 -550.075975 0.0082
FIRE: 22 22:45:08 -550.076020 0.0072
FIRE: 23 22:45:08 -550.076067 0.0050
FIRE: 24 22:45:08 -550.076100 0.0034
FIRE: 25 22:45:08 -550.076097 0.0024
FIRE: 26 22:45:08 -550.076100 0.0024
FIRE: 27 22:45:08 -550.076107 0.0023
FIRE: 28 22:45:08 -550.076116 0.0022
FIRE: 29 22:45:08 -550.076127 0.0020
FIRE: 30 22:45:08 -550.076139 0.0019
FIRE: 31 22:45:08 -550.076151 0.0018
FIRE: 32 22:45:08 -550.076162 0.0016
FIRE: 33 22:45:08 -550.076173 0.0014
FIRE: 34 22:45:08 -550.076183 0.0011
FIRE: 35 22:45:08 -550.076191 0.0007
Relaxation Completed. Steps: 35
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.089796
Iterations: 236
Function evaluations: 471
Current VFE: 1.0897961023
Energy of Supercell: -552.27054124
Unrelaxed Cell Volume: 14180.5368085
Current Relaxed Cell Volume: 14179.4563065
Current Relaxation Volume: 1.08050202042
Current Cell:
[[ 2.42039654e+01 0.00000000e+00 0.00000000e+00]
[ 2.86103690e-07 2.42039650e+01 0.00000000e+00]
[ 4.62366430e-07 -2.83742601e-07 2.42039663e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:45:30 -550.076204 0.0007
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.089796
Iterations: 119
Function evaluations: 286
Step Time Energy fmax
FIRE: 0 22:45:43 -550.076204 0.0007
FIRE: 1 22:45:43 -550.076205 0.0007
FIRE: 2 22:45:43 -550.076206 0.0006
FIRE: 3 22:45:43 -550.076207 0.0005
FIRE: 4 22:45:43 -550.076209 0.0004
FIRE: 5 22:45:43 -550.076210 0.0004
FIRE: 6 22:45:43 -550.076212 0.0004
FIRE: 7 22:45:43 -550.076213 0.0003
FIRE: 8 22:45:43 -550.076214 0.0003
FIRE: 9 22:45:43 -550.076214 0.0003
FIRE: 10 22:45:43 -550.076215 0.0002
FIRE: 11 22:45:43 -550.076215 0.0003
FIRE: 12 22:45:43 -550.076216 0.0003
FIRE: 13 22:45:43 -550.076216 0.0003
FIRE: 14 22:45:43 -550.076216 0.0003
FIRE: 15 22:45:43 -550.076216 0.0003
FIRE: 16 22:45:43 -550.076216 0.0002
FIRE: 17 22:45:43 -550.076216 0.0002
FIRE: 18 22:45:43 -550.076216 0.0002
FIRE: 19 22:45:43 -550.076216 0.0001
Optimization terminated successfully.
Current function value: 1.089784
Iterations: 178
Function evaluations: 426
---------------
Calculation Completed.
Number Of Atoms in Supercell: 500
Vacancy Formation Energy (relaxed): 1.08978402109
Vacancy Formation Energy (unrelaxed): 1.10454108249
Unrelaxed Cell Volume: 14180.5368085
Relaxed Cell Volume: 14179.4563065
Relaxation Volume: 1.08050202042
Relaxed Cell Vector:
[24.203969599281088, 2.913749727650969e-07, 24.203969873902416, 4.5485999614051644e-07, -2.90431456896703e-07, 24.203969032070933]
Unrelaxed Cell Vector:
[24.204580336799996, 0.0, 24.204580336799996, 0.0, 0.0, 24.204580336799996]
Relaxed Cell:
[[ 2.42039696e+01 0.00000000e+00 0.00000000e+00]
[ 2.91374973e-07 2.42039699e+01 0.00000000e+00]
[ 4.54859996e-07 -2.90431457e-07 2.42039690e+01]]
Unrelaxed Cell:
[[24.20458034 0. 0. ]
[ 0. 24.20458034 0. ]
[ 0. 0. 24.20458034]]
Supercell Size:
6
Unrelaxed Cell:
[[29.0454964 0. 0. ]
[ 0. 29.0454964 0. ]
[ 0. 0. 29.0454964]]
Unrelaxed Cell Vector:
[29.045496404159998, 0.0, 29.045496404159998, 0.0, 0.0, 29.045496404159998]
Unrelaxed Cell Energy:
-954.323495264
Energy of Unrelaxed Cell With Vacancy:
-954.323495264
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:46:04 -952.114413 0.1003
FIRE: 1 22:46:04 -952.115721 0.0951
FIRE: 2 22:46:04 -952.118056 0.0848
FIRE: 3 22:46:04 -952.120925 0.0702
FIRE: 4 22:46:04 -952.123745 0.0521
FIRE: 5 22:46:04 -952.125992 0.0318
FIRE: 6 22:46:04 -952.127336 0.0160
FIRE: 7 22:46:04 -952.127772 0.0171
FIRE: 8 22:46:04 -952.127799 0.0169
FIRE: 9 22:46:04 -952.127851 0.0165
FIRE: 10 22:46:04 -952.127926 0.0158
FIRE: 11 22:46:04 -952.128019 0.0149
FIRE: 12 22:46:04 -952.128125 0.0139
FIRE: 13 22:46:04 -952.128238 0.0126
FIRE: 14 22:46:04 -952.128351 0.0113
FIRE: 15 22:46:04 -952.128470 0.0096
FIRE: 16 22:46:04 -952.128588 0.0077
FIRE: 17 22:46:05 -952.128694 0.0055
FIRE: 18 22:46:05 -952.128780 0.0054
FIRE: 19 22:46:05 -952.128844 0.0071
FIRE: 20 22:46:05 -952.128890 0.0081
FIRE: 21 22:46:05 -952.128931 0.0082
FIRE: 22 22:46:05 -952.128975 0.0072
FIRE: 23 22:46:05 -952.129021 0.0050
FIRE: 24 22:46:05 -952.129053 0.0034
FIRE: 25 22:46:05 -952.129048 0.0024
FIRE: 26 22:46:05 -952.129051 0.0024
FIRE: 27 22:46:05 -952.129058 0.0023
FIRE: 28 22:46:05 -952.129067 0.0022
FIRE: 29 22:46:05 -952.129078 0.0020
FIRE: 30 22:46:05 -952.129091 0.0019
FIRE: 31 22:46:05 -952.129103 0.0018
FIRE: 32 22:46:05 -952.129116 0.0016
FIRE: 33 22:46:05 -952.129128 0.0014
FIRE: 34 22:46:05 -952.129140 0.0011
FIRE: 35 22:46:05 -952.129149 0.0007
Relaxation Completed. Steps: 35
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.089797
Iterations: 317
Function evaluations: 589
Current VFE: 1.08979733315
Energy of Supercell: -954.323495264
Unrelaxed Cell Volume: 24503.9676052
Current Relaxed Cell Volume: 24502.8882117
Current Relaxation Volume: 1.079393404
Current Cell:
[[ 2.90450696e+01 0.00000000e+00 0.00000000e+00]
[-4.43077481e-07 2.90450683e+01 0.00000000e+00]
[ 9.16670055e-07 -1.54356838e-06 2.90450718e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:46:54 -952.129157 0.0007
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.089797
Iterations: 104
Function evaluations: 281
Step Time Energy fmax
FIRE: 0 22:47:18 -952.129157 0.0007
FIRE: 1 22:47:18 -952.129158 0.0007
FIRE: 2 22:47:18 -952.129159 0.0006
FIRE: 3 22:47:18 -952.129161 0.0005
FIRE: 4 22:47:18 -952.129163 0.0005
FIRE: 5 22:47:18 -952.129165 0.0004
FIRE: 6 22:47:18 -952.129167 0.0004
FIRE: 7 22:47:18 -952.129169 0.0004
FIRE: 8 22:47:18 -952.129170 0.0003
FIRE: 9 22:47:18 -952.129172 0.0003
FIRE: 10 22:47:18 -952.129174 0.0002
FIRE: 11 22:47:18 -952.129175 0.0004
FIRE: 12 22:47:18 -952.129175 0.0005
FIRE: 13 22:47:18 -952.129175 0.0004
FIRE: 14 22:47:18 -952.129175 0.0004
FIRE: 15 22:47:18 -952.129175 0.0004
FIRE: 16 22:47:18 -952.129176 0.0003
FIRE: 17 22:47:18 -952.129176 0.0003
FIRE: 18 22:47:18 -952.129176 0.0002
FIRE: 19 22:47:18 -952.129176 0.0002
Optimization terminated successfully.
Current function value: 1.089778
Iterations: 167
Function evaluations: 422
---------------
Calculation Completed.
Number Of Atoms in Supercell: 864
Vacancy Formation Energy (relaxed): 1.08977783178
Vacancy Formation Energy (unrelaxed): 1.10454108249
Unrelaxed Cell Volume: 24503.9676052
Relaxed Cell Volume: 24502.8882117
Relaxation Volume: 1.079393404
Relaxed Cell Vector:
[29.045073510231397, -4.5572743872822635e-07, 29.045072768925152, 9.148729331713074e-07, -1.580830023630258e-06, 29.045072182803054]
Unrelaxed Cell Vector:
[29.045496404159998, 0.0, 29.045496404159998, 0.0, 0.0, 29.045496404159998]
Relaxed Cell:
[[ 2.90450735e+01 0.00000000e+00 0.00000000e+00]
[-4.55727439e-07 2.90450728e+01 0.00000000e+00]
[ 9.14872933e-07 -1.58083002e-06 2.90450722e+01]]
Unrelaxed Cell:
[[29.0454964 0. 0. ]
[ 0. 29.0454964 0. ]
[ 0. 0. 29.0454964]]
[Calculation Results Summary]
Sizes: [4, 5, 6]
Unrelaxed Formation Energy By Size:
[1.1045410824742703, 1.104541082487117, 1.1045410824873443]
Formation Energy By Size:
[1.0898219574724521, 1.0897840210928962, 1.0897778317788607]
Relaxation Volume By Size:
[1.0833946662178278, 1.0805020204170432, 1.0793934039975284]
[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: [1.10454108 1.10454108]
Fitting Results: (array([ 1.10454108e+00, -1.68478643e-09]), 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: [1.08982196 1.08978402]
Fitting Results: (array([1.08974422, 0.00497526]), 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: [1.08339467 1.08050202]
Fitting Results: (array([1.07746711, 0.37936338]), 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: [1.10454108 1.10454108]
Fitting Results: (array([ 1.10454108e+00, -6.74553119e-11]), 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: [1.08978402 1.08977783]
Fitting Results: (array([1.08976933, 0.00183639]), 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: [1.08050202 1.0793934 ]
Fitting Results: (array([1.07787058, 0.32893015]), 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: [1.10454108 1.10454108 1.10454108]
Fitting Results: (array([ 1.10454108e+00, -1.27352391e-09]), array([9.07361346e-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: [1.08982196 1.08978402 1.08977783]
Fitting Results: (array([1.08975526, 0.00417705]), array([3.41758738e-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: [1.08339467 1.08050202 1.0793934 ]
Fitting Results: (array([1.07764456, 0.36653832]), array([8.82278765e-09]), 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: [1.10454108 1.10454108 1.10454108]
Fitting Results: (array([ 1.10454108e+00, 6.94708175e-09, -2.85390549e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04]))
Fit with Size: [4 5 6]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 3.90625000e-03]
[1.00000000e+00 8.00000000e-03 1.60000000e-03]
[1.00000000e+00 4.62962963e-03 7.71604938e-04]]
Data for Fitting: [1.08982196 1.08978402 1.08977783]
Fitting Results: (array([ 1.08978962, -0.01177709, 0.05538718]), 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: [1.08339467 1.08050202 1.0793934 ]
Fitting Results: (array([1.07819656, 0.11019819, 0.88992286]), 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: [1.10454108 1.10454108 1.10454108]
Fitting Results: (array([ 1.10454108e+00, 3.06535624e-09, -5.51661697e-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: [1.08982196 1.08978402 1.08977783]
Fitting Results: (array([ 1.08978371, -0.00424363, 0.10706376]), 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: [1.08339467 1.08050202 1.0793934 ]
Fitting Results: (array([1.07810162, 0.23124061, 1.7202264 ]), 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: [1.10454108 1.10454108 1.10454108]
Fitting Results: (array([ 1.10454108e+00, 1.79027701e-09, -1.47093746e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05]))
Fit with Size: [4 5 6]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 1.56250000e-02 2.44140625e-04]
[1.00000000e+00 8.00000000e-03 6.40000000e-05]
[1.00000000e+00 4.62962963e-03 2.14334705e-05]]
Data for Fitting: [1.08982196 1.08978402 1.08977783]
Fitting Results: (array([ 1.0897799 , -0.00176902, 0.28547224]), 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: [1.08339467 1.08050202 1.0793934 ]
Fitting Results: (array([1.07804046, 0.27100094, 4.58677021]), 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([1.1045410825005944, 1.1045410824876567]) list([1.1045410824949045])
list([1.1045410824772033]) list([1.1045410824802475])
list([1.1045410824822084])]
Formation Energy Fits By Size:
[list([1.0897442189897548, 1.0897693299738669]) list([1.0897552630771647])
list([1.089789618318646]) list([1.0897837097223961])
list([1.089779903019808])]
Relaxation Volume Fits By Size:
[list([1.0774671133473668, 1.0778705792454477]) list([1.0776445620935178])
list([1.0781965583154198]) list([1.0781016230838194])
list([1.0780404596235862])]
[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-short-name" {
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"host-a" {
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"host-c" {
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}
"host-alpha" {
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"source-unit" "degree"
}
"host-beta" {
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}
"host-gamma" {
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"host-space-group" {
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"host-wyckoff-multiplicity-and-letter" {
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}
"host-wyckoff-coordinates" {
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]
}
"host-wyckoff-species" {
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"reservoir-cohesive-potential-energy" {
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"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-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-alpha" {
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"host-gamma" {
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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-removed-atom" {
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"host-alpha" {
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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-multiplicity-and-letter" {
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"host-wyckoff-coordinates" {
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"host-wyckoff-species" {
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]