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] [ { "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" 1.1045410824876567 "source-unit" "eV" "source-std-uncert-value" 1.9501373003552618e-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" 4.840916067359999 "source-unit" "angstrom" } "host-b" { "source-value" 4.840916067359999 "source-unit" "angstrom" } "host-c" { "source-value" 4.840916067359999 "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 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.1045410824804764 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.840916067359999 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.840916067359999 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.840916067359999 "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" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ca" ] } } { "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" 1.0897693299738669 "source-unit" "eV" "source-std-uncert-value" 2.814108176488858e-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" 4.840916067359999 "source-unit" "angstrom" } "host-b" { "source-value" 4.840916067359999 "source-unit" "angstrom" } "host-c" { "source-value" 4.840916067359999 "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 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.1045410824804764 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.840916067359999 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.840916067359999 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.840916067359999 "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" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ca" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.0778705792454477 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007359197845491565 } "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" 4.840916067359999 "source-unit" "angstrom" } "host-b" { "source-value" 4.840916067359999 "source-unit" "angstrom" } "host-c" { "source-value" 4.840916067359999 "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 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ca" ] } } ]