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] [ { "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" 0.8312725293145069 "source-unit" "eV" "source-std-uncert-value" 1.8633695617625071e-06 } "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" 5.67090641707 "source-unit" "angstrom" } "host-b" { "source-value" 5.67090641707 "source-unit" "angstrom" } "host-c" { "source-value" 5.67090641707 "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" 1.440663952442082 "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" 5.67090641707 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.67090641707 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.67090641707 "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" 0.7726031510576166 "source-unit" "eV" "source-std-uncert-value" 0.00018523245716824024 } "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" 5.67090641707 "source-unit" "angstrom" } "host-b" { "source-value" 5.67090641707 "source-unit" "angstrom" } "host-c" { "source-value" 5.67090641707 "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" 1.440663952442082 "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" 5.67090641707 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.67090641707 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.67090641707 "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" 1.123947551979015 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01923533013922917 } "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" 5.67090641707 "source-unit" "angstrom" } "host-b" { "source-value" 5.67090641707 "source-unit" "angstrom" } "host-c" { "source-value" 5.67090641707 "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" ] } } ]