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: Es fcc LennardJones612_UniversalShifted__MO_959249795837_002 [4.53837040067] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[18.1534816 0. 0. ] [ 0. 18.1534816 0. ] [ 0. 0. 18.1534816]] Unrelaxed Cell Vector: [18.15348160268, 0.0, 18.15348160268, 0.0, 0.0, 18.15348160268] Unrelaxed Cell Energy: -1323.56634391 Energy of Unrelaxed Cell With Vacancy: -1323.56634391 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:54:41 -1313.225982 0.5010 FIRE: 1 23:54:41 -1313.254605 0.3603 FIRE: 2 23:54:41 -1313.281922 0.1235 FIRE: 3 23:54:41 -1313.284773 0.1253 FIRE: 4 23:54:41 -1313.286204 0.1122 FIRE: 5 23:54:41 -1313.288556 0.0871 FIRE: 6 23:54:41 -1313.291004 0.0578 FIRE: 7 23:54:41 -1313.292739 0.0312 FIRE: 8 23:54:41 -1313.293326 0.0284 FIRE: 9 23:54:41 -1313.293351 0.0279 FIRE: 10 23:54:41 -1313.293400 0.0269 FIRE: 11 23:54:41 -1313.293470 0.0255 FIRE: 12 23:54:41 -1313.293556 0.0237 FIRE: 13 23:54:41 -1313.293653 0.0215 FIRE: 14 23:54:41 -1313.293758 0.0190 FIRE: 15 23:54:41 -1313.293863 0.0165 FIRE: 16 23:54:41 -1313.293977 0.0144 FIRE: 17 23:54:41 -1313.294095 0.0121 FIRE: 18 23:54:41 -1313.294212 0.0128 FIRE: 19 23:54:41 -1313.294326 0.0130 FIRE: 20 23:54:41 -1313.294438 0.0127 FIRE: 21 23:54:41 -1313.294545 0.0114 FIRE: 22 23:54:41 -1313.294642 0.0085 FIRE: 23 23:54:41 -1313.294708 0.0041 FIRE: 24 23:54:41 -1313.294718 0.0037 FIRE: 25 23:54:41 -1313.294719 0.0036 FIRE: 26 23:54:41 -1313.294721 0.0034 FIRE: 27 23:54:41 -1313.294724 0.0032 FIRE: 28 23:54:41 -1313.294728 0.0030 FIRE: 29 23:54:41 -1313.294733 0.0028 FIRE: 30 23:54:41 -1313.294737 0.0026 FIRE: 31 23:54:41 -1313.294742 0.0024 FIRE: 32 23:54:41 -1313.294746 0.0022 FIRE: 33 23:54:41 -1313.294751 0.0018 FIRE: 34 23:54:41 -1313.294755 0.0017 FIRE: 35 23:54:41 -1313.294759 0.0017 FIRE: 36 23:54:41 -1313.294761 0.0014 FIRE: 37 23:54:41 -1313.294761 0.0009 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.101285 Iterations: 302 Function evaluations: 567 Current VFE: 5.10128459834 Energy of Supercell: -1323.56634391 Unrelaxed Cell Volume: 5982.45978984 Current Relaxed Cell Volume: 5981.575052 Current Relaxation Volume: 0.88473783953 Current Cell: [[ 1.81525871e+01 0.00000000e+00 0.00000000e+00] [ 1.10768297e-07 1.81525868e+01 0.00000000e+00] [ 3.67643299e-07 -2.28471972e-08 1.81525861e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:54:50 -1313.294878 0.0010 FIRE: 1 23:54:50 -1313.294879 0.0008 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.101284 Iterations: 119 Function evaluations: 291 Current VFE: 5.10128405528 Energy of Supercell: -1323.56634391 Unrelaxed Cell Volume: 5982.45978984 Current Relaxed Cell Volume: 5981.57498356 Current Relaxation Volume: 0.884806281781 Current Cell: [[ 1.81525862e+01 0.00000000e+00 0.00000000e+00] [ 1.11773457e-07 1.81525868e+01 0.00000000e+00] [ 3.73587370e-07 -2.31371440e-08 1.81525868e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:54:55 -1313.294879 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.101284 Iterations: 90 Function evaluations: 244 Step Time Energy fmax FIRE: 0 23:54:59 -1313.294879 0.0008 FIRE: 1 23:54:59 -1313.294879 0.0006 FIRE: 2 23:54:59 -1313.294880 0.0005 FIRE: 3 23:54:59 -1313.294880 0.0003 FIRE: 4 23:54:59 -1313.294880 0.0003 FIRE: 5 23:54:59 -1313.294880 0.0003 FIRE: 6 23:54:59 -1313.294880 0.0003 FIRE: 7 23:54:59 -1313.294880 0.0002 FIRE: 8 23:54:59 -1313.294880 0.0002 FIRE: 9 23:54:59 -1313.294880 0.0001 FIRE: 10 23:54:59 -1313.294880 0.0001 FIRE: 11 23:54:59 -1313.294880 0.0001 FIRE: 12 23:54:59 -1313.294880 0.0001 FIRE: 13 23:54:59 -1313.294880 0.0001 FIRE: 14 23:54:59 -1313.294880 0.0001 FIRE: 15 23:54:59 -1313.294880 0.0001 FIRE: 16 23:54:59 -1313.294880 0.0001 FIRE: 17 23:54:59 -1313.294880 0.0001 FIRE: 18 23:54:59 -1313.294880 0.0001 FIRE: 19 23:54:59 -1313.294880 0.0001 Optimization terminated successfully. Current function value: 5.101283 Iterations: 201 Function evaluations: 449 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 5.1012827602 Vacancy Formation Energy (unrelaxed): 5.17018103091 Unrelaxed Cell Volume: 5982.45978984 Relaxed Cell Volume: 5981.57498356 Relaxation Volume: 0.884806281781 Relaxed Cell Vector: [18.1525845534276, 1.1563068281832952e-07, 18.152585080938525, 3.7172763545613937e-07, -2.3930244669887198e-08, 18.15258575678312] Unrelaxed Cell Vector: [18.15348160268, 0.0, 18.15348160268, 0.0, 0.0, 18.15348160268] Relaxed Cell: [[ 1.81525846e+01 0.00000000e+00 0.00000000e+00] [ 1.15630683e-07 1.81525851e+01 0.00000000e+00] [ 3.71727635e-07 -2.39302447e-08 1.81525858e+01]] Unrelaxed Cell: [[18.1534816 0. 0. ] [ 0. 18.1534816 0. ] [ 0. 0. 18.1534816]] Supercell Size: 5 Unrelaxed Cell: [[22.691852 0. 0. ] [ 0. 22.691852 0. ] [ 0. 0. 22.691852]] Unrelaxed Cell Vector: [22.69185200335, 0.0, 22.69185200335, 0.0, 0.0, 22.69185200335] Unrelaxed Cell Energy: -2585.09051545 Energy of Unrelaxed Cell With Vacancy: -2585.09051545 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:55:07 -2574.750153 0.5010 FIRE: 1 23:55:07 -2574.778779 0.3603 FIRE: 2 23:55:07 -2574.806105 0.1235 FIRE: 3 23:55:07 -2574.808978 0.1253 FIRE: 4 23:55:07 -2574.810411 0.1121 FIRE: 5 23:55:07 -2574.812767 0.0871 FIRE: 6 23:55:07 -2574.815220 0.0578 FIRE: 7 23:55:07 -2574.816958 0.0311 FIRE: 8 23:55:07 -2574.817540 0.0284 FIRE: 9 23:55:07 -2574.817565 0.0279 FIRE: 10 23:55:07 -2574.817612 0.0270 FIRE: 11 23:55:07 -2574.817680 0.0255 FIRE: 12 23:55:07 -2574.817764 0.0237 FIRE: 13 23:55:07 -2574.817860 0.0215 FIRE: 14 23:55:07 -2574.817962 0.0190 FIRE: 15 23:55:07 -2574.818066 0.0165 FIRE: 16 23:55:07 -2574.818180 0.0144 FIRE: 17 23:55:07 -2574.818299 0.0120 FIRE: 18 23:55:07 -2574.818422 0.0125 FIRE: 19 23:55:07 -2574.818547 0.0128 FIRE: 20 23:55:07 -2574.818675 0.0125 FIRE: 21 23:55:07 -2574.818807 0.0114 FIRE: 22 23:55:07 -2574.818935 0.0086 FIRE: 23 23:55:07 -2574.819039 0.0044 FIRE: 24 23:55:07 -2574.819091 0.0041 FIRE: 25 23:55:07 -2574.819084 0.0067 FIRE: 26 23:55:07 -2574.819087 0.0065 FIRE: 27 23:55:07 -2574.819093 0.0061 FIRE: 28 23:55:07 -2574.819100 0.0055 FIRE: 29 23:55:07 -2574.819109 0.0047 FIRE: 30 23:55:07 -2574.819119 0.0038 FIRE: 31 23:55:07 -2574.819127 0.0029 FIRE: 32 23:55:08 -2574.819134 0.0020 FIRE: 33 23:55:08 -2574.819141 0.0025 FIRE: 34 23:55:08 -2574.819147 0.0029 FIRE: 35 23:55:08 -2574.819153 0.0029 FIRE: 36 23:55:08 -2574.819158 0.0024 FIRE: 37 23:55:08 -2574.819163 0.0018 FIRE: 38 23:55:08 -2574.819165 0.0014 FIRE: 39 23:55:08 -2574.819165 0.0013 FIRE: 40 23:55:08 -2574.819165 0.0013 FIRE: 41 23:55:08 -2574.819165 0.0012 FIRE: 42 23:55:08 -2574.819166 0.0011 FIRE: 43 23:55:08 -2574.819166 0.0010 FIRE: 44 23:55:08 -2574.819167 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.101108 Iterations: 307 Function evaluations: 556 Current VFE: 5.10110783254 Energy of Supercell: -2585.09051545 Unrelaxed Cell Volume: 11684.491777 Current Relaxed Cell Volume: 11683.6083029 Current Relaxation Volume: 0.883474129409 Current Cell: [[2.26912805e+01 0.00000000e+00 0.00000000e+00] [1.90206167e-07 2.26912805e+01 0.00000000e+00] [1.59216182e-07 3.29161433e-07 2.26912792e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:55:25 -2574.819227 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.101108 Iterations: 108 Function evaluations: 273 Step Time Energy fmax FIRE: 0 23:55:33 -2574.819227 0.0009 FIRE: 1 23:55:33 -2574.819227 0.0008 FIRE: 2 23:55:33 -2574.819228 0.0006 FIRE: 3 23:55:33 -2574.819229 0.0004 FIRE: 4 23:55:33 -2574.819230 0.0002 FIRE: 5 23:55:33 -2574.819230 0.0003 FIRE: 6 23:55:33 -2574.819230 0.0004 FIRE: 7 23:55:33 -2574.819230 0.0004 FIRE: 8 23:55:33 -2574.819230 0.0004 FIRE: 9 23:55:33 -2574.819231 0.0003 FIRE: 10 23:55:33 -2574.819231 0.0002 FIRE: 11 23:55:33 -2574.819231 0.0002 FIRE: 12 23:55:33 -2574.819231 0.0001 FIRE: 13 23:55:33 -2574.819231 0.0001 FIRE: 14 23:55:33 -2574.819231 0.0001 FIRE: 15 23:55:33 -2574.819231 0.0001 FIRE: 16 23:55:33 -2574.819231 0.0001 FIRE: 17 23:55:33 -2574.819231 0.0001 FIRE: 18 23:55:33 -2574.819231 0.0001 FIRE: 19 23:55:33 -2574.819231 0.0001 Optimization terminated successfully. Current function value: 5.101104 Iterations: 172 Function evaluations: 415 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 5.10110354509 Vacancy Formation Energy (unrelaxed): 5.17018103086 Unrelaxed Cell Volume: 11684.491777 Relaxed Cell Volume: 11683.6083029 Relaxation Volume: 0.883474129409 Relaxed Cell Vector: [22.69127873530467, 1.9484690391311456e-07, 22.69127867912082, 1.5668125542057303e-07, 3.366686032551975e-07, 22.691277791259484] Unrelaxed Cell Vector: [22.69185200335, 0.0, 22.69185200335, 0.0, 0.0, 22.69185200335] Relaxed Cell: [[2.26912787e+01 0.00000000e+00 0.00000000e+00] [1.94846904e-07 2.26912787e+01 0.00000000e+00] [1.56681255e-07 3.36668603e-07 2.26912778e+01]] Unrelaxed Cell: [[22.691852 0. 0. ] [ 0. 22.691852 0. ] [ 0. 0. 22.691852]] Supercell Size: 6 Unrelaxed Cell: [[27.2302224 0. 0. ] [ 0. 27.2302224 0. ] [ 0. 0. 27.2302224]] Unrelaxed Cell Vector: [27.230222404019997, 0.0, 27.230222404019997, 0.0, 0.0, 27.230222404019997] Unrelaxed Cell Energy: -4467.0364107 Energy of Unrelaxed Cell With Vacancy: -4467.0364107 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:55:45 -4456.696049 0.5010 FIRE: 1 23:55:45 -4456.724675 0.3603 FIRE: 2 23:55:45 -4456.752000 0.1235 FIRE: 3 23:55:45 -4456.754873 0.1253 FIRE: 4 23:55:45 -4456.756307 0.1121 FIRE: 5 23:55:45 -4456.758663 0.0871 FIRE: 6 23:55:45 -4456.761116 0.0578 FIRE: 7 23:55:45 -4456.762855 0.0311 FIRE: 8 23:55:45 -4456.763438 0.0284 FIRE: 9 23:55:45 -4456.763463 0.0279 FIRE: 10 23:55:45 -4456.763511 0.0270 FIRE: 11 23:55:45 -4456.763579 0.0255 FIRE: 12 23:55:45 -4456.763663 0.0237 FIRE: 13 23:55:45 -4456.763759 0.0215 FIRE: 14 23:55:45 -4456.763861 0.0190 FIRE: 15 23:55:45 -4456.763966 0.0165 FIRE: 16 23:55:45 -4456.764079 0.0144 FIRE: 17 23:55:45 -4456.764199 0.0120 FIRE: 18 23:55:45 -4456.764321 0.0125 FIRE: 19 23:55:45 -4456.764444 0.0128 FIRE: 20 23:55:45 -4456.764571 0.0125 FIRE: 21 23:55:45 -4456.764701 0.0113 FIRE: 22 23:55:45 -4456.764827 0.0086 FIRE: 23 23:55:45 -4456.764931 0.0042 FIRE: 24 23:55:45 -4456.764990 0.0036 FIRE: 25 23:55:46 -4456.764996 0.0068 FIRE: 26 23:55:46 -4456.764999 0.0066 FIRE: 27 23:55:46 -4456.765006 0.0062 FIRE: 28 23:55:46 -4456.765015 0.0056 FIRE: 29 23:55:46 -4456.765025 0.0048 FIRE: 30 23:55:46 -4456.765037 0.0039 FIRE: 31 23:55:46 -4456.765048 0.0029 FIRE: 32 23:55:46 -4456.765058 0.0021 FIRE: 33 23:55:46 -4456.765068 0.0026 FIRE: 34 23:55:46 -4456.765077 0.0029 FIRE: 35 23:55:46 -4456.765087 0.0029 FIRE: 36 23:55:46 -4456.765096 0.0024 FIRE: 37 23:55:46 -4456.765104 0.0019 FIRE: 38 23:55:46 -4456.765108 0.0015 FIRE: 39 23:55:46 -4456.765109 0.0019 FIRE: 40 23:55:46 -4456.765109 0.0019 FIRE: 41 23:55:46 -4456.765110 0.0018 FIRE: 42 23:55:46 -4456.765111 0.0017 FIRE: 43 23:55:46 -4456.765112 0.0015 FIRE: 44 23:55:46 -4456.765113 0.0014 FIRE: 45 23:55:46 -4456.765114 0.0012 FIRE: 46 23:55:46 -4456.765115 0.0012 FIRE: 47 23:55:46 -4456.765116 0.0011 FIRE: 48 23:55:46 -4456.765117 0.0010 FIRE: 49 23:55:46 -4456.765118 0.0009 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.101076 Iterations: 339 Function evaluations: 612 Current VFE: 5.10107649256 Energy of Supercell: -4467.0364107 Unrelaxed Cell Volume: 20190.8017907 Current Relaxed Cell Volume: 20189.9187965 Current Relaxation Volume: 0.882994181375 Current Cell: [[2.72298256e+01 0.00000000e+00 0.00000000e+00] [1.80649335e-06 2.72298266e+01 0.00000000e+00] [5.88847460e-07 6.39062280e-07 2.72298242e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:56:19 -4456.765153 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.101076 Iterations: 104 Function evaluations: 264 Step Time Energy fmax FIRE: 0 23:56:34 -4456.765153 0.0009 FIRE: 1 23:56:34 -4456.765154 0.0007 FIRE: 2 23:56:34 -4456.765155 0.0005 FIRE: 3 23:56:34 -4456.765156 0.0005 FIRE: 4 23:56:34 -4456.765157 0.0004 FIRE: 5 23:56:34 -4456.765158 0.0002 FIRE: 6 23:56:34 -4456.765159 0.0003 FIRE: 7 23:56:34 -4456.765159 0.0003 FIRE: 8 23:56:34 -4456.765160 0.0002 FIRE: 9 23:56:34 -4456.765160 0.0002 FIRE: 10 23:56:34 -4456.765160 0.0002 FIRE: 11 23:56:34 -4456.765160 0.0002 FIRE: 12 23:56:34 -4456.765160 0.0001 FIRE: 13 23:56:34 -4456.765160 0.0001 FIRE: 14 23:56:34 -4456.765160 0.0001 FIRE: 15 23:56:34 -4456.765160 0.0001 FIRE: 16 23:56:34 -4456.765160 0.0001 FIRE: 17 23:56:34 -4456.765160 0.0001 FIRE: 18 23:56:34 -4456.765160 0.0001 FIRE: 19 23:56:34 -4456.765160 0.0001 Optimization terminated successfully. Current function value: 5.101070 Iterations: 184 Function evaluations: 436 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 5.10106975643 Vacancy Formation Energy (unrelaxed): 5.17018103103 Unrelaxed Cell Volume: 20190.8017907 Relaxed Cell Volume: 20189.9187965 Relaxation Volume: 0.882994181375 Relaxed Cell Vector: [27.229823005428287, 1.8504652620176904e-06, 27.229825024891234, 5.900450273383167e-07, 6.432316042910868e-07, 27.22982344495395] Unrelaxed Cell Vector: [27.230222404019997, 0.0, 27.230222404019997, 0.0, 0.0, 27.230222404019997] Relaxed Cell: [[2.72298230e+01 0.00000000e+00 0.00000000e+00] [1.85046526e-06 2.72298250e+01 0.00000000e+00] [5.90045027e-07 6.43231604e-07 2.72298234e+01]] Unrelaxed Cell: [[27.2302224 0. 0. ] [ 0. 27.2302224 0. ] [ 0. 0. 27.2302224]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [5.170181030914591, 5.170181030862295, 5.17018103103328] Formation Energy By Size: [5.10128276019509, 5.1011035450897, 5.101069756427023] Relaxation Volume By Size: [0.884806281780584, 0.8834741294085688, 0.88299418137467] [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: [5.17018103 5.17018103] Fitting Results: (array([5.17018103e+00, 6.85841092e-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: [5.10128276 5.10110355] Fitting Results: (array([5.10091552, 0.02350362]), 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: [0.88480628 0.88347413] Fitting Results: (array([0.88207646, 0.17470851]), 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: [5.17018103 5.17018103] Fitting Results: (array([ 5.17018103e+00, -5.07323582e-08]), 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: [5.10110355 5.10106976] Fitting Results: (array([5.10102334, 0.01002521]), 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: [0.88347413 0.88299418] Fitting Results: (array([0.88233491, 0.14240216]), 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: [5.17018103 5.17018103 5.17018103] Fitting Results: (array([ 5.17018103e+00, -7.78645251e-09]), array([1.1504665e-20]), 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: [5.10128276 5.10110355 5.10106976] Fitting Results: (array([5.10096294, 0.02007609]), array([6.30158269e-10]), 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: [0.88480628 0.88347413 0.88299418] Fitting Results: (array([0.88219013, 0.16649307]), array([3.62032666e-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: [5.17018103 5.17018103 5.17018103] Fitting Results: (array([ 5.17018103e+00, -3.00505287e-07, 1.01621696e-06]), 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: [5.10128276 5.10110355 5.10106976] Fitting Results: (array([ 5.10111046, -0.04843147, 0.23783418]), 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: [0.88480628 0.88347413 0.88299418] Fitting Results: (array([0.88254373, 0.00228762, 0.57006362]), 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: [5.17018103 5.17018103 5.17018103] Fitting Results: (array([ 5.17018103e+00, -1.62285037e-07, 1.96435367e-06]), 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: [5.10128276 5.10110355 5.10106976] Fitting Results: (array([ 5.10108509, -0.01608257, 0.45973494]), 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: [0.88480628 0.88347413 0.88299418] Fitting Results: (array([0.88248291, 0.07982455, 1.10193651]), 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: [5.17018103 5.17018103 5.17018103] Fitting Results: (array([ 5.17018103e+00, -1.16882092e-07, 5.23770529e-06]), 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: [5.10128276 5.10110355 5.10106976] Fitting Results: (array([ 5.10106874, -0.00545652, 1.22582617]), 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: [0.88480628 0.88347413 0.88299418] Fitting Results: (array([0.88244373, 0.10529408, 2.93817696]), 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([5.170181030807425, 5.170181031268154]) list([5.170181031010057]) list([5.170181031640393]) list([5.170181031531985]) list([5.170181031462137])] Formation Energy Fits By Size: [list([5.100915516126664, 5.101023343428842]) list([5.10096293976188]) list([5.101110462176296]) list([5.101085090490725]) list([5.101068744398176])] Relaxation Volume Fits By Size: [list([0.8820764613461262, 0.8823349120973365]) list([0.8821901308333422]) list([0.8825437266115596]) list([0.8824829133382687]) list([0.8824437334662668])] [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" 5.170181031268154 "source-unit" "eV" "source-std-uncert-value" 6.736136139178096e-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" 4.53837040067 "source-unit" "angstrom" } "host-b" { "source-value" 4.53837040067 "source-unit" "angstrom" } "host-c" { "source-value" 4.53837040067 "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" [ "Es" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.170181030907636 "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" 4.53837040067 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.53837040067 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.53837040067 "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" [ "Es" ] } } { "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" 5.101023343428842 "source-unit" "eV" "source-std-uncert-value" 8.737878282393133e-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" 4.53837040067 "source-unit" "angstrom" } "host-b" { "source-value" 4.53837040067 "source-unit" "angstrom" } "host-c" { "source-value" 4.53837040067 "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" [ "Es" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.170181030907636 "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" 4.53837040067 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.53837040067 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.53837040067 "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" [ "Es" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.8823349120973365 "source-unit" "angstrom^3" "source-std-uncert-value" 0.003619774589510468 } "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" 4.53837040067 "source-unit" "angstrom" } "host-b" { "source-value" 4.53837040067 "source-unit" "angstrom" } "host-c" { "source-value" 4.53837040067 "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" [ "Es" ] } } ]