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: Fe bcc EAM_MagneticCubic_DudarevDerlet_2005_Fe__MO_135034229282_002 [2.8664998710155487] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.33249936 0. 0. ] [ 0. 14.33249936 0. ] [ 0. 0. 14.33249936]] Unrelaxed Cell Vector: [14.332499355077744, 0.0, 14.332499355077744, 0.0, 0.0, 14.332499355077744] Unrelaxed Cell Energy: -1079.0000073828435 Energy of Unrelaxed Cell With Vacancy: -1079.0000073828435 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:41 -1072.617404* 0.2724 FIRE: 1 15:57:41 -1072.626597* 0.2529 FIRE: 2 15:57:41 -1072.642775* 0.2155 FIRE: 3 15:57:41 -1072.662234* 0.1727 FIRE: 4 15:57:41 -1072.680926* 0.1279 FIRE: 5 15:57:41 -1072.695594* 0.0786 FIRE: 6 15:57:41 -1072.704473* 0.0639 FIRE: 7 15:57:41 -1072.707374* 0.0566 FIRE: 8 15:57:41 -1072.707533* 0.0550 FIRE: 9 15:57:41 -1072.707835* 0.0519 FIRE: 10 15:57:41 -1072.708252* 0.0474 FIRE: 11 15:57:41 -1072.708744* 0.0417 FIRE: 12 15:57:41 -1072.709267* 0.0349 FIRE: 13 15:57:41 -1072.709775* 0.0273 FIRE: 14 15:57:41 -1072.710229* 0.0202 FIRE: 15 15:57:41 -1072.710632* 0.0141 FIRE: 16 15:57:41 -1072.710936* 0.0108 FIRE: 17 15:57:41 -1072.711107* 0.0100 FIRE: 18 15:57:41 -1072.711153* 0.0152 FIRE: 19 15:57:41 -1072.711162* 0.0149 FIRE: 20 15:57:41 -1072.711179* 0.0144 FIRE: 21 15:57:41 -1072.711203* 0.0136 FIRE: 22 15:57:41 -1072.711234* 0.0126 FIRE: 23 15:57:41 -1072.711268* 0.0114 FIRE: 24 15:57:41 -1072.711305* 0.0100 FIRE: 25 15:57:41 -1072.711342* 0.0084 FIRE: 26 15:57:41 -1072.711380* 0.0069 FIRE: 27 15:57:41 -1072.711418* 0.0060 FIRE: 28 15:57:41 -1072.711452* 0.0049 FIRE: 29 15:57:41 -1072.711478* 0.0039 FIRE: 30 15:57:41 -1072.711494* 0.0053 FIRE: 31 15:57:41 -1072.711504* 0.0061 FIRE: 32 15:57:41 -1072.711511* 0.0064 FIRE: 33 15:57:41 -1072.711519* 0.0061 FIRE: 34 15:57:41 -1072.711529* 0.0054 FIRE: 35 15:57:41 -1072.711538* 0.0047 FIRE: 36 15:57:41 -1072.711542* 0.0048 FIRE: 37 15:57:41 -1072.711543* 0.0047 FIRE: 38 15:57:41 -1072.711546* 0.0044 FIRE: 39 15:57:41 -1072.711549* 0.0039 FIRE: 40 15:57:41 -1072.711553* 0.0034 FIRE: 41 15:57:41 -1072.711556* 0.0027 FIRE: 42 15:57:41 -1072.711560* 0.0020 FIRE: 43 15:57:41 -1072.711563* 0.0013 FIRE: 44 15:57:41 -1072.711566* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.971711 Iterations: 322 Function evaluations: 610 Current VFE: 1.9717111198513066 Energy of Supercell: -1079.0000073828435 Unrelaxed Cell Volume: 2944.189725012278 Current Relaxed Cell Volume: 2942.200138097445 Current Relaxation Volume: 1.9895869148331258 Current Cell: [[1.43292699e+01 0.00000000e+00 0.00000000e+00] [3.92845398e-05 1.43292701e+01 0.00000000e+00] [4.57927618e-05 9.08221044e-05 1.43292705e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:42 -1072.712296* 0.0027 FIRE: 1 15:57:42 -1072.712297* 0.0025 FIRE: 2 15:57:42 -1072.712299* 0.0020 FIRE: 3 15:57:42 -1072.712301* 0.0013 FIRE: 4 15:57:42 -1072.712303* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.971705 Iterations: 281 Function evaluations: 526 Current VFE: 1.9717046540440606 Energy of Supercell: -1079.0000073828435 Unrelaxed Cell Volume: 2944.189725012278 Current Relaxed Cell Volume: 2942.1883236782796 Current Relaxation Volume: 2.001401333998274 Current Cell: [[ 1.43292498e+01 0.00000000e+00 0.00000000e+00] [ 8.62407010e-06 1.43292517e+01 0.00000000e+00] [-4.51364420e-06 -2.40752503e-07 1.43292513e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:44 -1072.712303* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.971705 Iterations: 212 Function evaluations: 424 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:45 -1072.712303* 0.0008 FIRE: 1 15:57:45 -1072.712303* 0.0007 FIRE: 2 15:57:45 -1072.712303* 0.0006 FIRE: 3 15:57:45 -1072.712304* 0.0006 FIRE: 4 15:57:45 -1072.712304* 0.0005 FIRE: 5 15:57:45 -1072.712304* 0.0003 FIRE: 6 15:57:45 -1072.712304* 0.0002 FIRE: 7 15:57:45 -1072.712304* 0.0001 FIRE: 8 15:57:45 -1072.712304* 0.0001 FIRE: 9 15:57:45 -1072.712304* 0.0001 FIRE: 10 15:57:45 -1072.712304* 0.0001 FIRE: 11 15:57:45 -1072.712304* 0.0001 FIRE: 12 15:57:45 -1072.712304* 0.0001 FIRE: 13 15:57:45 -1072.712304* 0.0001 FIRE: 14 15:57:45 -1072.712304* 0.0000 FIRE: 15 15:57:45 -1072.712304* 0.0001 FIRE: 16 15:57:45 -1072.712304* 0.0000 FIRE: 17 15:57:45 -1072.712304* 0.0000 FIRE: 18 15:57:45 -1072.712304* 0.0000 FIRE: 19 15:57:45 -1072.712304* 0.0000 FIRE: 20 15:57:45 -1072.712304* 0.0000 Optimization terminated successfully. Current function value: 1.971703 Iterations: 175 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.9717030421782056 Vacancy Formation Energy (unrelaxed): 2.0666034995151676 Unrelaxed Cell Volume: 2944.189725012278 Relaxed Cell Volume: 2942.1883236782796 Relaxation Volume: 2.001401333998274 Relaxed Cell Vector: [14.329241024177309, 8.51909853826366e-06, 14.329240948644333, -4.586117042857609e-06, -2.4607710936110183e-07, 14.329240579657565] Unrelaxed Cell Vector: [14.332499355077744, 0.0, 14.332499355077744, 0.0, 0.0, 14.332499355077744] Relaxed Cell: [[ 1.43292410e+01 0.00000000e+00 0.00000000e+00] [ 8.51909854e-06 1.43292409e+01 0.00000000e+00] [-4.58611704e-06 -2.46077109e-07 1.43292406e+01]] Unrelaxed Cell: [[14.33249936 0. 0. ] [ 0. 14.33249936 0. ] [ 0. 0. 14.33249936]] Supercell Size: 6 Unrelaxed Cell: [[17.19899923 0. 0. ] [ 0. 17.19899923 0. ] [ 0. 0. 17.19899923]] Unrelaxed Cell Vector: [17.198999226093292, 0.0, 17.198999226093292, 0.0, 0.0, 17.198999226093292] Unrelaxed Cell Energy: -1864.5120127570042 Energy of Unrelaxed Cell With Vacancy: -1864.5120127570042 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:46 -1858.129409* 0.2724 FIRE: 1 15:57:46 -1858.138603* 0.2529 FIRE: 2 15:57:46 -1858.154780* 0.2155 FIRE: 3 15:57:46 -1858.174239* 0.1727 FIRE: 4 15:57:46 -1858.192932* 0.1279 FIRE: 5 15:57:46 -1858.207604* 0.0786 FIRE: 6 15:57:46 -1858.216488* 0.0639 FIRE: 7 15:57:46 -1858.219391* 0.0565 FIRE: 8 15:57:46 -1858.219549* 0.0549 FIRE: 9 15:57:46 -1858.219849* 0.0519 FIRE: 10 15:57:46 -1858.220263* 0.0473 FIRE: 11 15:57:46 -1858.220752* 0.0416 FIRE: 12 15:57:46 -1858.221271* 0.0348 FIRE: 13 15:57:46 -1858.221777* 0.0272 FIRE: 14 15:57:46 -1858.222230* 0.0203 FIRE: 15 15:57:46 -1858.222635* 0.0145 FIRE: 16 15:57:46 -1858.222948* 0.0114 FIRE: 17 15:57:46 -1858.223140* 0.0102 FIRE: 18 15:57:46 -1858.223221* 0.0151 FIRE: 19 15:57:46 -1858.223231* 0.0148 FIRE: 20 15:57:46 -1858.223250* 0.0143 FIRE: 21 15:57:46 -1858.223278* 0.0135 FIRE: 22 15:57:46 -1858.223313* 0.0125 FIRE: 23 15:57:46 -1858.223352* 0.0112 FIRE: 24 15:57:46 -1858.223394* 0.0098 FIRE: 25 15:57:46 -1858.223437* 0.0082 FIRE: 26 15:57:46 -1858.223483* 0.0070 FIRE: 27 15:57:46 -1858.223530* 0.0061 FIRE: 28 15:57:46 -1858.223574* 0.0050 FIRE: 29 15:57:46 -1858.223613* 0.0043 FIRE: 30 15:57:46 -1858.223645* 0.0057 FIRE: 31 15:57:46 -1858.223672* 0.0067 FIRE: 32 15:57:46 -1858.223699* 0.0070 FIRE: 33 15:57:46 -1858.223728* 0.0066 FIRE: 34 15:57:46 -1858.223760* 0.0053 FIRE: 35 15:57:46 -1858.223789* 0.0034 FIRE: 36 15:57:46 -1858.223806* 0.0040 FIRE: 37 15:57:46 -1858.223801* 0.0033 FIRE: 38 15:57:46 -1858.223802* 0.0031 FIRE: 39 15:57:46 -1858.223805* 0.0029 FIRE: 40 15:57:46 -1858.223808* 0.0025 FIRE: 41 15:57:46 -1858.223811* 0.0020 FIRE: 42 15:57:46 -1858.223814* 0.0015 FIRE: 43 15:57:46 -1858.223816* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.971767 Iterations: 340 Function evaluations: 613 Current VFE: 1.9717670518050454 Energy of Supercell: -1864.5120127570042 Unrelaxed Cell Volume: 5087.55984482122 Current Relaxed Cell Volume: 5085.55415510156 Current Relaxation Volume: 2.0056897196600403 Current Cell: [[1.71967382e+01 0.00000000e+00 0.00000000e+00] [2.13136839e-05 1.71967387e+01 0.00000000e+00] [2.00629114e-05 3.34203185e-05 1.71967394e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:48 -1858.224246* 0.0012 FIRE: 1 15:57:48 -1858.224246* 0.0011 FIRE: 2 15:57:48 -1858.224247* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.971765 Iterations: 274 Function evaluations: 525 Current VFE: 1.9717652790493503 Energy of Supercell: -1864.5120127570042 Unrelaxed Cell Volume: 5087.55984482122 Current Relaxed Cell Volume: 5085.55205131883 Current Relaxation Volume: 2.0077935023900864 Current Cell: [[1.71967363e+01 0.00000000e+00 0.00000000e+00] [3.41838683e-08 1.71967364e+01 0.00000000e+00] [3.80454183e-07 5.45126068e-09 1.71967365e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:50 -1858.224247* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.971765 Iterations: 101 Function evaluations: 260 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:51 -1858.224247* 0.0009 FIRE: 1 15:57:51 -1858.224248* 0.0008 FIRE: 2 15:57:51 -1858.224249* 0.0007 FIRE: 3 15:57:51 -1858.224249* 0.0006 FIRE: 4 15:57:51 -1858.224250* 0.0005 FIRE: 5 15:57:51 -1858.224251* 0.0003 FIRE: 6 15:57:51 -1858.224252* 0.0003 FIRE: 7 15:57:51 -1858.224252* 0.0004 FIRE: 8 15:57:51 -1858.224252* 0.0003 FIRE: 9 15:57:51 -1858.224252* 0.0003 FIRE: 10 15:57:51 -1858.224252* 0.0003 FIRE: 11 15:57:51 -1858.224252* 0.0003 FIRE: 12 15:57:51 -1858.224252* 0.0003 FIRE: 13 15:57:51 -1858.224252* 0.0002 FIRE: 14 15:57:51 -1858.224252* 0.0002 FIRE: 15 15:57:51 -1858.224252* 0.0002 FIRE: 16 15:57:51 -1858.224252* 0.0001 FIRE: 17 15:57:51 -1858.224252* 0.0001 FIRE: 18 15:57:51 -1858.224252* 0.0001 FIRE: 19 15:57:51 -1858.224252* 0.0001 FIRE: 20 15:57:51 -1858.224252* 0.0001 Optimization terminated successfully. Current function value: 1.971760 Iterations: 152 Function evaluations: 389 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.9717604645538813 Vacancy Formation Energy (unrelaxed): 2.0666034995222162 Unrelaxed Cell Volume: 5087.55984482122 Relaxed Cell Volume: 5085.55205131883 Relaxation Volume: 2.0077935023900864 Relaxed Cell Vector: [17.19673555040493, 3.420868815291723e-08, 17.196734228301068, 3.8513470625139565e-07, 5.568523687709564e-09, 17.19673493927204] Unrelaxed Cell Vector: [17.198999226093292, 0.0, 17.198999226093292, 0.0, 0.0, 17.198999226093292] Relaxed Cell: [[1.71967356e+01 0.00000000e+00 0.00000000e+00] [3.42086882e-08 1.71967342e+01 0.00000000e+00] [3.85134706e-07 5.56852369e-09 1.71967349e+01]] Unrelaxed Cell: [[17.19899923 0. 0. ] [ 0. 17.19899923 0. ] [ 0. 0. 17.19899923]] Supercell Size: 7 Unrelaxed Cell: [[20.0654991 0. 0. ] [ 0. 20.0654991 0. ] [ 0. 0. 20.0654991]] Unrelaxed Cell Vector: [20.06549909710884, 0.0, 20.06549909710884, 0.0, 0.0, 20.06549909710884] Unrelaxed Cell Energy: -2960.7760202567356 Energy of Unrelaxed Cell With Vacancy: -2960.7760202567356 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:53 -2954.393417* 0.2724 FIRE: 1 15:57:53 -2954.402610* 0.2529 FIRE: 2 15:57:53 -2954.418788* 0.2155 FIRE: 3 15:57:53 -2954.438247* 0.1727 FIRE: 4 15:57:53 -2954.456940* 0.1279 FIRE: 5 15:57:53 -2954.471611* 0.0786 FIRE: 6 15:57:53 -2954.480496* 0.0639 FIRE: 7 15:57:53 -2954.483400* 0.0565 FIRE: 8 15:57:53 -2954.483557* 0.0549 FIRE: 9 15:57:53 -2954.483858* 0.0519 FIRE: 10 15:57:53 -2954.484272* 0.0473 FIRE: 11 15:57:53 -2954.484760* 0.0416 FIRE: 12 15:57:53 -2954.485279* 0.0348 FIRE: 13 15:57:53 -2954.485785* 0.0272 FIRE: 14 15:57:53 -2954.486237* 0.0203 FIRE: 15 15:57:53 -2954.486641* 0.0145 FIRE: 16 15:57:53 -2954.486953* 0.0114 FIRE: 17 15:57:53 -2954.487145* 0.0102 FIRE: 18 15:57:53 -2954.487228* 0.0151 FIRE: 19 15:57:53 -2954.487238* 0.0148 FIRE: 20 15:57:53 -2954.487258* 0.0143 FIRE: 21 15:57:53 -2954.487287* 0.0135 FIRE: 22 15:57:53 -2954.487322* 0.0125 FIRE: 23 15:57:53 -2954.487362* 0.0112 FIRE: 24 15:57:53 -2954.487406* 0.0098 FIRE: 25 15:57:53 -2954.487451* 0.0083 FIRE: 26 15:57:53 -2954.487499* 0.0070 FIRE: 27 15:57:53 -2954.487548* 0.0061 FIRE: 28 15:57:53 -2954.487596* 0.0050 FIRE: 29 15:57:53 -2954.487639* 0.0043 FIRE: 30 15:57:53 -2954.487676* 0.0057 FIRE: 31 15:57:53 -2954.487710* 0.0067 FIRE: 32 15:57:53 -2954.487745* 0.0071 FIRE: 33 15:57:53 -2954.487785* 0.0067 FIRE: 34 15:57:53 -2954.487830* 0.0054 FIRE: 35 15:57:53 -2954.487874* 0.0035 FIRE: 36 15:57:53 -2954.487906* 0.0038 FIRE: 37 15:57:53 -2954.487916* 0.0029 FIRE: 38 15:57:53 -2954.487918* 0.0028 FIRE: 39 15:57:53 -2954.487920* 0.0025 FIRE: 40 15:57:53 -2954.487923* 0.0022 FIRE: 41 15:57:53 -2954.487926* 0.0017 FIRE: 42 15:57:53 -2954.487929* 0.0012 FIRE: 43 15:57:53 -2954.487931* 0.0007 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.971819 Iterations: 366 Function evaluations: 666 Current VFE: 1.9718186935674566 Energy of Supercell: -2960.7760202567356 Unrelaxed Cell Volume: 8078.856605433683 Current Relaxed Cell Volume: 8076.849101650558 Current Relaxation Volume: 2.007503783125685 Current Cell: [[ 2.00638375e+01 0.00000000e+00 0.00000000e+00] [-1.65458126e-07 2.00638366e+01 0.00000000e+00] [-2.28317703e-07 5.89923276e-07 2.00638367e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:57 -2954.488202* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.971819 Iterations: 99 Function evaluations: 263 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:58 -2954.488202* 0.0008 FIRE: 1 15:57:58 -2954.488202* 0.0007 FIRE: 2 15:57:58 -2954.488203* 0.0006 FIRE: 3 15:57:58 -2954.488204* 0.0005 FIRE: 4 15:57:58 -2954.488205* 0.0004 FIRE: 5 15:57:58 -2954.488206* 0.0003 FIRE: 6 15:57:58 -2954.488207* 0.0003 FIRE: 7 15:57:58 -2954.488208* 0.0003 FIRE: 8 15:57:58 -2954.488208* 0.0002 FIRE: 9 15:57:58 -2954.488208* 0.0002 FIRE: 10 15:57:58 -2954.488208* 0.0002 FIRE: 11 15:57:58 -2954.488209* 0.0002 FIRE: 12 15:57:58 -2954.488209* 0.0002 FIRE: 13 15:57:58 -2954.488209* 0.0001 FIRE: 14 15:57:58 -2954.488209* 0.0001 FIRE: 15 15:57:58 -2954.488209* 0.0001 FIRE: 16 15:57:58 -2954.488209* 0.0001 FIRE: 17 15:57:58 -2954.488209* 0.0001 FIRE: 18 15:57:58 -2954.488209* 0.0001 FIRE: 19 15:57:58 -2954.488209* 0.0001 FIRE: 20 15:57:58 -2954.488209* 0.0001 Optimization terminated successfully. Current function value: 1.971811 Iterations: 156 Function evaluations: 389 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.9718112386458415 Vacancy Formation Energy (unrelaxed): 2.0666034995206246 Unrelaxed Cell Volume: 8078.856605433683 Relaxed Cell Volume: 8076.849101650558 Relaxation Volume: 2.007503783125685 Relaxed Cell Vector: [20.063836981183968, -1.6546247735035454e-07, 20.063836243437684, -2.290499003177035e-07, 5.975723438573534e-07, 20.06383672504782] Unrelaxed Cell Vector: [20.06549909710884, 0.0, 20.06549909710884, 0.0, 0.0, 20.06549909710884] Relaxed Cell: [[ 2.00638370e+01 0.00000000e+00 0.00000000e+00] [-1.65462477e-07 2.00638362e+01 0.00000000e+00] [-2.29049900e-07 5.97572344e-07 2.00638367e+01]] Unrelaxed Cell: [[20.0654991 0. 0. ] [ 0. 20.0654991 0. ] [ 0. 0. 20.0654991]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.0666034995151676, 2.0666034995222162, 2.0666034995206246] Formation Energy By Size: [1.9717030421782056, 1.9717604645538813, 1.9718112386458415] Relaxation Volume By Size: [2.001401333998274, 2.0077935023900864, 2.007503783125685] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.0666035 2.0666035] Fitting Results: (array([ 2.06660350e+00, -2.09130104e-09]), 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: [1.97170304 1.97176046] Fitting Results: (array([ 1.97183934, -0.01703741]), 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: [2.00140133 2.0077935 ] Fitting Results: (array([ 2.01657395, -1.89657743]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.0666035 2.0666035] Fitting Results: (array([2.06660350e+00, 9.28401813e-10]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.97176046 1.97181124] Fitting Results: (array([ 1.97189759, -0.02962009]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.0077935 2.00750378] Fitting Results: (array([2.00701103, 0.16901355]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.0666035 2.0666035 2.0666035] Fitting Results: (array([ 2.06660350e+00, -1.21477267e-09]), array([7.5812064e-24]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.97170304 1.97176046 1.97181124] Fitting Results: (array([ 1.97186546, -0.02068971]), array([1.31620307e-10]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.00140133 2.0077935 2.00750378] Fitting Results: (array([ 2.01228692, -1.29701075]), array([3.54703441e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.0666035 2.0666035 2.0666035] Fitting Results: (array([ 2.06660350e+00, 1.71246209e-08, -7.81810892e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.97170304 1.97176046 1.97181124] Fitting Results: (array([ 1.97195867, -0.09710447, 0.32575719]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.00140133 2.0077935 2.00750378] Fitting Results: (array([ 1.99698539, 11.24734931, -53.47678095]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.0666035 2.0666035 2.0666035] Fitting Results: (array([ 2.06660350e+00, 8.31673029e-09, -1.83276518e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.97170304 1.97176046 1.97181124] Fitting Results: (array([ 1.97194191, -0.06040463, 0.76365837]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.00140133 2.0077935 2.00750378] Fitting Results: (array([ 1.99973639, 5.22264895, -125.36328554]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.0666035 2.0666035 2.0666035] Fitting Results: (array([ 2.06660350e+00, 5.40968076e-09, -5.93920654e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.97170304 1.97176046 1.97181124] Fitting Results: (array([ 1.971931 , -0.04829182, 2.47468951]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.00140133 2.0077935 2.00750378] Fitting Results: (array([ 2.00152771, 3.234193 , -406.2486857 ]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[2.0666034995318983, 2.0666034995179174], [2.066603499525631], [2.06660349950326], [2.0666034995072824], [2.0666034995099016]] Formation Energy Fits By Size: [[1.971839341443546, 1.9718975945817738], [1.971865456183963], [1.9719586664202384], [1.971941908501294], [1.9719309966105751]] Relaxation Volume Fits By Size: [[2.016573953477741, 2.007011032250798], [2.0122869191124586], [1.9969853890290015], [1.9997363937589296], [2.0015277058592025]] [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" 2.0666034995179174 "source-unit" "eV" "source-std-uncert-value" 7.4549216151498e-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" [ "bcc" ] } "host-a" { "source-value" 2.8664998710155487 "source-unit" "angstrom" } "host-b" { "source-value" 2.8664998710155487 "source-unit" "angstrom" } "host-c" { "source-value" 2.8664998710155487 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.316000029530793 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.8664998710155487 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8664998710155487 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8664998710155487 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "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" 1.9718975945817738 "source-unit" "eV" "source-std-uncert-value" 6.152515997324922e-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" [ "bcc" ] } "host-a" { "source-value" 2.8664998710155487 "source-unit" "angstrom" } "host-b" { "source-value" 2.8664998710155487 "source-unit" "angstrom" } "host-c" { "source-value" 2.8664998710155487 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.316000029530793 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.8664998710155487 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8664998710155487 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8664998710155487 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.007011032250798 "source-unit" "angstrom^3" "source-std-uncert-value" 0.010031911134356994 } "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" [ "bcc" ] } "host-a" { "source-value" 2.8664998710155487 "source-unit" "angstrom" } "host-b" { "source-value" 2.8664998710155487 "source-unit" "angstrom" } "host-c" { "source-value" 2.8664998710155487 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } ] Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26