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 model_Fe_PF_DudarevDerlet__MO_135034229282_001 [2.86649985611] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.33249928 0. 0. ] [ 0. 14.33249928 0. ] [ 0. 0. 14.33249928]] Unrelaxed Cell Vector: [14.33249928055, 0.0, 14.33249928055, 0.0, 0.0, 14.33249928055] Unrelaxed Cell Energy: -1079.00000738 Energy of Unrelaxed Cell With Vacancy: -1079.00000738 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:03 -1072.617404 0.2724 FIRE: 1 21:55:03 -1072.626597 0.2529 FIRE: 2 21:55:03 -1072.642775 0.2155 FIRE: 3 21:55:03 -1072.662234 0.1727 FIRE: 4 21:55:03 -1072.680926 0.1279 FIRE: 5 21:55:03 -1072.695594 0.0786 FIRE: 6 21:55:03 -1072.704473 0.0639 FIRE: 7 21:55:03 -1072.707374 0.0566 FIRE: 8 21:55:04 -1072.707533 0.0550 FIRE: 9 21:55:04 -1072.707835 0.0519 FIRE: 10 21:55:04 -1072.708252 0.0474 FIRE: 11 21:55:04 -1072.708744 0.0417 FIRE: 12 21:55:04 -1072.709267 0.0349 FIRE: 13 21:55:04 -1072.709775 0.0273 FIRE: 14 21:55:04 -1072.710229 0.0202 FIRE: 15 21:55:04 -1072.710632 0.0141 FIRE: 16 21:55:04 -1072.710936 0.0108 FIRE: 17 21:55:04 -1072.711107 0.0100 FIRE: 18 21:55:04 -1072.711153 0.0152 FIRE: 19 21:55:04 -1072.711162 0.0149 FIRE: 20 21:55:04 -1072.711179 0.0144 FIRE: 21 21:55:04 -1072.711203 0.0136 FIRE: 22 21:55:04 -1072.711234 0.0126 FIRE: 23 21:55:04 -1072.711268 0.0114 FIRE: 24 21:55:04 -1072.711305 0.0100 FIRE: 25 21:55:04 -1072.711342 0.0084 FIRE: 26 21:55:04 -1072.711380 0.0069 FIRE: 27 21:55:04 -1072.711418 0.0060 FIRE: 28 21:55:04 -1072.711452 0.0049 FIRE: 29 21:55:04 -1072.711478 0.0039 FIRE: 30 21:55:04 -1072.711494 0.0053 FIRE: 31 21:55:04 -1072.711504 0.0061 FIRE: 32 21:55:04 -1072.711511 0.0064 FIRE: 33 21:55:04 -1072.711519 0.0061 FIRE: 34 21:55:04 -1072.711529 0.0054 FIRE: 35 21:55:04 -1072.711539 0.0047 FIRE: 36 21:55:04 -1072.711542 0.0048 FIRE: 37 21:55:04 -1072.711544 0.0047 FIRE: 38 21:55:04 -1072.711546 0.0044 FIRE: 39 21:55:04 -1072.711549 0.0039 FIRE: 40 21:55:04 -1072.711553 0.0034 FIRE: 41 21:55:04 -1072.711556 0.0027 FIRE: 42 21:55:04 -1072.711560 0.0020 FIRE: 43 21:55:04 -1072.711563 0.0013 FIRE: 44 21:55:04 -1072.711566 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.971711 Iterations: 481 Function evaluations: 839 Current VFE: 1.97171105514 Energy of Supercell: -1079.00000738 Unrelaxed Cell Volume: 2944.18967908 Current Relaxed Cell Volume: 2942.20017376 Current Relaxation Volume: 1.98950532072 Current Cell: [[ 1.43292700e+01 0.00000000e+00 0.00000000e+00] [-9.17266794e-09 1.43292708e+01 0.00000000e+00] [ 3.30605200e-09 2.49562125e-07 1.43292699e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:21 -1072.712296 0.0027 FIRE: 1 21:55:21 -1072.712298 0.0025 FIRE: 2 21:55:21 -1072.712299 0.0020 FIRE: 3 21:55:21 -1072.712301 0.0013 FIRE: 4 21:55:21 -1072.712303 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.971705 Iterations: 142 Function evaluations: 325 Current VFE: 1.97170465335 Energy of Supercell: -1079.00000738 Unrelaxed Cell Volume: 2944.18967908 Current Relaxed Cell Volume: 2942.18824067 Current Relaxation Volume: 2.00143841308 Current Cell: [[ 1.43292512e+01 0.00000000e+00 0.00000000e+00] [-9.44130244e-09 1.43292507e+01 0.00000000e+00] [ 3.39526512e-09 2.46822561e-07 1.43292506e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:27 -1072.712303 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.971705 Iterations: 98 Function evaluations: 257 Step Time Energy fmax FIRE: 0 21:55:32 -1072.712303 0.0008 FIRE: 1 21:55:32 -1072.712303 0.0007 FIRE: 2 21:55:32 -1072.712303 0.0006 FIRE: 3 21:55:32 -1072.712304 0.0005 FIRE: 4 21:55:32 -1072.712304 0.0005 FIRE: 5 21:55:32 -1072.712304 0.0003 FIRE: 6 21:55:32 -1072.712304 0.0002 FIRE: 7 21:55:32 -1072.712304 0.0001 FIRE: 8 21:55:32 -1072.712304 0.0001 FIRE: 9 21:55:32 -1072.712304 0.0001 FIRE: 10 21:55:32 -1072.712304 0.0001 FIRE: 11 21:55:32 -1072.712304 0.0001 FIRE: 12 21:55:32 -1072.712304 0.0001 FIRE: 13 21:55:32 -1072.712304 0.0001 FIRE: 14 21:55:32 -1072.712304 0.0000 FIRE: 15 21:55:32 -1072.712304 0.0001 FIRE: 16 21:55:32 -1072.712304 0.0000 FIRE: 17 21:55:32 -1072.712304 0.0000 FIRE: 18 21:55:32 -1072.712304 0.0000 FIRE: 19 21:55:32 -1072.712304 0.0000 Optimization terminated successfully. Current function value: 1.971703 Iterations: 194 Function evaluations: 460 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.97170304163 Vacancy Formation Energy (unrelaxed): 2.06660349237 Unrelaxed Cell Volume: 2944.18967908 Relaxed Cell Volume: 2942.18824067 Relaxation Volume: 2.00143841308 Relaxed Cell Vector: [14.329241145976562, -9.323336698214643e-09, 14.329240719982105, 3.4775951832354397e-09, 2.5257116497208665e-07, 14.329240522671224] Unrelaxed Cell Vector: [14.33249928055, 0.0, 14.33249928055, 0.0, 0.0, 14.33249928055] Relaxed Cell: [[ 1.43292411e+01 0.00000000e+00 0.00000000e+00] [-9.32333670e-09 1.43292407e+01 0.00000000e+00] [ 3.47759518e-09 2.52571165e-07 1.43292405e+01]] Unrelaxed Cell: [[14.33249928 0. 0. ] [ 0. 14.33249928 0. ] [ 0. 0. 14.33249928]] Supercell Size: 6 Unrelaxed Cell: [[17.19899914 0. 0. ] [ 0. 17.19899914 0. ] [ 0. 0. 17.19899914]] Unrelaxed Cell Vector: [17.19899913666, 0.0, 17.19899913666, 0.0, 0.0, 17.19899913666] Unrelaxed Cell Energy: -1864.51201276 Energy of Unrelaxed Cell With Vacancy: -1864.51201276 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:41 -1858.129409 0.2724 FIRE: 1 21:55:41 -1858.138603 0.2529 FIRE: 2 21:55:41 -1858.154780 0.2155 FIRE: 3 21:55:41 -1858.174239 0.1727 FIRE: 4 21:55:41 -1858.192932 0.1279 FIRE: 5 21:55:41 -1858.207604 0.0786 FIRE: 6 21:55:41 -1858.216488 0.0639 FIRE: 7 21:55:41 -1858.219391 0.0565 FIRE: 8 21:55:41 -1858.219549 0.0549 FIRE: 9 21:55:41 -1858.219849 0.0519 FIRE: 10 21:55:41 -1858.220263 0.0473 FIRE: 11 21:55:41 -1858.220752 0.0416 FIRE: 12 21:55:41 -1858.221272 0.0348 FIRE: 13 21:55:41 -1858.221777 0.0272 FIRE: 14 21:55:41 -1858.222230 0.0203 FIRE: 15 21:55:41 -1858.222635 0.0145 FIRE: 16 21:55:41 -1858.222948 0.0114 FIRE: 17 21:55:41 -1858.223140 0.0102 FIRE: 18 21:55:41 -1858.223221 0.0151 FIRE: 19 21:55:41 -1858.223231 0.0148 FIRE: 20 21:55:41 -1858.223250 0.0143 FIRE: 21 21:55:41 -1858.223278 0.0135 FIRE: 22 21:55:41 -1858.223313 0.0125 FIRE: 23 21:55:41 -1858.223352 0.0112 FIRE: 24 21:55:41 -1858.223394 0.0098 FIRE: 25 21:55:41 -1858.223437 0.0082 FIRE: 26 21:55:41 -1858.223483 0.0070 FIRE: 27 21:55:42 -1858.223530 0.0061 FIRE: 28 21:55:42 -1858.223574 0.0050 FIRE: 29 21:55:42 -1858.223613 0.0043 FIRE: 30 21:55:42 -1858.223645 0.0057 FIRE: 31 21:55:42 -1858.223673 0.0067 FIRE: 32 21:55:42 -1858.223699 0.0070 FIRE: 33 21:55:42 -1858.223728 0.0066 FIRE: 34 21:55:42 -1858.223760 0.0053 FIRE: 35 21:55:42 -1858.223790 0.0034 FIRE: 36 21:55:42 -1858.223806 0.0040 FIRE: 37 21:55:42 -1858.223801 0.0033 FIRE: 38 21:55:42 -1858.223803 0.0031 FIRE: 39 21:55:42 -1858.223805 0.0029 FIRE: 40 21:55:42 -1858.223808 0.0025 FIRE: 41 21:55:42 -1858.223811 0.0020 FIRE: 42 21:55:42 -1858.223814 0.0015 FIRE: 43 21:55:42 -1858.223816 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.971767 Iterations: 273 Function evaluations: 536 Current VFE: 1.97176705829 Energy of Supercell: -1864.51201276 Unrelaxed Cell Volume: 5087.55976546 Current Relaxed Cell Volume: 5085.55375403 Current Relaxation Volume: 2.00601142855 Current Cell: [[1.71967389e+01 0.00000000e+00 0.00000000e+00] [2.84928366e-05 1.71967362e+01 0.00000000e+00] [2.90390838e-05 3.52974278e-05 1.71967398e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:58 -1858.224246 0.0012 FIRE: 1 21:55:58 -1858.224246 0.0011 FIRE: 2 21:55:58 -1858.224247 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.971765 Iterations: 266 Function evaluations: 510 Current VFE: 1.97176527946 Energy of Supercell: -1864.51201276 Unrelaxed Cell Volume: 5087.55976546 Current Relaxed Cell Volume: 5085.55207177 Current Relaxation Volume: 2.00769368856 Current Cell: [[ 1.71967368e+01 0.00000000e+00 0.00000000e+00] [-3.62900140e-07 1.71967364e+01 0.00000000e+00] [ 2.68860189e-07 -2.93337659e-07 1.71967361e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:56:13 -1858.224247 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.971765 Iterations: 108 Function evaluations: 270 Step Time Energy fmax FIRE: 0 21:56:21 -1858.224247 0.0009 FIRE: 1 21:56:21 -1858.224248 0.0008 FIRE: 2 21:56:21 -1858.224249 0.0007 FIRE: 3 21:56:21 -1858.224249 0.0006 FIRE: 4 21:56:21 -1858.224250 0.0005 FIRE: 5 21:56:21 -1858.224251 0.0003 FIRE: 6 21:56:21 -1858.224252 0.0003 FIRE: 7 21:56:21 -1858.224252 0.0004 FIRE: 8 21:56:21 -1858.224252 0.0003 FIRE: 9 21:56:21 -1858.224252 0.0003 FIRE: 10 21:56:21 -1858.224252 0.0003 FIRE: 11 21:56:21 -1858.224252 0.0003 FIRE: 12 21:56:21 -1858.224252 0.0003 FIRE: 13 21:56:21 -1858.224252 0.0002 FIRE: 14 21:56:21 -1858.224252 0.0002 FIRE: 15 21:56:21 -1858.224252 0.0002 FIRE: 16 21:56:21 -1858.224252 0.0001 FIRE: 17 21:56:21 -1858.224252 0.0001 FIRE: 18 21:56:21 -1858.224252 0.0001 FIRE: 19 21:56:22 -1858.224252 0.0001 Optimization terminated successfully. Current function value: 1.971760 Iterations: 181 Function evaluations: 436 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.97176046501 Vacancy Formation Energy (unrelaxed): 2.06660349237 Unrelaxed Cell Volume: 5087.55976546 Relaxed Cell Volume: 5085.55207177 Relaxation Volume: 2.00769368856 Relaxed Cell Vector: [17.19673458872373, -3.571025335462374e-07, 17.196734803258174, 2.7749406966398894e-07, -3.017522615323503e-07, 17.196734876449632] Unrelaxed Cell Vector: [17.19899913666, 0.0, 17.19899913666, 0.0, 0.0, 17.19899913666] Relaxed Cell: [[ 1.71967346e+01 0.00000000e+00 0.00000000e+00] [-3.57102534e-07 1.71967348e+01 0.00000000e+00] [ 2.77494070e-07 -3.01752262e-07 1.71967349e+01]] Unrelaxed Cell: [[17.19899914 0. 0. ] [ 0. 17.19899914 0. ] [ 0. 0. 17.19899914]] Supercell Size: 7 Unrelaxed Cell: [[20.06549899 0. 0. ] [ 0. 20.06549899 0. ] [ 0. 0. 20.06549899]] Unrelaxed Cell Vector: [20.06549899277, 0.0, 20.06549899277, 0.0, 0.0, 20.06549899277] Unrelaxed Cell Energy: -2960.77602026 Energy of Unrelaxed Cell With Vacancy: -2960.77602026 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:56:35 -2954.393417 0.2724 FIRE: 1 21:56:35 -2954.402610 0.2529 FIRE: 2 21:56:35 -2954.418788 0.2155 FIRE: 3 21:56:35 -2954.438247 0.1727 FIRE: 4 21:56:35 -2954.456940 0.1279 FIRE: 5 21:56:35 -2954.471611 0.0786 FIRE: 6 21:56:35 -2954.480496 0.0639 FIRE: 7 21:56:35 -2954.483400 0.0565 FIRE: 8 21:56:35 -2954.483557 0.0549 FIRE: 9 21:56:35 -2954.483858 0.0519 FIRE: 10 21:56:35 -2954.484272 0.0473 FIRE: 11 21:56:35 -2954.484760 0.0416 FIRE: 12 21:56:35 -2954.485279 0.0348 FIRE: 13 21:56:35 -2954.485785 0.0272 FIRE: 14 21:56:35 -2954.486237 0.0203 FIRE: 15 21:56:35 -2954.486641 0.0145 FIRE: 16 21:56:35 -2954.486953 0.0114 FIRE: 17 21:56:35 -2954.487145 0.0102 FIRE: 18 21:56:35 -2954.487228 0.0151 FIRE: 19 21:56:35 -2954.487238 0.0148 FIRE: 20 21:56:35 -2954.487258 0.0143 FIRE: 21 21:56:35 -2954.487287 0.0135 FIRE: 22 21:56:35 -2954.487322 0.0125 FIRE: 23 21:56:35 -2954.487362 0.0112 FIRE: 24 21:56:35 -2954.487406 0.0098 FIRE: 25 21:56:35 -2954.487451 0.0083 FIRE: 26 21:56:35 -2954.487499 0.0070 FIRE: 27 21:56:35 -2954.487548 0.0061 FIRE: 28 21:56:35 -2954.487596 0.0050 FIRE: 29 21:56:35 -2954.487639 0.0043 FIRE: 30 21:56:36 -2954.487676 0.0057 FIRE: 31 21:56:36 -2954.487711 0.0067 FIRE: 32 21:56:36 -2954.487745 0.0071 FIRE: 33 21:56:36 -2954.487785 0.0067 FIRE: 34 21:56:36 -2954.487830 0.0054 FIRE: 35 21:56:36 -2954.487874 0.0035 FIRE: 36 21:56:36 -2954.487906 0.0038 FIRE: 37 21:56:36 -2954.487916 0.0029 FIRE: 38 21:56:36 -2954.487918 0.0028 FIRE: 39 21:56:36 -2954.487920 0.0025 FIRE: 40 21:56:36 -2954.487923 0.0022 FIRE: 41 21:56:36 -2954.487926 0.0017 FIRE: 42 21:56:36 -2954.487929 0.0012 FIRE: 43 21:56:36 -2954.487931 0.0007 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.971819 Iterations: 358 Function evaluations: 652 Current VFE: 1.97181869221 Energy of Supercell: -2960.77602026 Unrelaxed Cell Volume: 8078.85647941 Current Relaxed Cell Volume: 8076.85004053 Current Relaxation Volume: 2.00643887406 Current Cell: [[ 2.00638382e+01 0.00000000e+00 0.00000000e+00] [ 1.22127071e-06 2.00638385e+01 0.00000000e+00] [-1.00870825e-06 -1.01461316e-06 2.00638364e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:57:06 -2954.488202 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.971819 Iterations: 111 Function evaluations: 285 Step Time Energy fmax FIRE: 0 21:57:18 -2954.488202 0.0008 FIRE: 1 21:57:18 -2954.488202 0.0007 FIRE: 2 21:57:18 -2954.488203 0.0006 FIRE: 3 21:57:18 -2954.488204 0.0005 FIRE: 4 21:57:19 -2954.488205 0.0004 FIRE: 5 21:57:19 -2954.488206 0.0003 FIRE: 6 21:57:19 -2954.488207 0.0003 FIRE: 7 21:57:19 -2954.488208 0.0003 FIRE: 8 21:57:19 -2954.488208 0.0002 FIRE: 9 21:57:19 -2954.488208 0.0002 FIRE: 10 21:57:19 -2954.488208 0.0002 FIRE: 11 21:57:19 -2954.488209 0.0002 FIRE: 12 21:57:19 -2954.488209 0.0002 FIRE: 13 21:57:19 -2954.488209 0.0001 FIRE: 14 21:57:19 -2954.488209 0.0001 FIRE: 15 21:57:19 -2954.488209 0.0001 FIRE: 16 21:57:19 -2954.488209 0.0001 FIRE: 17 21:57:19 -2954.488209 0.0001 FIRE: 18 21:57:19 -2954.488209 0.0001 FIRE: 19 21:57:19 -2954.488209 0.0001 Optimization terminated successfully. Current function value: 1.971811 Iterations: 173 Function evaluations: 428 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.97181123741 Vacancy Formation Energy (unrelaxed): 2.06660349237 Unrelaxed Cell Volume: 8078.85647941 Relaxed Cell Volume: 8076.85004053 Relaxation Volume: 2.00643887406 Relaxed Cell Vector: [20.06383654111788, 1.2342335674185057e-06, 20.06383680771413, -1.0383473442132347e-06, -1.013980261583871e-06, 20.063835595741246] Unrelaxed Cell Vector: [20.06549899277, 0.0, 20.06549899277, 0.0, 0.0, 20.06549899277] Relaxed Cell: [[ 2.00638365e+01 0.00000000e+00 0.00000000e+00] [ 1.23423357e-06 2.00638368e+01 0.00000000e+00] [-1.03834734e-06 -1.01398026e-06 2.00638356e+01]] Unrelaxed Cell: [[20.06549899 0. 0. ] [ 0. 20.06549899 0. ] [ 0. 0. 20.06549899]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.066603492371769, 2.0666034923722236, 2.0666034923665393] Formation Energy By Size: [1.971703041625915, 1.9717604650115845, 1.971811237412112] Relaxation Volume By Size: [2.001438413084543, 2.0076936885634495, 2.0064388740565846] [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: [2.06660349 2.06660349] Fitting Results: (array([ 2.06660349e+00, -1.34910625e-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: [1.97170304 1.97176047] Fitting Results: (array([ 1.97183934, -0.01703771]), 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: [2.00143841 2.00769369] Fitting Results: (array([ 2.0162861 , -1.85596086]), 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: [2.06660349 2.06660349] Fitting Results: (array([2.06660349e+00, 3.31608714e-09]), 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: [1.97176047 1.97181124] Fitting Results: (array([ 1.97189759, -0.0296191 ]), 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: [2.00769369 2.00643887] Fitting Results: (array([2.0043047 , 0.73202124]), 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: [2.06660349 2.06660349 2.06660349] Fitting Results: (array([2.06660349e+00, 8.66640749e-10]), array([9.90181091e-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 1.97176047 1.97181124] Fitting Results: (array([ 1.97186546, -0.02068963]), array([1.31593395e-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: [2.00143841 2.00769369 2.00643887] Fitting Results: (array([ 2.01091487, -1.10476284]), array([5.56800064e-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: [2.06660349 2.06660349 2.06660349] Fitting Results: (array([ 2.06660349e+00, 2.18257646e-08, -8.93490359e-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 1.97176047 1.97181124] Fitting Results: (array([ 1.97195866, -0.09709658, 0.32572388]), 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: [2.00143841 2.00769369 2.00643887] Fitting Results: (array([ 1.99174356, 14.612085 , -67.00114037]), 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: [2.06660349 2.06660349 2.06660349] Fitting Results: (array([ 2.06660349e+00, 1.17596919e-08, -2.09457048e-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 1.97176047 1.97181124] Fitting Results: (array([ 1.9719419 , -0.06040049, 0.76358029]), 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: [2.00143841 2.00769369 2.00643887] Fitting Results: (array([ 1.9951903 , 7.06372874, -157.06785157]), 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: [2.06660349 2.06660349 2.06660349] Fitting Results: (array([ 2.06660349e+00, 8.43737854e-09, -6.78760534e-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 1.97176047 1.97181124] Fitting Results: (array([ 1.97193099, -0.04828892, 2.47443651]), 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: [2.00143841 2.00769369 2.00643887] Fitting Results: (array([ 1.99743463, 4.57238925, -508.98959763]), 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: [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([2.066603492372849, 2.066603492356871]) list([2.066603492365687]) list([2.0666034923401204]) list([2.0666034923447167]) list([2.0666034923477103])] Formation Energy Fits By Size: [list([1.9718393432886032, 1.9718975904712774]) list([1.97186545535916]) list([1.9719586560660136]) list([1.971941899860328]) list([1.971930989085195])] Relaxation Volume Fits By Size: [list([2.016286099935574, 2.004304701351996]) list([2.0109148680438764]) list([1.9917435576756615]) list([1.9951902956955991]) list([1.9974346333568243])] [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" 2.066603492356871 "source-unit" "eV" "source-std-uncert-value" 7.454797469127417e-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" 2.86649985611 "source-unit" "angstrom" } "host-b" { "source-value" 2.86649985611 "source-unit" "angstrom" } "host-c" { "source-value" 2.86649985611 "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" 4.316000029530788 "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" 2.86649985611 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.86649985611 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.86649985611 "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" 1.9718975904712774 "source-unit" "eV" "source-std-uncert-value" 6.151894720968748e-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" 2.86649985611 "source-unit" "angstrom" } "host-b" { "source-value" 2.86649985611 "source-unit" "angstrom" } "host-c" { "source-value" 2.86649985611 "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" 4.316000029530788 "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" 2.86649985611 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.86649985611 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.86649985611 "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" 2.004304701351996 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01267539878351244 } "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" 2.86649985611 "source-unit" "angstrom" } "host-b" { "source-value" 2.86649985611 "source-unit" "angstrom" } "host-c" { "source-value" 2.86649985611 "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" ] } } ] Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000