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: W bcc MEAM_LAMMPS_ParkFellingerLenosky_2012_W__MO_560940542741_002 [3.188193798065185] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.94096899 0. 0. ] [ 0. 15.94096899 0. ] [ 0. 0. 15.94096899]] Unrelaxed Cell Vector: [15.940968990325926, 0.0, 15.940968990325926, 0.0, 0.0, 15.940968990325926] Unrelaxed Cell Energy: -2221.645939584881 Energy of Unrelaxed Cell With Vacancy: -2221.645939584881 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:31 -2209.507825* 0.3418 FIRE: 1 18:33:31 -2209.523337* 0.2873 FIRE: 2 18:33:31 -2209.545887* 0.1879 FIRE: 3 18:33:31 -2209.563828* 0.0705 FIRE: 4 18:33:31 -2209.569760* 0.0576 FIRE: 5 18:33:31 -2209.570091* 0.0542 FIRE: 6 18:33:31 -2209.570697* 0.0476 FIRE: 7 18:33:31 -2209.571477* 0.0382 FIRE: 8 18:33:31 -2209.572304* 0.0265 FIRE: 9 18:33:31 -2209.573051* 0.0169 FIRE: 10 18:33:31 -2209.573617* 0.0110 FIRE: 11 18:33:31 -2209.573956* 0.0135 FIRE: 12 18:33:31 -2209.574097* 0.0249 FIRE: 13 18:33:31 -2209.574091* 0.0325 FIRE: 14 18:33:31 -2209.574108* 0.0319 FIRE: 15 18:33:31 -2209.574142* 0.0307 FIRE: 16 18:33:31 -2209.574189* 0.0291 FIRE: 17 18:33:31 -2209.574247* 0.0269 FIRE: 18 18:33:31 -2209.574310* 0.0242 FIRE: 19 18:33:31 -2209.574376* 0.0211 FIRE: 20 18:33:31 -2209.574438* 0.0176 FIRE: 21 18:33:31 -2209.574498* 0.0135 FIRE: 22 18:33:31 -2209.574548* 0.0086 FIRE: 23 18:33:31 -2209.574578* 0.0031 FIRE: 24 18:33:31 -2209.574583* 0.0033 FIRE: 25 18:33:31 -2209.574583* 0.0033 FIRE: 26 18:33:31 -2209.574584* 0.0032 FIRE: 27 18:33:31 -2209.574585* 0.0031 FIRE: 28 18:33:31 -2209.574586* 0.0030 FIRE: 29 18:33:31 -2209.574588* 0.0029 FIRE: 30 18:33:31 -2209.574589* 0.0027 FIRE: 31 18:33:32 -2209.574591* 0.0025 FIRE: 32 18:33:32 -2209.574593* 0.0023 FIRE: 33 18:33:32 -2209.574596* 0.0020 FIRE: 34 18:33:32 -2209.574598* 0.0017 FIRE: 35 18:33:32 -2209.574601* 0.0013 FIRE: 36 18:33:32 -2209.574604* 0.0010 FIRE: 37 18:33:32 -2209.574606* 0.0009 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.178408 Iterations: 383 Function evaluations: 697 Current VFE: 3.178408094805036 Energy of Supercell: -2221.645939584881 Unrelaxed Cell Volume: 4050.8312425522613 Current Relaxed Cell Volume: 4045.6726361212573 Current Relaxation Volume: 5.158606431004046 Current Cell: [[1.59341990e+01 0.00000000e+00 0.00000000e+00] [3.72281787e-05 1.59341986e+01 0.00000000e+00] [2.89419864e-05 3.74111275e-05 1.59342004e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:48 -2209.580948* 0.0065 FIRE: 1 18:33:48 -2209.580952* 0.0054 FIRE: 2 18:33:48 -2209.580959* 0.0034 FIRE: 3 18:33:48 -2209.580965* 0.0011 FIRE: 4 18:33:48 -2209.580967* 0.0014 FIRE: 5 18:33:48 -2209.580967* 0.0028 FIRE: 6 18:33:48 -2209.580968* 0.0027 FIRE: 7 18:33:48 -2209.580968* 0.0024 FIRE: 8 18:33:48 -2209.580969* 0.0020 FIRE: 9 18:33:48 -2209.580969* 0.0015 FIRE: 10 18:33:48 -2209.580969* 0.0009 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.178386 Iterations: 311 Function evaluations: 579 Current VFE: 3.178386304414289 Energy of Supercell: -2221.645939584881 Unrelaxed Cell Volume: 4050.8312425522613 Current Relaxed Cell Volume: 4045.66105461718 Current Relaxation Volume: 5.1701879350812305 Current Cell: [[ 1.59341839e+01 0.00000000e+00 0.00000000e+00] [-7.10528856e-07 1.59341834e+01 0.00000000e+00] [-1.46057232e-06 4.32207110e-07 1.59341851e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:07 -2209.580970* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.178386 Iterations: 134 Function evaluations: 306 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:20 -2209.580970* 0.0009 FIRE: 1 18:34:20 -2209.580970* 0.0007 FIRE: 2 18:34:20 -2209.580970* 0.0004 FIRE: 3 18:34:20 -2209.580970* 0.0001 FIRE: 4 18:34:20 -2209.580970* 0.0003 FIRE: 5 18:34:20 -2209.580970* 0.0003 FIRE: 6 18:34:20 -2209.580970* 0.0003 FIRE: 7 18:34:20 -2209.580970* 0.0002 FIRE: 8 18:34:20 -2209.580970* 0.0002 FIRE: 9 18:34:20 -2209.580970* 0.0001 FIRE: 10 18:34:20 -2209.580970* 0.0000 FIRE: 11 18:34:20 -2209.580970* 0.0000 FIRE: 12 18:34:20 -2209.580970* 0.0000 FIRE: 13 18:34:20 -2209.580970* 0.0000 FIRE: 14 18:34:20 -2209.580970* 0.0000 FIRE: 15 18:34:20 -2209.580970* 0.0000 FIRE: 16 18:34:20 -2209.580970* 0.0000 FIRE: 17 18:34:20 -2209.580970* 0.0000 FIRE: 18 18:34:20 -2209.580970* 0.0000 FIRE: 19 18:34:20 -2209.580970* 0.0000 FIRE: 20 18:34:20 -2209.580970* 0.0000 Optimization terminated successfully. Current function value: 3.178386 Iterations: 176 Function evaluations: 420 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.1783859743859466 Vacancy Formation Energy (unrelaxed): 3.2515310623252844 Unrelaxed Cell Volume: 4050.8312425522613 Relaxed Cell Volume: 4045.66105461718 Relaxation Volume: 5.1701879350812305 Relaxed Cell Vector: [15.934185736783444, -7.310028670220306e-07, 15.934185605525904, -1.436866854629067e-06, 4.3744900315397664e-07, 15.934185677151511] Unrelaxed Cell Vector: [15.940968990325926, 0.0, 15.940968990325926, 0.0, 0.0, 15.940968990325926] Relaxed Cell: [[ 1.59341857e+01 0.00000000e+00 0.00000000e+00] [-7.31002867e-07 1.59341856e+01 0.00000000e+00] [-1.43686685e-06 4.37449003e-07 1.59341857e+01]] Unrelaxed Cell: [[15.94096899 0. 0. ] [ 0. 15.94096899 0. ] [ 0. 0. 15.94096899]] Supercell Size: 6 Unrelaxed Cell: [[19.12916279 0. 0. ] [ 0. 19.12916279 0. ] [ 0. 0. 19.12916279]] Unrelaxed Cell Vector: [19.12916278839111, 0.0, 19.12916278839111, 0.0, 0.0, 19.12916278839111] Unrelaxed Cell Energy: -3839.004183602728 Energy of Unrelaxed Cell With Vacancy: -3839.004183602728 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:37 -3826.866069* 0.3418 FIRE: 1 18:34:37 -3826.881581* 0.2873 FIRE: 2 18:34:37 -3826.904131* 0.1879 FIRE: 3 18:34:37 -3826.922074* 0.0705 FIRE: 4 18:34:37 -3826.928046* 0.0576 FIRE: 5 18:34:37 -3826.928393* 0.0542 FIRE: 6 18:34:37 -3826.929033* 0.0476 FIRE: 7 18:34:37 -3826.929870* 0.0382 FIRE: 8 18:34:37 -3826.930781* 0.0265 FIRE: 9 18:34:37 -3826.931647* 0.0193 FIRE: 10 18:34:37 -3826.932369* 0.0135 FIRE: 11 18:34:37 -3826.932898* 0.0134 FIRE: 12 18:34:37 -3826.933267* 0.0250 FIRE: 13 18:34:38 -3826.933494* 0.0331 FIRE: 14 18:34:38 -3826.933639* 0.0357 FIRE: 15 18:34:38 -3826.933753* 0.0317 FIRE: 16 18:34:38 -3826.933779* 0.0309 FIRE: 17 18:34:38 -3826.933829* 0.0293 FIRE: 18 18:34:38 -3826.933898* 0.0269 FIRE: 19 18:34:38 -3826.933979* 0.0238 FIRE: 20 18:34:38 -3826.934066* 0.0200 FIRE: 21 18:34:38 -3826.934148* 0.0158 FIRE: 22 18:34:38 -3826.934221* 0.0112 FIRE: 23 18:34:38 -3826.934280* 0.0059 FIRE: 24 18:34:38 -3826.934315* 0.0016 FIRE: 25 18:34:38 -3826.934317* 0.0058 FIRE: 26 18:34:38 -3826.934317* 0.0057 FIRE: 27 18:34:38 -3826.934318* 0.0056 FIRE: 28 18:34:38 -3826.934319* 0.0054 FIRE: 29 18:34:38 -3826.934320* 0.0051 FIRE: 30 18:34:38 -3826.934322* 0.0048 FIRE: 31 18:34:38 -3826.934324* 0.0044 FIRE: 32 18:34:39 -3826.934326* 0.0040 FIRE: 33 18:34:39 -3826.934328* 0.0034 FIRE: 34 18:34:39 -3826.934330* 0.0028 FIRE: 35 18:34:39 -3826.934332* 0.0020 FIRE: 36 18:34:39 -3826.934334* 0.0012 FIRE: 37 18:34:39 -3826.934336* 0.0005 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.179587 Iterations: 367 Function evaluations: 669 Current VFE: 3.1795865871563365 Energy of Supercell: -3839.004183602728 Unrelaxed Cell Volume: 6999.836387130301 Current Relaxed Cell Volume: 6994.679280977918 Current Relaxation Volume: 5.157106152382767 Current Cell: [[ 1.91244635e+01 0.00000000e+00 0.00000000e+00] [-3.12813400e-05 1.91244645e+01 0.00000000e+00] [ 1.87788798e-05 -4.28044246e-06 1.91244636e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:12 -3826.938013* 0.0030 FIRE: 1 18:35:12 -3826.938015* 0.0024 FIRE: 2 18:35:12 -3826.938016* 0.0014 FIRE: 3 18:35:12 -3826.938018* 0.0005 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.179582 Iterations: 231 Function evaluations: 462 Current VFE: 3.179581975353358 Energy of Supercell: -3839.004183602728 Unrelaxed Cell Volume: 6999.836387130301 Current Relaxed Cell Volume: 6994.676109252802 Current Relaxation Volume: 5.160277877498629 Current Cell: [[ 1.91244607e+01 0.00000000e+00 0.00000000e+00] [-5.77860799e-07 1.91244609e+01 0.00000000e+00] [ 1.77970206e-06 -9.44413622e-06 1.91244612e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:41 -3826.938018* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.179582 Iterations: 109 Function evaluations: 270 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:57 -3826.938018* 0.0005 FIRE: 1 18:35:57 -3826.938018* 0.0004 FIRE: 2 18:35:57 -3826.938019* 0.0003 FIRE: 3 18:35:57 -3826.938019* 0.0002 FIRE: 4 18:35:57 -3826.938020* 0.0002 FIRE: 5 18:35:57 -3826.938020* 0.0001 FIRE: 6 18:35:57 -3826.938020* 0.0001 FIRE: 7 18:35:57 -3826.938020* 0.0001 FIRE: 8 18:35:57 -3826.938020* 0.0001 FIRE: 9 18:35:57 -3826.938020* 0.0001 FIRE: 10 18:35:57 -3826.938020* 0.0001 FIRE: 11 18:35:57 -3826.938020* 0.0001 FIRE: 12 18:35:57 -3826.938020* 0.0001 FIRE: 13 18:35:57 -3826.938020* 0.0000 FIRE: 14 18:35:57 -3826.938020* 0.0000 FIRE: 15 18:35:57 -3826.938020* 0.0000 FIRE: 16 18:35:57 -3826.938020* 0.0000 FIRE: 17 18:35:57 -3826.938020* 0.0000 FIRE: 18 18:35:57 -3826.938020* 0.0000 FIRE: 19 18:35:57 -3826.938020* 0.0000 FIRE: 20 18:35:57 -3826.938020* 0.0000 Optimization terminated successfully. Current function value: 3.179580 Iterations: 155 Function evaluations: 398 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.1795795987745805 Vacancy Formation Energy (unrelaxed): 3.2515310623252844 Unrelaxed Cell Volume: 6999.836387130301 Relaxed Cell Volume: 6994.676109252802 Relaxation Volume: 5.160277877498629 Relaxed Cell Vector: [19.12445979436007, -6.019242096057097e-07, 19.124459765163927, 1.8128171152480961e-06, -8.941410004870876e-06, 19.124459682027393] Unrelaxed Cell Vector: [19.12916278839111, 0.0, 19.12916278839111, 0.0, 0.0, 19.12916278839111] Relaxed Cell: [[ 1.91244598e+01 0.00000000e+00 0.00000000e+00] [-6.01924210e-07 1.91244598e+01 0.00000000e+00] [ 1.81281712e-06 -8.94141000e-06 1.91244597e+01]] Unrelaxed Cell: [[19.12916279 0. 0. ] [ 0. 19.12916279 0. ] [ 0. 0. 19.12916279]] Supercell Size: 7 Unrelaxed Cell: [[22.31735659 0. 0. ] [ 0. 22.31735659 0. ] [ 0. 0. 22.31735659]] Unrelaxed Cell Vector: [22.317356586456295, 0.0, 22.317356586456295, 0.0, 0.0, 22.317356586456295] Unrelaxed Cell Energy: -6096.196458217733 Energy of Unrelaxed Cell With Vacancy: -6096.196458217733 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:36:11 -6084.058343* 0.3418 FIRE: 1 18:36:11 -6084.073856* 0.2873 FIRE: 2 18:36:11 -6084.096406* 0.1879 FIRE: 3 18:36:11 -6084.114348* 0.0705 FIRE: 4 18:36:11 -6084.120321* 0.0576 FIRE: 5 18:36:11 -6084.120669* 0.0542 FIRE: 6 18:36:11 -6084.121311* 0.0476 FIRE: 7 18:36:11 -6084.122152* 0.0382 FIRE: 8 18:36:11 -6084.123073* 0.0265 FIRE: 9 18:36:11 -6084.123956* 0.0197 FIRE: 10 18:36:11 -6084.124708* 0.0141 FIRE: 11 18:36:11 -6084.125285* 0.0133 FIRE: 12 18:36:11 -6084.125736* 0.0250 FIRE: 13 18:36:11 -6084.126083* 0.0332 FIRE: 14 18:36:12 -6084.126386* 0.0362 FIRE: 15 18:36:12 -6084.126675* 0.0325 FIRE: 16 18:36:12 -6084.126899* 0.0216 FIRE: 17 18:36:12 -6084.126934* 0.0090 FIRE: 18 18:36:12 -6084.126952* 0.0088 FIRE: 19 18:36:12 -6084.126985* 0.0082 FIRE: 20 18:36:12 -6084.127030* 0.0075 FIRE: 21 18:36:12 -6084.127084* 0.0065 FIRE: 22 18:36:12 -6084.127142* 0.0055 FIRE: 23 18:36:12 -6084.127198* 0.0045 FIRE: 24 18:36:12 -6084.127249* 0.0035 FIRE: 25 18:36:12 -6084.127296* 0.0028 FIRE: 26 18:36:12 -6084.127332* 0.0030 FIRE: 27 18:36:12 -6084.127353* 0.0034 FIRE: 28 18:36:12 -6084.127357* 0.0040 FIRE: 29 18:36:12 -6084.127357* 0.0040 FIRE: 30 18:36:12 -6084.127359* 0.0039 FIRE: 31 18:36:12 -6084.127360* 0.0037 FIRE: 32 18:36:12 -6084.127362* 0.0034 FIRE: 33 18:36:12 -6084.127365* 0.0032 FIRE: 34 18:36:12 -6084.127367* 0.0028 FIRE: 35 18:36:12 -6084.127370* 0.0024 FIRE: 36 18:36:12 -6084.127372* 0.0020 FIRE: 37 18:36:12 -6084.127374* 0.0014 FIRE: 38 18:36:12 -6084.127375* 0.0008 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.180181 Iterations: 225 Function evaluations: 462 Current VFE: 3.180180568364449 Energy of Supercell: -6096.196458217733 Unrelaxed Cell Volume: 11115.480929563377 Current Relaxed Cell Volume: 11110.324632713717 Current Relaxation Volume: 5.156296849660066 Current Cell: [[2.23139054e+01 0.00000000e+00 0.00000000e+00] [4.12030829e-05 2.23139061e+01 0.00000000e+00] [2.95476235e-05 2.37433587e-05 2.23139040e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:36:40 -6084.129694* 0.0013 FIRE: 1 18:36:40 -6084.129694* 0.0010 FIRE: 2 18:36:40 -6084.129695* 0.0006 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.180180 Iterations: 278 Function evaluations: 508 Current VFE: 3.180179842574944 Energy of Supercell: -6096.196458217733 Unrelaxed Cell Volume: 11115.480929563377 Current Relaxed Cell Volume: 11110.32402824573 Current Relaxation Volume: 5.156901317646771 Current Cell: [[ 2.23139050e+01 0.00000000e+00 0.00000000e+00] [-1.00232810e-06 2.23139049e+01 0.00000000e+00] [ 1.88918344e-07 -6.36387085e-07 2.23139043e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:37:01 -6084.129695* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.180180 Iterations: 99 Function evaluations: 265 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:37:16 -6084.129695* 0.0006 FIRE: 1 18:37:16 -6084.129695* 0.0005 FIRE: 2 18:37:16 -6084.129695* 0.0003 FIRE: 3 18:37:16 -6084.129695* 0.0001 FIRE: 4 18:37:16 -6084.129695* 0.0002 FIRE: 5 18:37:16 -6084.129695* 0.0003 FIRE: 6 18:37:16 -6084.129695* 0.0003 FIRE: 7 18:37:16 -6084.129695* 0.0003 FIRE: 8 18:37:16 -6084.129695* 0.0002 FIRE: 9 18:37:16 -6084.129695* 0.0002 FIRE: 10 18:37:16 -6084.129695* 0.0001 FIRE: 11 18:37:17 -6084.129695* 0.0000 FIRE: 12 18:37:17 -6084.129695* 0.0000 FIRE: 13 18:37:17 -6084.129695* 0.0001 FIRE: 14 18:37:17 -6084.129695* 0.0001 FIRE: 15 18:37:17 -6084.129695* 0.0001 FIRE: 16 18:37:17 -6084.129695* 0.0001 FIRE: 17 18:37:17 -6084.129695* 0.0001 FIRE: 18 18:37:17 -6084.129695* 0.0000 FIRE: 19 18:37:17 -6084.129695* 0.0000 FIRE: 20 18:37:17 -6084.129695* 0.0000 Optimization terminated successfully. Current function value: 3.180179 Iterations: 158 Function evaluations: 402 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.1801793769718643 Vacancy Formation Energy (unrelaxed): 3.2515310623102778 Unrelaxed Cell Volume: 11115.480929563377 Relaxed Cell Volume: 11110.32402824573 Relaxation Volume: 5.156901317646771 Relaxed Cell Vector: [22.313903193767914, -9.757813604534576e-07, 22.313903864799087, 1.9013061647374098e-07, -6.53915988432315e-07, 22.31390422737801] Unrelaxed Cell Vector: [22.317356586456295, 0.0, 22.317356586456295, 0.0, 0.0, 22.317356586456295] Relaxed Cell: [[ 2.23139032e+01 0.00000000e+00 0.00000000e+00] [-9.75781360e-07 2.23139039e+01 0.00000000e+00] [ 1.90130616e-07 -6.53915988e-07 2.23139042e+01]] Unrelaxed Cell: [[22.31735659 0. 0. ] [ 0. 22.31735659 0. ] [ 0. 0. 22.31735659]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.2515310623252844, 3.2515310623252844, 3.2515310623102778] Formation Energy By Size: [3.1783859743859466, 3.1795795987745805, 3.1801793769718643] Relaxation Volume By Size: [5.1701879350812305, 5.160277877498629, 5.156901317646771] [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: [3.25153106 3.25153106] Fitting Results: (array([3.25153106e+00, 3.78535806e-18]), 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: [3.17838597 3.1795796 ] Fitting Results: (array([ 3.18121919, -0.35415229]), 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: [5.17018794 5.16027788] Fitting Results: (array([5.14666516, 2.94034676]), 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: [3.25153106 3.25153106] Fitting Results: (array([3.25153106e+00, 8.75423557e-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: [3.1795796 3.18017938] Fitting Results: (array([ 3.18119947, -0.34989265]), 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: [5.16027788 5.15690132] Fitting Results: (array([5.15115851, 1.96978399]), 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: [3.25153106 3.25153106 3.25153106] Fitting Results: (array([3.25153106e+00, 2.54111266e-09]), array([6.37134678e-23]), 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: [3.17838597 3.1795796 3.18017938] Fitting Results: (array([ 3.18121035, -0.35291587]), array([1.50841873e-11]), 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: [5.17018794 5.16027788 5.15690132] Fitting Results: (array([5.14867952, 2.65862733]), array([7.83112214e-07]), 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: [3.25153106 3.25153106 3.25153106] Fitting Results: (array([ 3.25153106e+00, 5.57067999e-08, -2.26646062e-07]), 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: [3.17838597 3.1795796 3.18017938] Fitting Results: (array([ 3.1811788 , -0.32704704, -0.11027918]), 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: [5.17018794 5.16027788 5.15690132] Fitting Results: (array([ 5.15586927, -3.23561258, 25.12722652]), 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: [3.25153106 3.25153106 3.25153106] Fitting Results: (array([ 3.25153106e+00, 3.01728282e-08, -5.31316480e-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: [3.17838597 3.1795796 3.18017938] Fitting Results: (array([ 3.18118447, -0.33947111, -0.25852266]), 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: [5.17018794 5.16027788 5.15690132] Fitting Results: (array([ 5.15457665, -0.40477632, 58.90466137]), 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: [3.25153106 3.25153106 3.25153106] Fitting Results: (array([ 3.25153106e+00, 2.17453256e-08, -1.72176902e-06]), 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: [3.17838597 3.1795796 3.18017938] Fitting Results: (array([ 3.18118816, -0.34357168, -0.83776117]), 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: [5.17018794 5.16027788 5.15690132] Fitting Results: (array([ 5.15373497, 0.52954288, 190.8847647 ]), 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: [[3.251531062325285, 3.251531062284755], [3.2515310623071154], [3.251531062242263], [3.2515310622539233], [3.2515310622615163]] Formation Energy Fits By Size: [[3.181219192715012, 3.1811994721735437], [3.1812103520441575], [3.181178797412327], [3.1811844705012895], [3.1811881645236206]] Relaxation Volume Fits By Size: [[5.146665161039014, 5.1511585071900665], [5.148679517207754], [5.155869273316173], [5.154576654019057], [5.153734967139069]] [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" 3.251531062284755 "source-unit" "eV" "source-std-uncert-value" 4.6560308158580544e-07 } "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" 3.188193798065185 "source-unit" "angstrom" } "host-b" { "source-value" 3.188193798065185 "source-unit" "angstrom" } "host-c" { "source-value" 3.188193798065185 "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" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.88658375833935 "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" 3.188193798065185 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.188193798065185 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.188193798065185 "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" [ "W" ] } } { "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" 3.1811994721735437 "source-unit" "eV" "source-std-uncert-value" 2.0680003326883005e-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" 3.188193798065185 "source-unit" "angstrom" } "host-b" { "source-value" 3.188193798065185 "source-unit" "angstrom" } "host-c" { "source-value" 3.188193798065185 "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" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.88658375833935 "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" 3.188193798065185 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.188193798065185 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.188193798065185 "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" [ "W" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.1511585071900665 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004940014877712049 } "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" 3.188193798065185 "source-unit" "angstrom" } "host-b" { "source-value" 3.188193798065185 "source-unit" "angstrom" } "host-c" { "source-value" 3.188193798065185 "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" [ "W" ] } } ]