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 Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_W__SM_163270462402_000 [3.188193768262863] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.94096884 0. 0. ] [ 0. 15.94096884 0. ] [ 0. 0. 15.94096884]] Unrelaxed Cell Vector: [15.940968841314316, 0.0, 15.940968841314316, 0.0, 0.0, 15.940968841314316] Unrelaxed Cell Energy: -2221.6459395848997 Energy of Unrelaxed Cell With Vacancy: -2221.6459395848997 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:41 -2209.507825* 0.3418 FIRE: 1 18:32:41 -2209.523337* 0.2873 FIRE: 2 18:32:41 -2209.545887* 0.1879 FIRE: 3 18:32:41 -2209.563829* 0.0705 FIRE: 4 18:32:41 -2209.569760* 0.0576 FIRE: 5 18:32:41 -2209.570091* 0.0542 FIRE: 6 18:32:41 -2209.570698* 0.0476 FIRE: 7 18:32:41 -2209.571478* 0.0382 FIRE: 8 18:32:41 -2209.572304* 0.0265 FIRE: 9 18:32:41 -2209.573051* 0.0169 FIRE: 10 18:32:42 -2209.573617* 0.0110 FIRE: 11 18:32:42 -2209.573956* 0.0135 FIRE: 12 18:32:42 -2209.574097* 0.0249 FIRE: 13 18:32:42 -2209.574091* 0.0325 FIRE: 14 18:32:42 -2209.574108* 0.0319 FIRE: 15 18:32:42 -2209.574142* 0.0307 FIRE: 16 18:32:42 -2209.574189* 0.0291 FIRE: 17 18:32:42 -2209.574247* 0.0269 FIRE: 18 18:32:42 -2209.574311* 0.0242 FIRE: 19 18:32:42 -2209.574376* 0.0211 FIRE: 20 18:32:42 -2209.574438* 0.0176 FIRE: 21 18:32:42 -2209.574498* 0.0135 FIRE: 22 18:32:42 -2209.574548* 0.0086 FIRE: 23 18:32:42 -2209.574579* 0.0031 FIRE: 24 18:32:42 -2209.574583* 0.0033 FIRE: 25 18:32:42 -2209.574584* 0.0033 FIRE: 26 18:32:42 -2209.574584* 0.0032 FIRE: 27 18:32:42 -2209.574585* 0.0031 FIRE: 28 18:32:42 -2209.574586* 0.0030 FIRE: 29 18:32:42 -2209.574588* 0.0029 FIRE: 30 18:32:42 -2209.574590* 0.0027 FIRE: 31 18:32:42 -2209.574592* 0.0025 FIRE: 32 18:32:42 -2209.574594* 0.0023 FIRE: 33 18:32:42 -2209.574596* 0.0020 FIRE: 34 18:32:42 -2209.574599* 0.0017 FIRE: 35 18:32:42 -2209.574601* 0.0013 FIRE: 36 18:32:42 -2209.574604* 0.0010 FIRE: 37 18:32:42 -2209.574606* 0.0009 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.178408 Iterations: 375 Function evaluations: 696 Current VFE: 3.1784081323667124 Energy of Supercell: -2221.6459395848997 Unrelaxed Cell Volume: 4050.8311289542307 Current Relaxed Cell Volume: 4045.6726385812376 Current Relaxation Volume: 5.158490372993128 Current Cell: [[1.59341992e+01 0.00000000e+00 0.00000000e+00] [3.86536889e-05 1.59341993e+01 0.00000000e+00] [5.93857862e-05 5.82676349e-05 1.59341996e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:01 -2209.580948* 0.0065 FIRE: 1 18:33:01 -2209.580952* 0.0054 FIRE: 2 18:33:01 -2209.580959* 0.0034 FIRE: 3 18:33:01 -2209.580965* 0.0011 FIRE: 4 18:33:01 -2209.580967* 0.0014 FIRE: 5 18:33:01 -2209.580967* 0.0028 FIRE: 6 18:33:01 -2209.580968* 0.0027 FIRE: 7 18:33:01 -2209.580968* 0.0024 FIRE: 8 18:33:01 -2209.580969* 0.0020 FIRE: 9 18:33:01 -2209.580969* 0.0015 FIRE: 10 18:33:01 -2209.580969* 0.0009 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.178386 Iterations: 346 Function evaluations: 622 Current VFE: 3.1783863044606733 Energy of Supercell: -2221.6459395848997 Unrelaxed Cell Volume: 4050.8311289542307 Current Relaxed Cell Volume: 4045.6610217696366 Current Relaxation Volume: 5.170107184594144 Current Cell: [[ 1.59341845e+01 0.00000000e+00 0.00000000e+00] [-2.79789791e-08 1.59341835e+01 0.00000000e+00] [-3.97520619e-07 1.08303200e-06 1.59341843e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:41 -2209.580970* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.178386 Iterations: 121 Function evaluations: 280 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:07 -2209.580970* 0.0009 FIRE: 1 18:34:07 -2209.580970* 0.0007 FIRE: 2 18:34:07 -2209.580970* 0.0004 FIRE: 3 18:34:07 -2209.580970* 0.0001 FIRE: 4 18:34:07 -2209.580970* 0.0003 FIRE: 5 18:34:07 -2209.580970* 0.0003 FIRE: 6 18:34:07 -2209.580970* 0.0003 FIRE: 7 18:34:07 -2209.580970* 0.0002 FIRE: 8 18:34:08 -2209.580970* 0.0002 FIRE: 9 18:34:08 -2209.580970* 0.0001 FIRE: 10 18:34:08 -2209.580970* 0.0000 FIRE: 11 18:34:08 -2209.580970* 0.0000 FIRE: 12 18:34:08 -2209.580970* 0.0000 FIRE: 13 18:34:08 -2209.580970* 0.0000 FIRE: 14 18:34:08 -2209.580970* 0.0000 FIRE: 15 18:34:08 -2209.580970* 0.0000 FIRE: 16 18:34:08 -2209.580970* 0.0000 FIRE: 17 18:34:08 -2209.580970* 0.0000 FIRE: 18 18:34:08 -2209.580970* 0.0000 FIRE: 19 18:34:08 -2209.580970* 0.0000 FIRE: 20 18:34:09 -2209.580970* 0.0000 Optimization terminated successfully. Current function value: 3.178386 Iterations: 190 Function evaluations: 444 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.1783859744277834 Vacancy Formation Energy (unrelaxed): 3.2515308204256144 Unrelaxed Cell Volume: 4050.8311289542307 Relaxed Cell Volume: 4045.6610217696366 Relaxation Volume: 5.170107184594144 Relaxed Cell Vector: [15.934185143684827, -2.8717112000992707e-08, 15.934185629367807, -4.0830283927155257e-07, 1.0902765524341474e-06, 15.934185998926367] Unrelaxed Cell Vector: [15.940968841314316, 0.0, 15.940968841314316, 0.0, 0.0, 15.940968841314316] Relaxed Cell: [[ 1.59341851e+01 0.00000000e+00 0.00000000e+00] [-2.87171120e-08 1.59341856e+01 0.00000000e+00] [-4.08302839e-07 1.09027655e-06 1.59341860e+01]] Unrelaxed Cell: [[15.94096884 0. 0. ] [ 0. 15.94096884 0. ] [ 0. 0. 15.94096884]] Supercell Size: 6 Unrelaxed Cell: [[19.12916261 0. 0. ] [ 0. 19.12916261 0. ] [ 0. 0. 19.12916261]] Unrelaxed Cell Vector: [19.12916260957718, 0.0, 19.12916260957718, 0.0, 0.0, 19.12916260957718] Unrelaxed Cell Energy: -3839.004183602683 Energy of Unrelaxed Cell With Vacancy: -3839.004183602683 ========== 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 18:34:38 -3826.922074* 0.0705 FIRE: 4 18:34:38 -3826.928046* 0.0576 FIRE: 5 18:34:38 -3826.928393* 0.0542 FIRE: 6 18:34:38 -3826.929033* 0.0476 FIRE: 7 18:34:38 -3826.929870* 0.0382 FIRE: 8 18:34:38 -3826.930782* 0.0265 FIRE: 9 18:34:38 -3826.931647* 0.0193 FIRE: 10 18:34:38 -3826.932369* 0.0135 FIRE: 11 18:34:38 -3826.932898* 0.0134 FIRE: 12 18:34:38 -3826.933268* 0.0250 FIRE: 13 18:34:38 -3826.933495* 0.0331 FIRE: 14 18:34:39 -3826.933640* 0.0357 FIRE: 15 18:34:39 -3826.933753* 0.0317 FIRE: 16 18:34:39 -3826.933779* 0.0309 FIRE: 17 18:34:39 -3826.933829* 0.0293 FIRE: 18 18:34:39 -3826.933898* 0.0269 FIRE: 19 18:34:39 -3826.933980* 0.0238 FIRE: 20 18:34:39 -3826.934066* 0.0200 FIRE: 21 18:34:39 -3826.934149* 0.0158 FIRE: 22 18:34:40 -3826.934221* 0.0112 FIRE: 23 18:34:40 -3826.934280* 0.0059 FIRE: 24 18:34:40 -3826.934316* 0.0016 FIRE: 25 18:34:40 -3826.934317* 0.0058 FIRE: 26 18:34:40 -3826.934317* 0.0057 FIRE: 27 18:34:40 -3826.934318* 0.0056 FIRE: 28 18:34:40 -3826.934319* 0.0054 FIRE: 29 18:34:40 -3826.934321* 0.0051 FIRE: 30 18:34:40 -3826.934322* 0.0048 FIRE: 31 18:34:40 -3826.934324* 0.0044 FIRE: 32 18:34:41 -3826.934326* 0.0040 FIRE: 33 18:34:41 -3826.934328* 0.0034 FIRE: 34 18:34:41 -3826.934330* 0.0028 FIRE: 35 18:34:41 -3826.934332* 0.0020 FIRE: 36 18:34:41 -3826.934334* 0.0012 FIRE: 37 18:34:41 -3826.934336* 0.0005 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.179587 Iterations: 288 Function evaluations: 544 Current VFE: 3.1795867178229855 Energy of Supercell: -3839.004183602683 Unrelaxed Cell Volume: 6999.836190832916 Current Relaxed Cell Volume: 6994.678648881742 Current Relaxation Volume: 5.157541951173698 Current Cell: [[ 1.91244628e+01 0.00000000e+00 0.00000000e+00] [ 1.56621185e-06 1.91244621e+01 0.00000000e+00] [-2.73994511e-05 1.19375780e-04 1.91244649e+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 -3826.938014* 0.0025 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: 225 Function evaluations: 451 Current VFE: 3.179581974508892 Energy of Supercell: -3839.004183602683 Unrelaxed Cell Volume: 6999.836190832916 Current Relaxed Cell Volume: 6994.675869711191 Current Relaxation Volume: 5.1603211217252465 Current Cell: [[1.91244608e+01 0.00000000e+00 0.00000000e+00] [4.03524459e-06 1.91244608e+01 0.00000000e+00] [4.48249159e-08 4.11602657e-07 1.91244607e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:29 -3826.938018* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.179582 Iterations: 136 Function evaluations: 303 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:43 -3826.938018* 0.0005 FIRE: 1 18:35:43 -3826.938018* 0.0004 FIRE: 2 18:35:43 -3826.938019* 0.0003 FIRE: 3 18:35:43 -3826.938019* 0.0002 FIRE: 4 18:35:43 -3826.938020* 0.0002 FIRE: 5 18:35:43 -3826.938020* 0.0001 FIRE: 6 18:35:43 -3826.938020* 0.0001 FIRE: 7 18:35:43 -3826.938020* 0.0001 FIRE: 8 18:35:43 -3826.938020* 0.0001 FIRE: 9 18:35:43 -3826.938020* 0.0001 FIRE: 10 18:35:43 -3826.938020* 0.0001 FIRE: 11 18:35:43 -3826.938020* 0.0001 FIRE: 12 18:35:43 -3826.938020* 0.0001 FIRE: 13 18:35:43 -3826.938020* 0.0000 FIRE: 14 18:35:43 -3826.938020* 0.0000 FIRE: 15 18:35:43 -3826.938020* 0.0000 FIRE: 16 18:35:43 -3826.938020* 0.0000 FIRE: 17 18:35:43 -3826.938020* 0.0000 FIRE: 18 18:35:43 -3826.938020* 0.0000 FIRE: 19 18:35:43 -3826.938020* 0.0000 FIRE: 20 18:35:43 -3826.938020* 0.0000 Optimization terminated successfully. Current function value: 3.179580 Iterations: 166 Function evaluations: 411 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.1795795981215633 Vacancy Formation Energy (unrelaxed): 3.251530820422431 Unrelaxed Cell Volume: 6999.836190832916 Relaxed Cell Volume: 6994.675869711191 Relaxation Volume: 5.1603211217252465 Relaxed Cell Vector: [19.124459597670945, 4.139444524974702e-06, 19.124459463149478, 4.448728516964161e-08, 4.142027553398675e-07, 19.124459977112807] Unrelaxed Cell Vector: [19.12916260957718, 0.0, 19.12916260957718, 0.0, 0.0, 19.12916260957718] Relaxed Cell: [[1.91244596e+01 0.00000000e+00 0.00000000e+00] [4.13944452e-06 1.91244595e+01 0.00000000e+00] [4.44872852e-08 4.14202755e-07 1.91244600e+01]] Unrelaxed Cell: [[19.12916261 0. 0. ] [ 0. 19.12916261 0. ] [ 0. 0. 19.12916261]] Supercell Size: 7 Unrelaxed Cell: [[22.31735638 0. 0. ] [ 0. 22.31735638 0. ] [ 0. 0. 22.31735638]] Unrelaxed Cell Vector: [22.317356377840042, 0.0, 22.317356377840042, 0.0, 0.0, 22.317356377840042] Unrelaxed Cell Energy: -6096.196458223505 Energy of Unrelaxed Cell With Vacancy: -6096.196458223505 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:56 -6084.058344* 0.3418 FIRE: 1 18:35:56 -6084.073856* 0.2873 FIRE: 2 18:35:56 -6084.096406* 0.1879 FIRE: 3 18:35:56 -6084.114349* 0.0705 FIRE: 4 18:35:56 -6084.120322* 0.0576 FIRE: 5 18:35:57 -6084.120669* 0.0542 FIRE: 6 18:35:57 -6084.121311* 0.0476 FIRE: 7 18:35:57 -6084.122152* 0.0382 FIRE: 8 18:35:57 -6084.123074* 0.0265 FIRE: 9 18:35:57 -6084.123956* 0.0197 FIRE: 10 18:35:57 -6084.124708* 0.0141 FIRE: 11 18:35:57 -6084.125285* 0.0133 FIRE: 12 18:35:57 -6084.125736* 0.0250 FIRE: 13 18:35:57 -6084.126084* 0.0332 FIRE: 14 18:35:57 -6084.126386* 0.0362 FIRE: 15 18:35:57 -6084.126675* 0.0325 FIRE: 16 18:35:57 -6084.126899* 0.0216 FIRE: 17 18:35:57 -6084.126935* 0.0090 FIRE: 18 18:35:57 -6084.126952* 0.0088 FIRE: 19 18:35:57 -6084.126985* 0.0082 FIRE: 20 18:35:57 -6084.127031* 0.0075 FIRE: 21 18:35:57 -6084.127084* 0.0065 FIRE: 22 18:35:57 -6084.127142* 0.0055 FIRE: 23 18:35:57 -6084.127198* 0.0045 FIRE: 24 18:35:57 -6084.127249* 0.0035 FIRE: 25 18:35:57 -6084.127296* 0.0028 FIRE: 26 18:35:58 -6084.127332* 0.0030 FIRE: 27 18:35:58 -6084.127353* 0.0034 FIRE: 28 18:35:58 -6084.127357* 0.0040 FIRE: 29 18:35:58 -6084.127358* 0.0040 FIRE: 30 18:35:58 -6084.127359* 0.0039 FIRE: 31 18:35:58 -6084.127361* 0.0037 FIRE: 32 18:35:58 -6084.127363* 0.0034 FIRE: 33 18:35:58 -6084.127365* 0.0032 FIRE: 34 18:35:58 -6084.127368* 0.0028 FIRE: 35 18:35:58 -6084.127370* 0.0024 FIRE: 36 18:35:58 -6084.127372* 0.0020 FIRE: 37 18:35:58 -6084.127374* 0.0014 FIRE: 38 18:35:58 -6084.127376* 0.0008 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.180181 Iterations: 318 Function evaluations: 600 Current VFE: 3.1801805757640977 Energy of Supercell: -6096.196458223505 Unrelaxed Cell Volume: 11115.4806178504 Current Relaxed Cell Volume: 11110.324824160327 Current Relaxation Volume: 5.155793690073551 Current Cell: [[2.23139067e+01 0.00000000e+00 0.00000000e+00] [3.23044889e-05 2.23139052e+01 0.00000000e+00] [3.47447412e-05 3.21693152e-05 2.23139040e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:36:27 -6084.129694* 0.0013 FIRE: 1 18:36:27 -6084.129694* 0.0010 FIRE: 2 18:36:27 -6084.129695* 0.0006 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.180180 Iterations: 224 Function evaluations: 453 Current VFE: 3.1801798490369038 Energy of Supercell: -6096.196458223505 Unrelaxed Cell Volume: 11115.4806178504 Current Relaxed Cell Volume: 11110.324396593556 Current Relaxation Volume: 5.156221256844219 Current Cell: [[ 2.23139048e+01 0.00000000e+00 0.00000000e+00] [ 1.48377194e-06 2.23139064e+01 0.00000000e+00] [-2.26868492e-06 7.11215755e-06 2.23139038e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:36:48 -6084.129695* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.180180 Iterations: 123 Function evaluations: 305 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:37:09 -6084.129695* 0.0006 FIRE: 1 18:37:09 -6084.129695* 0.0005 FIRE: 2 18:37:09 -6084.129695* 0.0003 FIRE: 3 18:37:09 -6084.129695* 0.0001 FIRE: 4 18:37:09 -6084.129695* 0.0002 FIRE: 5 18:37:09 -6084.129695* 0.0003 FIRE: 6 18:37:09 -6084.129695* 0.0003 FIRE: 7 18:37:09 -6084.129695* 0.0003 FIRE: 8 18:37:09 -6084.129695* 0.0002 FIRE: 9 18:37:09 -6084.129695* 0.0002 FIRE: 10 18:37:09 -6084.129695* 0.0001 FIRE: 11 18:37:09 -6084.129695* 0.0000 FIRE: 12 18:37:09 -6084.129695* 0.0000 FIRE: 13 18:37:09 -6084.129695* 0.0001 FIRE: 14 18:37:09 -6084.129695* 0.0001 FIRE: 15 18:37:09 -6084.129695* 0.0001 FIRE: 16 18:37:09 -6084.129695* 0.0001 FIRE: 17 18:37:09 -6084.129695* 0.0001 FIRE: 18 18:37:10 -6084.129695* 0.0000 FIRE: 19 18:37:10 -6084.129695* 0.0000 FIRE: 20 18:37:10 -6084.129695* 0.0000 Optimization terminated successfully. Current function value: 3.180179 Iterations: 175 Function evaluations: 415 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.1801793834401906 Vacancy Formation Energy (unrelaxed): 3.2515308204328903 Unrelaxed Cell Volume: 11115.4806178504 Relaxed Cell Volume: 11110.324396593556 Relaxation Volume: 5.156221256844219 Relaxed Cell Vector: [22.313903852370437, 1.5022039307735095e-06, 22.313903911529437, -2.316352781926089e-06, 7.058795323846973e-06, 22.313904129025573] Unrelaxed Cell Vector: [22.317356377840042, 0.0, 22.317356377840042, 0.0, 0.0, 22.317356377840042] Relaxed Cell: [[ 2.23139039e+01 0.00000000e+00 0.00000000e+00] [ 1.50220393e-06 2.23139039e+01 0.00000000e+00] [-2.31635278e-06 7.05879532e-06 2.23139041e+01]] Unrelaxed Cell: [[22.31735638 0. 0. ] [ 0. 22.31735638 0. ] [ 0. 0. 22.31735638]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.2515308204256144, 3.251530820422431, 3.2515308204328903] Formation Energy By Size: [3.1783859744277834, 3.1795795981215633, 3.1801793834401906] Relaxation Volume By Size: [5.170107184594144, 5.1603211217252465, 5.156221256844219] [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: [3.25153082 3.25153082] Fitting Results: (array([3.25153082e+00, 9.44560721e-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: [3.17838597 3.1795796 ] Fitting Results: (array([ 3.18121919, -0.35415208]), 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: [5.17010718 5.16032112] Fitting Results: (array([5.14687873, 2.90355711]), 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: [3.25153082 3.25153082] Fitting Results: (array([ 3.25153082e+00, -6.10129257e-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([ 3.18119949, -0.34989681]), 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: [5.16032112 5.15622126] Fitting Results: (array([5.14924826, 2.3917385 ]), 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: [3.25153082 3.25153082 3.25153082] Fitting Results: (array([ 3.25153082e+00, -1.10083259e-09]), array([4.12717178e-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([ 3.18121036, -0.35291693]), array([1.505332e-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: [5.17010718 5.16032112 5.15622126] Fitting Results: (array([5.14794098, 2.7549946 ]), array([2.1777544e-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: [3.25153082 3.25153082 3.25153082] Fitting Results: (array([ 3.25153082e+00, -4.38908125e-08, 1.82414278e-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([ 3.18117884, -0.32707458, -0.11016628]), 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: [5.17010718 5.16032112 5.15622126] Fitting Results: (array([ 5.15173244, -0.3532863 , 13.2506446 ]), 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: [3.25153082 3.25153082 3.25153082] Fitting Results: (array([ 3.25153082e+00, -2.33399988e-08, 4.27625837e-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([ 3.1811845 , -0.33948593, -0.25825802]), 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: [5.17010718 5.16032112 5.15622126] Fitting Results: (array([ 5.15105079, 1.13953286, 31.06290831]), 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: [3.25153082 3.25153082 3.25153082] Fitting Results: (array([ 3.25153082e+00, -1.65571904e-08, 1.38575209e-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([ 3.18118819, -0.3435823 , -0.83690356]), 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: [5.17010718 5.16032112 5.15622126] Fitting Results: (array([ 5.15060693, 1.63223871, 100.66157423]), 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: [[3.251530820418058, 3.2515308204506783], [3.251530820432683], [3.2515308204848767], [3.251530820475493], [3.2515308204693847]] Formation Energy Fits By Size: [[3.1812191911075254, 3.181199490753762], [3.1812103594867702], [3.1811788371570726], [3.181184504438555], [3.181188194679356]] Relaxation Volume Fits By Size: [[5.146878727674564, 5.14924825830641], [5.147940982503109], [5.151732443646248], [5.151050791061101], [5.150606934127424]] [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" 3.2515308204506783 "source-unit" "eV" "source-std-uncert-value" 4.65596714439863e-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" 3.188193768262863 "source-unit" "angstrom" } "host-b" { "source-value" 3.188193768262863 "source-unit" "angstrom" } "host-c" { "source-value" 3.188193768262863 "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" 8.886583758339357 "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" 3.188193768262863 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.188193768262863 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.188193768262863 "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" 3.181199490753762 "source-unit" "eV" "source-std-uncert-value" 2.065884402636071e-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" 3.188193768262863 "source-unit" "angstrom" } "host-b" { "source-value" 3.188193768262863 "source-unit" "angstrom" } "host-c" { "source-value" 3.188193768262863 "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" 8.886583758339357 "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" 3.188193768262863 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.188193768262863 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.188193768262863 "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" 5.14924825830641 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0029299648105411405 } "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" 3.188193768262863 "source-unit" "angstrom" } "host-b" { "source-value" 3.188193768262863 "source-unit" "angstrom" } "host-c" { "source-value" 3.188193768262863 "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" ] } } ]