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 EAM_Dynamo_Ackland_2003_W__MO_141627196590_005 [3.165200009942055] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.82600005 0. 0. ] [ 0. 15.82600005 0. ] [ 0. 0. 15.82600005]] Unrelaxed Cell Vector: [15.826000049710276, 0.0, 15.826000049710276, 0.0, 0.0, 15.826000049710276] Unrelaxed Cell Energy: -2227.4999526664396 Energy of Unrelaxed Cell With Vacancy: -2227.4999526664396 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:06 -2214.814570* 0.4073 FIRE: 1 18:33:06 -2214.836373* 0.3526 FIRE: 2 18:33:06 -2214.869268* 0.2544 FIRE: 3 18:33:06 -2214.898202* 0.1313 FIRE: 4 18:33:06 -2214.912080* 0.0775 FIRE: 5 18:33:06 -2214.909395* 0.1089 FIRE: 6 18:33:06 -2214.909868* 0.1044 FIRE: 7 18:33:06 -2214.910733* 0.0957 FIRE: 8 18:33:06 -2214.911848* 0.0831 FIRE: 9 18:33:06 -2214.913035* 0.0676 FIRE: 10 18:33:06 -2214.914116* 0.0517 FIRE: 11 18:33:06 -2214.914951* 0.0357 FIRE: 12 18:33:06 -2214.915465* 0.0187 FIRE: 13 18:33:06 -2214.915670* 0.0188 FIRE: 14 18:33:06 -2214.915680* 0.0184 FIRE: 15 18:33:06 -2214.915698* 0.0177 FIRE: 16 18:33:06 -2214.915723* 0.0166 FIRE: 17 18:33:06 -2214.915754* 0.0153 FIRE: 18 18:33:06 -2214.915788* 0.0136 FIRE: 19 18:33:06 -2214.915823* 0.0117 FIRE: 20 18:33:06 -2214.915856* 0.0097 FIRE: 21 18:33:06 -2214.915888* 0.0075 FIRE: 22 18:33:06 -2214.915916* 0.0051 FIRE: 23 18:33:06 -2214.915934* 0.0058 FIRE: 24 18:33:06 -2214.915941* 0.0068 FIRE: 25 18:33:06 -2214.915942* 0.0068 FIRE: 26 18:33:06 -2214.915942* 0.0067 FIRE: 27 18:33:06 -2214.915943* 0.0065 FIRE: 28 18:33:06 -2214.915944* 0.0063 FIRE: 29 18:33:06 -2214.915945* 0.0061 FIRE: 30 18:33:06 -2214.915947* 0.0058 FIRE: 31 18:33:06 -2214.915948* 0.0054 FIRE: 32 18:33:06 -2214.915950* 0.0050 FIRE: 33 18:33:06 -2214.915952* 0.0045 FIRE: 34 18:33:06 -2214.915953* 0.0039 FIRE: 35 18:33:06 -2214.915955* 0.0031 FIRE: 36 18:33:06 -2214.915957* 0.0023 FIRE: 37 18:33:06 -2214.915958* 0.0014 FIRE: 38 18:33:06 -2214.915959* 0.0014 FIRE: 39 18:33:06 -2214.915960* 0.0017 FIRE: 40 18:33:06 -2214.915960* 0.0018 FIRE: 41 18:33:06 -2214.915960* 0.0016 FIRE: 42 18:33:06 -2214.915960* 0.0015 FIRE: 43 18:33:06 -2214.915960* 0.0015 FIRE: 44 18:33:06 -2214.915960* 0.0014 FIRE: 45 18:33:06 -2214.915961* 0.0013 FIRE: 46 18:33:06 -2214.915961* 0.0011 FIRE: 47 18:33:06 -2214.915961* 0.0010 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.672888 Iterations: 364 Function evaluations: 666 Current VFE: 3.6728882648540093 Energy of Supercell: -2227.4999526664396 Unrelaxed Cell Volume: 3963.8160173276433 Current Relaxed Cell Volume: 3961.698027333765 Current Relaxation Volume: 2.117989993878382 Current Cell: [[ 1.58231809e+01 0.00000000e+00 0.00000000e+00] [ 1.01789050e-05 1.58231809e+01 0.00000000e+00] [ 4.82490314e-07 -4.11591861e-06 1.58231805e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:10 -2214.917065* 0.0045 FIRE: 1 18:33:10 -2214.917066* 0.0037 FIRE: 2 18:33:10 -2214.917069* 0.0023 FIRE: 3 18:33:10 -2214.917070* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.672883 Iterations: 139 Function evaluations: 318 Current VFE: 3.6728825438349304 Energy of Supercell: -2227.4999526664396 Unrelaxed Cell Volume: 3963.8160173276433 Current Relaxed Cell Volume: 3961.6889655275018 Current Relaxation Volume: 2.127051800141544 Current Cell: [[ 1.58231689e+01 0.00000000e+00 0.00000000e+00] [ 1.00425129e-05 1.58231682e+01 0.00000000e+00] [ 4.95266695e-07 -4.18244156e-06 1.58231691e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:11 -2214.917070* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.672883 Iterations: 167 Function evaluations: 350 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:14 -2214.917070* 0.0009 FIRE: 1 18:33:14 -2214.917071* 0.0008 FIRE: 2 18:33:14 -2214.917071* 0.0006 FIRE: 3 18:33:14 -2214.917071* 0.0005 FIRE: 4 18:33:15 -2214.917071* 0.0004 FIRE: 5 18:33:15 -2214.917071* 0.0003 FIRE: 6 18:33:15 -2214.917071* 0.0002 FIRE: 7 18:33:15 -2214.917071* 0.0002 FIRE: 8 18:33:15 -2214.917071* 0.0002 FIRE: 9 18:33:15 -2214.917071* 0.0001 FIRE: 10 18:33:15 -2214.917071* 0.0001 FIRE: 11 18:33:15 -2214.917071* 0.0001 FIRE: 12 18:33:15 -2214.917071* 0.0001 FIRE: 13 18:33:15 -2214.917071* 0.0001 FIRE: 14 18:33:15 -2214.917071* 0.0001 FIRE: 15 18:33:15 -2214.917071* 0.0001 FIRE: 16 18:33:15 -2214.917071* 0.0001 FIRE: 17 18:33:15 -2214.917071* 0.0001 FIRE: 18 18:33:15 -2214.917071* 0.0001 FIRE: 19 18:33:15 -2214.917071* 0.0001 FIRE: 20 18:33:15 -2214.917071* 0.0000 Optimization terminated successfully. Current function value: 3.672882 Iterations: 189 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.6728815630381177 Vacancy Formation Energy (unrelaxed): 3.775382576294305 Unrelaxed Cell Volume: 3963.8160173276433 Relaxed Cell Volume: 3961.6889655275018 Relaxation Volume: 2.127051800141544 Relaxed Cell Vector: [15.823165899494168, 9.736945317620235e-06, 15.823165544828, 5.1212228849459e-07, -4.24366565109707e-06, 15.823164848111144] Unrelaxed Cell Vector: [15.826000049710276, 0.0, 15.826000049710276, 0.0, 0.0, 15.826000049710276] Relaxed Cell: [[ 1.58231659e+01 0.00000000e+00 0.00000000e+00] [ 9.73694532e-06 1.58231655e+01 0.00000000e+00] [ 5.12122288e-07 -4.24366565e-06 1.58231648e+01]] Unrelaxed Cell: [[15.82600005 0. 0. ] [ 0. 15.82600005 0. ] [ 0. 0. 15.82600005]] Supercell Size: 6 Unrelaxed Cell: [[18.99120006 0. 0. ] [ 0. 18.99120006 0. ] [ 0. 0. 18.99120006]] Unrelaxed Cell Vector: [18.991200059652332, 0.0, 18.991200059652332, 0.0, 0.0, 18.991200059652332] Unrelaxed Cell Energy: -3849.1199182078176 Energy of Unrelaxed Cell With Vacancy: -3849.1199182078176 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:17 -3836.434536* 0.4073 FIRE: 1 18:33:17 -3836.456338* 0.3526 FIRE: 2 18:33:17 -3836.489235* 0.2544 FIRE: 3 18:33:17 -3836.518174* 0.1313 FIRE: 4 18:33:17 -3836.532096* 0.0775 FIRE: 5 18:33:17 -3836.529544* 0.1090 FIRE: 6 18:33:17 -3836.530022* 0.1044 FIRE: 7 18:33:17 -3836.530898* 0.0956 FIRE: 8 18:33:17 -3836.532026* 0.0830 FIRE: 9 18:33:17 -3836.533226* 0.0674 FIRE: 10 18:33:17 -3836.534322* 0.0513 FIRE: 11 18:33:17 -3836.535172* 0.0353 FIRE: 12 18:33:17 -3836.535705* 0.0185 FIRE: 13 18:33:17 -3836.535937* 0.0196 FIRE: 14 18:33:17 -3836.535872* 0.0206 FIRE: 15 18:33:17 -3836.535888* 0.0201 FIRE: 16 18:33:17 -3836.535919* 0.0193 FIRE: 17 18:33:17 -3836.535961* 0.0180 FIRE: 18 18:33:17 -3836.536012* 0.0163 FIRE: 19 18:33:17 -3836.536068* 0.0142 FIRE: 20 18:33:17 -3836.536123* 0.0124 FIRE: 21 18:33:17 -3836.536174* 0.0107 FIRE: 22 18:33:17 -3836.536221* 0.0085 FIRE: 23 18:33:17 -3836.536257* 0.0059 FIRE: 24 18:33:17 -3836.536275* 0.0031 FIRE: 25 18:33:17 -3836.536273* 0.0047 FIRE: 26 18:33:17 -3836.536273* 0.0047 FIRE: 27 18:33:17 -3836.536274* 0.0045 FIRE: 28 18:33:17 -3836.536276* 0.0044 FIRE: 29 18:33:17 -3836.536278* 0.0042 FIRE: 30 18:33:17 -3836.536280* 0.0039 FIRE: 31 18:33:17 -3836.536282* 0.0036 FIRE: 32 18:33:17 -3836.536284* 0.0033 FIRE: 33 18:33:17 -3836.536287* 0.0029 FIRE: 34 18:33:17 -3836.536290* 0.0024 FIRE: 35 18:33:17 -3836.536292* 0.0018 FIRE: 36 18:33:17 -3836.536294* 0.0012 FIRE: 37 18:33:17 -3836.536295* 0.0008 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.672987 Iterations: 364 Function evaluations: 649 Current VFE: 3.672986616795697 Energy of Supercell: -3849.1199182078176 Unrelaxed Cell Volume: 6849.474077942174 Current Relaxed Cell Volume: 6847.361989198426 Current Relaxation Volume: 2.1120887437473357 Current Cell: [[ 1.89892478e+01 0.00000000e+00 0.00000000e+00] [-5.29542325e-07 1.89892482e+01 0.00000000e+00] [ 1.01735141e-07 2.01745707e-08 1.89892475e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:25 -3836.536932* 0.0029 FIRE: 1 18:33:25 -3836.536933* 0.0025 FIRE: 2 18:33:25 -3836.536935* 0.0017 FIRE: 3 18:33:25 -3836.536937* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.672981 Iterations: 145 Function evaluations: 324 Current VFE: 3.672980988528707 Energy of Supercell: -3849.1199182078176 Unrelaxed Cell Volume: 6849.474077942174 Current Relaxed Cell Volume: 6847.356292102016 Current Relaxation Volume: 2.1177858401579215 Current Cell: [[ 1.89892423e+01 0.00000000e+00 0.00000000e+00] [-5.45419467e-07 1.89892424e+01 0.00000000e+00] [ 1.01493372e-07 2.06772374e-08 1.89892429e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:31 -3836.536937* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.672981 Iterations: 112 Function evaluations: 281 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:36 -3836.536937* 0.0009 FIRE: 1 18:33:36 -3836.536938* 0.0008 FIRE: 2 18:33:36 -3836.536939* 0.0006 FIRE: 3 18:33:36 -3836.536939* 0.0005 FIRE: 4 18:33:36 -3836.536940* 0.0004 FIRE: 5 18:33:36 -3836.536941* 0.0002 FIRE: 6 18:33:36 -3836.536941* 0.0001 FIRE: 7 18:33:37 -3836.536941* 0.0003 FIRE: 8 18:33:37 -3836.536941* 0.0003 FIRE: 9 18:33:37 -3836.536941* 0.0003 FIRE: 10 18:33:37 -3836.536941* 0.0003 FIRE: 11 18:33:37 -3836.536941* 0.0002 FIRE: 12 18:33:37 -3836.536941* 0.0002 FIRE: 13 18:33:37 -3836.536941* 0.0001 FIRE: 14 18:33:37 -3836.536941* 0.0001 FIRE: 15 18:33:37 -3836.536941* 0.0001 FIRE: 16 18:33:37 -3836.536941* 0.0001 FIRE: 17 18:33:37 -3836.536941* 0.0000 FIRE: 18 18:33:37 -3836.536941* 0.0001 FIRE: 19 18:33:37 -3836.536941* 0.0001 FIRE: 20 18:33:37 -3836.536941* 0.0001 Optimization terminated successfully. Current function value: 3.672977 Iterations: 182 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.672977057441585 Vacancy Formation Energy (unrelaxed): 3.775382576302036 Unrelaxed Cell Volume: 6849.474077942174 Relaxed Cell Volume: 6847.356292102016 Relaxation Volume: 2.1177858401579215 Relaxed Cell Vector: [18.989239175791454, -5.559217271290264e-07, 18.989238870436616, 1.0302661808930568e-07, 2.1116323122752242e-08, 18.989238898472383] Unrelaxed Cell Vector: [18.991200059652332, 0.0, 18.991200059652332, 0.0, 0.0, 18.991200059652332] Relaxed Cell: [[ 1.89892392e+01 0.00000000e+00 0.00000000e+00] [-5.55921727e-07 1.89892389e+01 0.00000000e+00] [ 1.03026618e-07 2.11163231e-08 1.89892389e+01]] Unrelaxed Cell: [[18.99120006 0. 0. ] [ 0. 18.99120006 0. ] [ 0. 0. 18.99120006]] Supercell Size: 7 Unrelaxed Cell: [[22.15640007 0. 0. ] [ 0. 22.15640007 0. ] [ 0. 0. 22.15640007]] Unrelaxed Cell Vector: [22.156400069594387, 0.0, 22.156400069594387, 0.0, 0.0, 22.156400069594387] Unrelaxed Cell Energy: -6112.259870117224 Energy of Unrelaxed Cell With Vacancy: -6112.259870117224 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:44 -6099.574488* 0.4073 FIRE: 1 18:33:44 -6099.596290* 0.3526 FIRE: 2 18:33:44 -6099.629187* 0.2544 FIRE: 3 18:33:44 -6099.658126* 0.1313 FIRE: 4 18:33:44 -6099.672050* 0.0775 FIRE: 5 18:33:44 -6099.669513* 0.1090 FIRE: 6 18:33:44 -6099.669993* 0.1045 FIRE: 7 18:33:44 -6099.670873* 0.0956 FIRE: 8 18:33:44 -6099.672006* 0.0830 FIRE: 9 18:33:44 -6099.673214* 0.0674 FIRE: 10 18:33:44 -6099.674317* 0.0512 FIRE: 11 18:33:44 -6099.675177* 0.0353 FIRE: 12 18:33:44 -6099.675719* 0.0186 FIRE: 13 18:33:44 -6099.675965* 0.0197 FIRE: 14 18:33:44 -6099.675917* 0.0204 FIRE: 15 18:33:44 -6099.675934* 0.0200 FIRE: 16 18:33:44 -6099.675965* 0.0191 FIRE: 17 18:33:44 -6099.676009* 0.0178 FIRE: 18 18:33:44 -6099.676062* 0.0161 FIRE: 19 18:33:44 -6099.676119* 0.0141 FIRE: 20 18:33:44 -6099.676176* 0.0125 FIRE: 21 18:33:44 -6099.676230* 0.0108 FIRE: 22 18:33:44 -6099.676279* 0.0086 FIRE: 23 18:33:44 -6099.676318* 0.0060 FIRE: 24 18:33:44 -6099.676341* 0.0031 FIRE: 25 18:33:44 -6099.676344* 0.0049 FIRE: 26 18:33:44 -6099.676344* 0.0049 FIRE: 27 18:33:44 -6099.676346* 0.0047 FIRE: 28 18:33:44 -6099.676347* 0.0046 FIRE: 29 18:33:44 -6099.676350* 0.0044 FIRE: 30 18:33:44 -6099.676352* 0.0042 FIRE: 31 18:33:44 -6099.676355* 0.0039 FIRE: 32 18:33:44 -6099.676358* 0.0035 FIRE: 33 18:33:44 -6099.676362* 0.0031 FIRE: 34 18:33:44 -6099.676365* 0.0027 FIRE: 35 18:33:44 -6099.676369* 0.0021 FIRE: 36 18:33:44 -6099.676373* 0.0015 FIRE: 37 18:33:44 -6099.676376* 0.0012 FIRE: 38 18:33:44 -6099.676379* 0.0014 FIRE: 39 18:33:44 -6099.676381* 0.0020 FIRE: 40 18:33:44 -6099.676384* 0.0024 FIRE: 41 18:33:44 -6099.676387* 0.0024 FIRE: 42 18:33:44 -6099.676391* 0.0021 FIRE: 43 18:33:44 -6099.676395* 0.0014 FIRE: 44 18:33:44 -6099.676398* 0.0007 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.673070 Iterations: 437 Function evaluations: 773 Current VFE: 3.673069949353703 Energy of Supercell: -6112.259870117224 Unrelaxed Cell Volume: 10876.711151547064 Current Relaxed Cell Volume: 10874.597449888444 Current Relaxation Volume: 2.1137016586199024 Current Cell: [[ 2.21549655e+01 0.00000000e+00 0.00000000e+00] [ 1.21060474e-06 2.21549645e+01 0.00000000e+00] [-1.54970346e-06 -2.27513624e-07 2.21549642e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:57 -6099.676800* 0.0018 FIRE: 1 18:33:57 -6099.676801* 0.0015 FIRE: 2 18:33:57 -6099.676802* 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.673069 Iterations: 128 Function evaluations: 299 Current VFE: 3.673068518013679 Energy of Supercell: -6112.259870117224 Unrelaxed Cell Volume: 10876.711151547064 Current Relaxed Cell Volume: 10874.595383326796 Current Relaxation Volume: 2.1157682202683645 Current Cell: [[ 2.21549637e+01 0.00000000e+00 0.00000000e+00] [ 1.23246086e-06 2.21549634e+01 0.00000000e+00] [-1.58614546e-06 -2.23445651e-07 2.21549630e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:00 -6099.676802* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.673069 Iterations: 114 Function evaluations: 279 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:04 -6099.676802* 0.0008 FIRE: 1 18:34:04 -6099.676802* 0.0007 FIRE: 2 18:34:04 -6099.676802* 0.0005 FIRE: 3 18:34:04 -6099.676803* 0.0003 FIRE: 4 18:34:04 -6099.676803* 0.0003 FIRE: 5 18:34:04 -6099.676803* 0.0002 FIRE: 6 18:34:04 -6099.676803* 0.0003 FIRE: 7 18:34:04 -6099.676803* 0.0002 FIRE: 8 18:34:04 -6099.676803* 0.0002 FIRE: 9 18:34:04 -6099.676803* 0.0002 FIRE: 10 18:34:04 -6099.676803* 0.0002 FIRE: 11 18:34:04 -6099.676803* 0.0002 FIRE: 12 18:34:04 -6099.676803* 0.0001 FIRE: 13 18:34:04 -6099.676803* 0.0001 FIRE: 14 18:34:04 -6099.676803* 0.0001 FIRE: 15 18:34:04 -6099.676803* 0.0001 FIRE: 16 18:34:04 -6099.676803* 0.0001 FIRE: 17 18:34:04 -6099.676803* 0.0000 FIRE: 18 18:34:04 -6099.676803* 0.0000 FIRE: 19 18:34:04 -6099.676803* 0.0000 FIRE: 20 18:34:04 -6099.676803* 0.0000 Optimization terminated successfully. Current function value: 3.673067 Iterations: 167 Function evaluations: 409 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.6730670872493647 Vacancy Formation Energy (unrelaxed): 3.7753825762993074 Unrelaxed Cell Volume: 10876.711151547064 Relaxed Cell Volume: 10874.595383326796 Relaxation Volume: 2.1157682202683645 Relaxed Cell Vector: [22.154961489919664, 1.269026399512368e-06, 22.154960862171862, -1.601517897632943e-06, -2.171289114661419e-07, 22.15496109878447] Unrelaxed Cell Vector: [22.156400069594387, 0.0, 22.156400069594387, 0.0, 0.0, 22.156400069594387] Relaxed Cell: [[ 2.21549615e+01 0.00000000e+00 0.00000000e+00] [ 1.26902640e-06 2.21549609e+01 0.00000000e+00] [-1.60151790e-06 -2.17128911e-07 2.21549611e+01]] Unrelaxed Cell: [[22.15640007 0. 0. ] [ 0. 22.15640007 0. ] [ 0. 0. 22.15640007]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.775382576294305, 3.775382576302036, 3.7753825762993074] Formation Energy By Size: [3.6728815630381177, 3.672977057441585, 3.6730670872493647] Relaxation Volume By Size: [2.127051800141544, 2.1177858401579215, 2.1157682202683645] [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: [3.77538258 3.77538258] Fitting Results: (array([ 3.77538258e+00, -2.29366698e-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: [3.67288156 3.67297706] Fitting Results: (array([ 3.67310823, -0.0283335 ]), 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: [2.1270518 2.11778584] Fitting Results: (array([2.10505787, 2.74924087]), 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: [3.77538258 3.77538258] Fitting Results: (array([3.77538258e+00, 1.59154597e-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: [3.67297706 3.67306709] Fitting Results: (array([ 3.67322021, -0.0525207 ]), 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: [2.11778584 2.11576822] Fitting Results: (array([2.11233668, 1.17701907]), 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: [3.77538258 3.77538258 3.77538258] Fitting Results: (array([ 3.77538258e+00, -1.16577713e-09]), array([1.25490814e-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: [3.67288156 3.67297706 3.67306709] Fitting Results: (array([ 3.67315843, -0.03535418]), array([4.86348563e-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: [2.1270518 2.11778584 2.11576822] Fitting Results: (array([2.10832094, 2.2928815 ]), array([2.05496472e-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: [3.77538258 3.77538258 3.77538258] Fitting Results: (array([ 3.77538258e+00, 2.24293205e-08, -1.00586229e-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: [3.67288156 3.67297706 3.67306709] Fitting Results: (array([ 3.6733376 , -0.1822433 , 0.62619036]), 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: [2.1270518 2.11778584 2.11576822] Fitting Results: (array([ 2.11996768, -7.25524129, 40.7037799 ]), 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: [3.77538258 3.77538258 3.77538258] Fitting Results: (array([ 3.77538258e+00, 1.10972643e-08, -2.35799909e-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: [3.67288156 3.67297706 3.67306709] Fitting Results: (array([ 3.67330539, -0.11169662, 1.46795074]), 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: [2.1270518 2.11778584 2.11576822] Fitting Results: (array([ 2.11787376, -2.66954872, 95.4200962 ]), 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: [3.77538258 3.77538258 3.77538258] Fitting Results: (array([ 3.77538258e+00, 7.35711242e-09, -7.64126457e-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: [3.67288156 3.67297706 3.67306709] Fitting Results: (array([ 3.67328442, -0.08841264, 4.75699929]), 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: [2.1270518 2.11778584 2.11576822] Fitting Results: (array([ 2.1165103 , -1.15603814, 309.21564079]), 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: [[3.775382576312655, 3.775382576294667], [3.7753825763045916], [3.7753825762758084], [3.775382576280984], [3.775382576284355]] Formation Energy Fits By Size: [[3.6731082310727228, 3.673220208812202], [3.673158430421426], [3.6733376048293995], [3.6733053917342957], [3.6732844162316307]] Relaxation Volume Fits By Size: [[2.105057873147451, 2.112336677779039], [2.1083209435893457], [2.119967682634736], [2.117873759084127], [2.1165103042879774]] [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" 3.775382576294667 "source-unit" "eV" "source-std-uncert-value" 1.4307643142607547e-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" 3.165200009942055 "source-unit" "angstrom" } "host-b" { "source-value" 3.165200009942055 "source-unit" "angstrom" } "host-c" { "source-value" 3.165200009942055 "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" 8.909999810666118 "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" 3.165200009942055 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.165200009942055 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.165200009942055 "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" 3.673220208812202 "source-unit" "eV" "source-std-uncert-value" 0.00011740473559608849 } "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" 3.165200009942055 "source-unit" "angstrom" } "host-b" { "source-value" 3.165200009942055 "source-unit" "angstrom" } "host-c" { "source-value" 3.165200009942055 "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" 8.909999810666118 "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" 3.165200009942055 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.165200009942055 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.165200009942055 "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" 2.112336677779039 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008281303629876807 } "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" 3.165200009942055 "source-unit" "angstrom" } "host-b" { "source-value" 3.165200009942055 "source-unit" "angstrom" } "host-c" { "source-value" 3.165200009942055 "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" ] } } ]