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_BonnyBakaevTerentyev_2017_WRe__MO_234187151804_000 [3.1399998813867573] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.69999941 0. 0. ] [ 0. 15.69999941 0. ] [ 0. 0. 15.69999941]] Unrelaxed Cell Vector: [15.699999406933786, 0.0, 15.699999406933786, 0.0, 0.0, 15.699999406933786] Unrelaxed Cell Energy: -2224.9950016414464 Energy of Unrelaxed Cell With Vacancy: -2224.9950016414464 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:01 -2212.443869* 0.6743 FIRE: 1 18:33:01 -2212.475780* 0.6022 FIRE: 2 18:33:01 -2212.526788* 0.4672 FIRE: 3 18:33:01 -2212.577043* 0.2857 FIRE: 4 18:33:01 -2212.601727* 0.0874 FIRE: 5 18:33:01 -2212.602401* 0.0842 FIRE: 6 18:33:01 -2212.603596* 0.0778 FIRE: 7 18:33:01 -2212.605056* 0.0686 FIRE: 8 18:33:01 -2212.606488* 0.0571 FIRE: 9 18:33:01 -2212.607651* 0.0436 FIRE: 10 18:33:01 -2212.608418* 0.0518 FIRE: 11 18:33:01 -2212.608811* 0.0618 FIRE: 12 18:33:01 -2212.608972* 0.0635 FIRE: 13 18:33:01 -2212.609000* 0.0624 FIRE: 14 18:33:01 -2212.609055* 0.0602 FIRE: 15 18:33:01 -2212.609132* 0.0569 FIRE: 16 18:33:01 -2212.609225* 0.0526 FIRE: 17 18:33:01 -2212.609328* 0.0474 FIRE: 18 18:33:01 -2212.609432* 0.0413 FIRE: 19 18:33:01 -2212.609531* 0.0344 FIRE: 20 18:33:01 -2212.609624* 0.0261 FIRE: 21 18:33:01 -2212.609698* 0.0162 FIRE: 22 18:33:01 -2212.609738* 0.0056 FIRE: 23 18:33:01 -2212.609738* 0.0080 FIRE: 24 18:33:01 -2212.609739* 0.0079 FIRE: 25 18:33:01 -2212.609741* 0.0078 FIRE: 26 18:33:01 -2212.609743* 0.0075 FIRE: 27 18:33:01 -2212.609747* 0.0072 FIRE: 28 18:33:01 -2212.609751* 0.0069 FIRE: 29 18:33:01 -2212.609756* 0.0064 FIRE: 30 18:33:01 -2212.609761* 0.0060 FIRE: 31 18:33:01 -2212.609767* 0.0054 FIRE: 32 18:33:01 -2212.609773* 0.0046 FIRE: 33 18:33:01 -2212.609780* 0.0038 FIRE: 34 18:33:01 -2212.609786* 0.0031 FIRE: 35 18:33:01 -2212.609792* 0.0028 FIRE: 36 18:33:01 -2212.609796* 0.0041 FIRE: 37 18:33:01 -2212.609799* 0.0052 FIRE: 38 18:33:01 -2212.609801* 0.0058 FIRE: 39 18:33:01 -2212.609802* 0.0058 FIRE: 40 18:33:02 -2212.609804* 0.0050 FIRE: 41 18:33:02 -2212.609805* 0.0033 FIRE: 42 18:33:02 -2212.609805* 0.0032 FIRE: 43 18:33:02 -2212.609805* 0.0030 FIRE: 44 18:33:02 -2212.609806* 0.0027 FIRE: 45 18:33:02 -2212.609806* 0.0024 FIRE: 46 18:33:02 -2212.609807* 0.0020 FIRE: 47 18:33:02 -2212.609808* 0.0015 FIRE: 48 18:33:02 -2212.609808* 0.0011 FIRE: 49 18:33:02 -2212.609809* 0.0008 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.485102 Iterations: 346 Function evaluations: 631 Current VFE: 3.4851016734605764 Energy of Supercell: -2224.9950016414464 Unrelaxed Cell Volume: 3869.8925614453424 Current Relaxed Cell Volume: 3869.229412861069 Current Relaxation Volume: 0.6631485842735856 Current Cell: [[ 1.56991028e+01 0.00000000e+00 0.00000000e+00] [-3.99776295e-07 1.56991026e+01 0.00000000e+00] [ 1.48402409e-07 2.72986682e-07 1.56991022e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:07 -2212.609920* 0.0021 FIRE: 1 18:33:07 -2212.609920* 0.0017 FIRE: 2 18:33:07 -2212.609921* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.485101 Iterations: 150 Function evaluations: 328 Current VFE: 3.485100982667518 Energy of Supercell: -2224.9950016414464 Unrelaxed Cell Volume: 3869.8925614453424 Current Relaxed Cell Volume: 3869.2265330527825 Current Relaxation Volume: 0.6660283925598378 Current Cell: [[ 1.56990987e+01 0.00000000e+00 0.00000000e+00] [-3.96452205e-07 1.56990987e+01 0.00000000e+00] [ 1.51977769e-07 2.74840557e-07 1.56990986e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:09 -2212.609921* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.485101 Iterations: 133 Function evaluations: 293 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:12 -2212.609921* 0.0010 FIRE: 1 18:33:12 -2212.609921* 0.0008 FIRE: 2 18:33:12 -2212.609921* 0.0006 FIRE: 3 18:33:12 -2212.609921* 0.0002 FIRE: 4 18:33:12 -2212.609921* 0.0001 FIRE: 5 18:33:12 -2212.609921* 0.0003 FIRE: 6 18:33:12 -2212.609921* 0.0002 FIRE: 7 18:33:12 -2212.609921* 0.0002 FIRE: 8 18:33:12 -2212.609921* 0.0002 FIRE: 9 18:33:12 -2212.609921* 0.0001 FIRE: 10 18:33:12 -2212.609921* 0.0001 FIRE: 11 18:33:12 -2212.609921* 0.0000 FIRE: 12 18:33:12 -2212.609921* 0.0000 FIRE: 13 18:33:12 -2212.609921* 0.0000 FIRE: 14 18:33:12 -2212.609921* 0.0001 FIRE: 15 18:33:12 -2212.609921* 0.0001 FIRE: 16 18:33:12 -2212.609921* 0.0001 FIRE: 17 18:33:12 -2212.609921* 0.0001 FIRE: 18 18:33:12 -2212.609921* 0.0001 FIRE: 19 18:33:12 -2212.609921* 0.0000 FIRE: 20 18:33:12 -2212.609921* 0.0000 Optimization terminated successfully. Current function value: 3.485101 Iterations: 194 Function evaluations: 429 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.485100520814285 Vacancy Formation Energy (unrelaxed): 3.65115287018898 Unrelaxed Cell Volume: 3869.8925614453424 Relaxed Cell Volume: 3869.2265330527825 Relaxation Volume: 0.6660283925598378 Relaxed Cell Vector: [15.699095928098, -4.041735626441659e-07, 15.699096397421119, 1.5287313207211495e-07, 2.746312845493219e-07, 15.699096792902402] Unrelaxed Cell Vector: [15.699999406933786, 0.0, 15.699999406933786, 0.0, 0.0, 15.699999406933786] Relaxed Cell: [[ 1.56990959e+01 0.00000000e+00 0.00000000e+00] [-4.04173563e-07 1.56990964e+01 0.00000000e+00] [ 1.52873132e-07 2.74631285e-07 1.56990968e+01]] Unrelaxed Cell: [[15.69999941 0. 0. ] [ 0. 15.69999941 0. ] [ 0. 0. 15.69999941]] Supercell Size: 6 Unrelaxed Cell: [[18.83999929 0. 0. ] [ 0. 18.83999929 0. ] [ 0. 0. 18.83999929]] Unrelaxed Cell Vector: [18.839999288320545, 0.0, 18.839999288320545, 0.0, 0.0, 18.839999288320545] Unrelaxed Cell Energy: -3844.791362835825 Energy of Unrelaxed Cell With Vacancy: -3844.791362835825 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:17 -3832.240230* 0.6743 FIRE: 1 18:33:17 -3832.272141* 0.6022 FIRE: 2 18:33:17 -3832.323149* 0.4672 FIRE: 3 18:33:18 -3832.373395* 0.2856 FIRE: 4 18:33:18 -3832.398045* 0.0875 FIRE: 5 18:33:18 -3832.398718* 0.0842 FIRE: 6 18:33:18 -3832.399913* 0.0779 FIRE: 7 18:33:18 -3832.401375* 0.0687 FIRE: 8 18:33:18 -3832.402813* 0.0572 FIRE: 9 18:33:18 -3832.403988* 0.0437 FIRE: 10 18:33:18 -3832.404772* 0.0515 FIRE: 11 18:33:18 -3832.405185* 0.0616 FIRE: 12 18:33:18 -3832.405366* 0.0634 FIRE: 13 18:33:18 -3832.405395* 0.0623 FIRE: 14 18:33:18 -3832.405449* 0.0602 FIRE: 15 18:33:18 -3832.405526* 0.0569 FIRE: 16 18:33:18 -3832.405619* 0.0527 FIRE: 17 18:33:18 -3832.405722* 0.0475 FIRE: 18 18:33:18 -3832.405827* 0.0414 FIRE: 19 18:33:18 -3832.405925* 0.0345 FIRE: 20 18:33:18 -3832.406019* 0.0262 FIRE: 21 18:33:18 -3832.406094* 0.0164 FIRE: 22 18:33:18 -3832.406137* 0.0060 FIRE: 23 18:33:18 -3832.406140* 0.0079 FIRE: 24 18:33:18 -3832.406141* 0.0078 FIRE: 25 18:33:18 -3832.406143* 0.0076 FIRE: 26 18:33:18 -3832.406146* 0.0074 FIRE: 27 18:33:18 -3832.406150* 0.0071 FIRE: 28 18:33:18 -3832.406154* 0.0068 FIRE: 29 18:33:18 -3832.406159* 0.0063 FIRE: 30 18:33:18 -3832.406164* 0.0059 FIRE: 31 18:33:18 -3832.406170* 0.0053 FIRE: 32 18:33:18 -3832.406177* 0.0046 FIRE: 33 18:33:18 -3832.406184* 0.0037 FIRE: 34 18:33:18 -3832.406191* 0.0034 FIRE: 35 18:33:18 -3832.406198* 0.0031 FIRE: 36 18:33:18 -3832.406203* 0.0041 FIRE: 37 18:33:18 -3832.406207* 0.0052 FIRE: 38 18:33:18 -3832.406210* 0.0058 FIRE: 39 18:33:18 -3832.406213* 0.0057 FIRE: 40 18:33:18 -3832.406215* 0.0049 FIRE: 41 18:33:18 -3832.406217* 0.0032 FIRE: 42 18:33:18 -3832.406218* 0.0018 FIRE: 43 18:33:18 -3832.406218* 0.0017 FIRE: 44 18:33:18 -3832.406218* 0.0017 FIRE: 45 18:33:18 -3832.406218* 0.0016 FIRE: 46 18:33:18 -3832.406219* 0.0014 FIRE: 47 18:33:18 -3832.406219* 0.0013 FIRE: 48 18:33:18 -3832.406219* 0.0011 FIRE: 49 18:33:18 -3832.406220* 0.0010 FIRE: 50 18:33:18 -3832.406220* 0.0008 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.485098 Iterations: 321 Function evaluations: 575 Current VFE: 3.4850982548700813 Energy of Supercell: -3844.791362835825 Unrelaxed Cell Volume: 6687.174346177557 Current Relaxed Cell Volume: 6686.50947042278 Current Relaxation Volume: 0.6648757547764035 Current Cell: [[ 1.88393747e+01 0.00000000e+00 0.00000000e+00] [-1.45610607e-07 1.88393747e+01 0.00000000e+00] [-3.09186014e-07 5.81967283e-07 1.88393752e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:27 -3832.406285* 0.0022 FIRE: 1 18:33:27 -3832.406285* 0.0018 FIRE: 2 18:33:27 -3832.406286* 0.0011 FIRE: 3 18:33:27 -3832.406286* 0.0004 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.485097 Iterations: 152 Function evaluations: 331 Current VFE: 3.4850968059818115 Energy of Supercell: -3844.791362835825 Unrelaxed Cell Volume: 6687.174346177557 Current Relaxed Cell Volume: 6686.505498632659 Current Relaxation Volume: 0.668847544898199 Current Cell: [[ 1.88393707e+01 0.00000000e+00 0.00000000e+00] [-1.49182547e-07 1.88393712e+01 0.00000000e+00] [-3.11652710e-07 5.98638922e-07 1.88393715e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:32 -3832.406286* 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.485097 Iterations: 114 Function evaluations: 277 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:35 -3832.406286* 0.0004 FIRE: 1 18:33:35 -3832.406286* 0.0004 FIRE: 2 18:33:35 -3832.406286* 0.0004 FIRE: 3 18:33:35 -3832.406286* 0.0004 FIRE: 4 18:33:35 -3832.406286* 0.0003 FIRE: 5 18:33:35 -3832.406286* 0.0001 FIRE: 6 18:33:35 -3832.406286* 0.0001 FIRE: 7 18:33:35 -3832.406286* 0.0001 FIRE: 8 18:33:35 -3832.406286* 0.0001 FIRE: 9 18:33:35 -3832.406286* 0.0001 FIRE: 10 18:33:35 -3832.406286* 0.0000 FIRE: 11 18:33:35 -3832.406286* 0.0001 FIRE: 12 18:33:35 -3832.406286* 0.0001 FIRE: 13 18:33:35 -3832.406286* 0.0001 FIRE: 14 18:33:35 -3832.406286* 0.0001 FIRE: 15 18:33:35 -3832.406286* 0.0001 FIRE: 16 18:33:35 -3832.406286* 0.0001 FIRE: 17 18:33:35 -3832.406286* 0.0001 FIRE: 18 18:33:35 -3832.406286* 0.0001 FIRE: 19 18:33:35 -3832.406286* 0.0000 FIRE: 20 18:33:35 -3832.406286* 0.0000 Optimization terminated successfully. Current function value: 3.485096 Iterations: 171 Function evaluations: 403 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.4850964039037535 Vacancy Formation Energy (unrelaxed): 3.651152870193073 Unrelaxed Cell Volume: 6687.174346177557 Relaxed Cell Volume: 6686.505498632659 Relaxation Volume: 0.668847544898199 Relaxed Cell Vector: [18.839371018764478, -1.5092961457243976e-07, 18.839370846336166, -3.1433341712126324e-07, 6.112667056144464e-07, 18.839371295085105] Unrelaxed Cell Vector: [18.839999288320545, 0.0, 18.839999288320545, 0.0, 0.0, 18.839999288320545] Relaxed Cell: [[ 1.88393710e+01 0.00000000e+00 0.00000000e+00] [-1.50929615e-07 1.88393708e+01 0.00000000e+00] [-3.14333417e-07 6.11266706e-07 1.88393713e+01]] Unrelaxed Cell: [[18.83999929 0. 0. ] [ 0. 18.83999929 0. ] [ 0. 0. 18.83999929]] Supercell Size: 7 Unrelaxed Cell: [[21.97999917 0. 0. ] [ 0. 21.97999917 0. ] [ 0. 0. 21.97999917]] Unrelaxed Cell Vector: [21.979999169707302, 0.0, 21.979999169707302, 0.0, 0.0, 21.979999169707302] Unrelaxed Cell Energy: -6105.386284501809 Energy of Unrelaxed Cell With Vacancy: -6105.386284501809 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:38 -6092.835152* 0.6743 FIRE: 1 18:33:38 -6092.867063* 0.6022 FIRE: 2 18:33:38 -6092.918071* 0.4672 FIRE: 3 18:33:38 -6092.968319* 0.2856 FIRE: 4 18:33:38 -6092.992971* 0.0875 FIRE: 5 18:33:38 -6092.993645* 0.0842 FIRE: 6 18:33:38 -6092.994840* 0.0779 FIRE: 7 18:33:38 -6092.996301* 0.0687 FIRE: 8 18:33:38 -6092.997739* 0.0572 FIRE: 9 18:33:38 -6092.998913* 0.0437 FIRE: 10 18:33:38 -6092.999696* 0.0514 FIRE: 11 18:33:38 -6093.000109* 0.0615 FIRE: 12 18:33:38 -6093.000292* 0.0634 FIRE: 13 18:33:38 -6093.000320* 0.0623 FIRE: 14 18:33:38 -6093.000375* 0.0601 FIRE: 15 18:33:38 -6093.000452* 0.0568 FIRE: 16 18:33:38 -6093.000546* 0.0526 FIRE: 17 18:33:38 -6093.000649* 0.0474 FIRE: 18 18:33:38 -6093.000755* 0.0413 FIRE: 19 18:33:38 -6093.000854* 0.0344 FIRE: 20 18:33:38 -6093.000948* 0.0261 FIRE: 21 18:33:38 -6093.001025* 0.0163 FIRE: 22 18:33:38 -6093.001068* 0.0061 FIRE: 23 18:33:38 -6093.001072* 0.0078 FIRE: 24 18:33:38 -6093.001073* 0.0077 FIRE: 25 18:33:38 -6093.001075* 0.0076 FIRE: 26 18:33:38 -6093.001078* 0.0074 FIRE: 27 18:33:38 -6093.001082* 0.0071 FIRE: 28 18:33:38 -6093.001086* 0.0067 FIRE: 29 18:33:38 -6093.001092* 0.0063 FIRE: 30 18:33:38 -6093.001097* 0.0058 FIRE: 31 18:33:38 -6093.001103* 0.0052 FIRE: 32 18:33:38 -6093.001110* 0.0045 FIRE: 33 18:33:38 -6093.001117* 0.0040 FIRE: 34 18:33:38 -6093.001125* 0.0035 FIRE: 35 18:33:38 -6093.001132* 0.0032 FIRE: 36 18:33:38 -6093.001138* 0.0040 FIRE: 37 18:33:38 -6093.001143* 0.0051 FIRE: 38 18:33:38 -6093.001146* 0.0058 FIRE: 39 18:33:38 -6093.001150* 0.0057 FIRE: 40 18:33:38 -6093.001153* 0.0049 FIRE: 41 18:33:38 -6093.001155* 0.0031 FIRE: 42 18:33:38 -6093.001156* 0.0018 FIRE: 43 18:33:38 -6093.001157* 0.0017 FIRE: 44 18:33:38 -6093.001157* 0.0017 FIRE: 45 18:33:38 -6093.001157* 0.0015 FIRE: 46 18:33:38 -6093.001158* 0.0014 FIRE: 47 18:33:38 -6093.001158* 0.0012 FIRE: 48 18:33:38 -6093.001158* 0.0011 FIRE: 49 18:33:38 -6093.001159* 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.485105 Iterations: 301 Function evaluations: 558 Current VFE: 3.4851050354691324 Energy of Supercell: -6105.386284501809 Unrelaxed Cell Volume: 10618.98518860603 Current Relaxed Cell Volume: 10618.318051874714 Current Relaxation Volume: 0.6671367313156225 Current Cell: [[ 2.19795387e+01 0.00000000e+00 0.00000000e+00] [-4.73822373e-07 2.19795391e+01 0.00000000e+00] [ 9.32539909e-07 6.12036938e-07 2.19795388e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:49 -6093.001199* 0.0015 FIRE: 1 18:33:49 -6093.001200* 0.0013 FIRE: 2 18:33:49 -6093.001200* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.485104 Iterations: 131 Function evaluations: 301 Current VFE: 3.4851041227475434 Energy of Supercell: -6105.386284501809 Unrelaxed Cell Volume: 10618.98518860603 Current Relaxed Cell Volume: 10618.317385243205 Current Relaxation Volume: 0.6678033628249977 Current Cell: [[ 2.19795381e+01 0.00000000e+00 0.00000000e+00] [-4.84526781e-07 2.19795384e+01 0.00000000e+00] [ 9.59721950e-07 6.11042686e-07 2.19795387e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:53 -6093.001200* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.485104 Iterations: 121 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:59 -6093.001200* 0.0010 FIRE: 1 18:33:59 -6093.001201* 0.0009 FIRE: 2 18:33:59 -6093.001201* 0.0007 FIRE: 3 18:33:59 -6093.001201* 0.0004 FIRE: 4 18:33:59 -6093.001201* 0.0002 FIRE: 5 18:33:59 -6093.001201* 0.0001 FIRE: 6 18:33:59 -6093.001201* 0.0001 FIRE: 7 18:33:59 -6093.001201* 0.0001 FIRE: 8 18:33:59 -6093.001201* 0.0001 FIRE: 9 18:33:59 -6093.001201* 0.0001 FIRE: 10 18:33:59 -6093.001201* 0.0001 FIRE: 11 18:33:59 -6093.001201* 0.0001 FIRE: 12 18:33:59 -6093.001201* 0.0000 FIRE: 13 18:33:59 -6093.001201* 0.0000 FIRE: 14 18:33:59 -6093.001201* 0.0000 FIRE: 15 18:33:59 -6093.001201* 0.0000 FIRE: 16 18:33:59 -6093.001201* 0.0000 FIRE: 17 18:33:59 -6093.001201* 0.0000 FIRE: 18 18:33:59 -6093.001201* 0.0000 FIRE: 19 18:33:59 -6093.001201* 0.0000 FIRE: 20 18:33:59 -6093.001201* 0.0000 Optimization terminated successfully. Current function value: 3.485103 Iterations: 169 Function evaluations: 404 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.485103014865672 Vacancy Formation Energy (unrelaxed): 3.6511528701812495 Unrelaxed Cell Volume: 10618.98518860603 Relaxed Cell Volume: 10618.317385243205 Relaxation Volume: 0.6678033628249977 Relaxed Cell Vector: [21.979537634025938, -4.732675508512246e-07, 21.979537869384245, 9.658931376433848e-07, 6.321624229267368e-07, 21.97953678368892] Unrelaxed Cell Vector: [21.979999169707302, 0.0, 21.979999169707302, 0.0, 0.0, 21.979999169707302] Relaxed Cell: [[ 2.19795376e+01 0.00000000e+00 0.00000000e+00] [-4.73267551e-07 2.19795379e+01 0.00000000e+00] [ 9.65893138e-07 6.32162423e-07 2.19795368e+01]] Unrelaxed Cell: [[21.97999917 0. 0. ] [ 0. 21.97999917 0. ] [ 0. 0. 21.97999917]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.65115287018898, 3.651152870193073, 3.6511528701812495] Formation Energy By Size: [3.485100520814285, 3.4850964039037535, 3.485103014865672] Relaxation Volume By Size: [0.6660283925598378, 0.668847544898199, 0.6678033628249977] [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: [3.65115287 3.65115287] Fitting Results: (array([ 3.65115287e+00, -1.21419563e-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: [3.48510052 3.4850964 ] Fitting Results: (array([3.48509075e+00, 1.22150093e-03]), 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: [0.66602839 0.66884754] Fitting Results: (array([ 0.67272001, -0.83645179]), 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: [3.65115287 3.65115287] Fitting Results: (array([3.65115287e+00, 6.89743194e-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: [3.4850964 3.48510301] Fitting Results: (array([ 3.48511426, -0.00385664]), 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: [0.66884754 0.66780336] Fitting Results: (array([0.66602743, 0.60914458]), 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: [3.65115287 3.65115287 3.65115287] Fitting Results: (array([3.65115287e+00, 1.14025495e-09]), array([5.47019529e-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: [3.48510052 3.4850964 3.48510301] Fitting Results: (array([ 3.48510129e+00, -2.52499772e-04]), array([2.14380753e-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: [0.66602839 0.66884754 0.66780336] Fitting Results: (array([ 0.66971974, -0.41684722]), array([1.73728408e-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: [3.65115287 3.65115287 3.65115287] Fitting Results: (array([ 3.65115287e+00, 5.04028432e-08, -2.10007097e-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: [3.48510052 3.4850964 3.48510301] Fitting Results: (array([ 3.48513891, -0.0310921 , 0.13146963]), 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: [0.66602839 0.66884754 0.66780336] Fitting Results: (array([ 0.65901102, 8.36227774, -37.42553149]), 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: [3.65115287 3.65115287 3.65115287] Fitting Results: (array([ 3.65115287e+00, 2.67434192e-08, -4.92310480e-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: [3.48510052 3.4850964 3.48510301] Fitting Results: (array([ 3.48513214, -0.01628071, 0.30819853]), 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: [0.66602839 0.66884754 0.66780336] Fitting Results: (array([ 0.6609363 , 4.14591301, -87.73504142]), 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: [3.65115287 3.65115287 3.65115287] Fitting Results: (array([ 3.65115287e+00, 1.89346122e-08, -1.59536729e-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: [3.48510052 3.4850964 3.48510301] Fitting Results: (array([ 3.48512774, -0.01139221, 0.99873936]), 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: [0.66602839 0.66884754 0.66780336] Fitting Results: (array([ 0.66218994, 2.75429932, -284.31167158]), 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: [[3.651152870198695, 3.6511528701611398], [3.65115287018186], [3.651152870121768], [3.651152870132572], [3.651152870139608]] Formation Energy Fits By Size: [[3.4850907488068708, 3.485114258706415], [3.48510128823775], [3.485138906181744], [3.485132142992619], [3.485127739153403]] Relaxation Volume Fits By Size: [[0.6727200069014423, 0.6660274311099469], [0.6697197414250766], [0.6590110210059598], [0.660936301704281], [0.6621899449909704]] [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" 3.6511528701611398 "source-unit" "eV" "source-std-uncert-value" 1.1078818722755444e-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" 3.1399998813867573 "source-unit" "angstrom" } "host-b" { "source-value" 3.1399998813867573 "source-unit" "angstrom" } "host-c" { "source-value" 3.1399998813867573 "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" 8.899980006566315 "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" 3.1399998813867573 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1399998813867573 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1399998813867573 "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" 3.485114258706415 "source-unit" "eV" "source-std-uncert-value" 2.467236191252483e-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" 3.1399998813867573 "source-unit" "angstrom" } "host-b" { "source-value" 3.1399998813867573 "source-unit" "angstrom" } "host-c" { "source-value" 3.1399998813867573 "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" 8.899980006566315 "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" 3.1399998813867573 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1399998813867573 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1399998813867573 "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" 0.6660274311099469 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007156987649865394 } "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" 3.1399998813867573 "source-unit" "angstrom" } "host-b" { "source-value" 3.1399998813867573 "source-unit" "angstrom" } "host-c" { "source-value" 3.1399998813867573 "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" ] } } ]