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_BonnyGrigorevTerentyev_2014EAM2_WHHe__MO_626183701337_000 [3.139999896287918] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.69999948 0. 0. ] [ 0. 15.69999948 0. ] [ 0. 0. 15.69999948]] Unrelaxed Cell Vector: [15.69999948143959, 0.0, 15.69999948143959, 0.0, 0.0, 15.69999948143959] Unrelaxed Cell Energy: -2224.9950016424295 Energy of Unrelaxed Cell With Vacancy: -2224.9950016424295 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:29 -2212.443869* 0.6743 FIRE: 1 18:33:29 -2212.475780* 0.6022 FIRE: 2 18:33:29 -2212.526788* 0.4672 FIRE: 3 18:33:29 -2212.577043* 0.2857 FIRE: 4 18:33:29 -2212.601727* 0.0874 FIRE: 5 18:33:29 -2212.602401* 0.0842 FIRE: 6 18:33:29 -2212.603596* 0.0778 FIRE: 7 18:33:29 -2212.605056* 0.0686 FIRE: 8 18:33:29 -2212.606488* 0.0571 FIRE: 9 18:33:29 -2212.607651* 0.0436 FIRE: 10 18:33:29 -2212.608418* 0.0518 FIRE: 11 18:33:29 -2212.608811* 0.0618 FIRE: 12 18:33:29 -2212.608972* 0.0635 FIRE: 13 18:33:29 -2212.609000* 0.0624 FIRE: 14 18:33:29 -2212.609055* 0.0602 FIRE: 15 18:33:29 -2212.609132* 0.0569 FIRE: 16 18:33:29 -2212.609225* 0.0526 FIRE: 17 18:33:29 -2212.609328* 0.0474 FIRE: 18 18:33:29 -2212.609432* 0.0413 FIRE: 19 18:33:29 -2212.609531* 0.0344 FIRE: 20 18:33:29 -2212.609624* 0.0261 FIRE: 21 18:33:29 -2212.609698* 0.0162 FIRE: 22 18:33:29 -2212.609738* 0.0056 FIRE: 23 18:33:29 -2212.609738* 0.0080 FIRE: 24 18:33:29 -2212.609739* 0.0079 FIRE: 25 18:33:29 -2212.609741* 0.0078 FIRE: 26 18:33:29 -2212.609743* 0.0075 FIRE: 27 18:33:29 -2212.609747* 0.0072 FIRE: 28 18:33:29 -2212.609751* 0.0069 FIRE: 29 18:33:29 -2212.609756* 0.0064 FIRE: 30 18:33:29 -2212.609761* 0.0060 FIRE: 31 18:33:29 -2212.609767* 0.0054 FIRE: 32 18:33:29 -2212.609773* 0.0046 FIRE: 33 18:33:29 -2212.609780* 0.0038 FIRE: 34 18:33:29 -2212.609786* 0.0031 FIRE: 35 18:33:29 -2212.609792* 0.0028 FIRE: 36 18:33:29 -2212.609796* 0.0041 FIRE: 37 18:33:29 -2212.609799* 0.0052 FIRE: 38 18:33:29 -2212.609801* 0.0058 FIRE: 39 18:33:29 -2212.609802* 0.0058 FIRE: 40 18:33:29 -2212.609804* 0.0050 FIRE: 41 18:33:29 -2212.609805* 0.0033 FIRE: 42 18:33:29 -2212.609805* 0.0032 FIRE: 43 18:33:29 -2212.609805* 0.0030 FIRE: 44 18:33:29 -2212.609806* 0.0027 FIRE: 45 18:33:29 -2212.609806* 0.0024 FIRE: 46 18:33:29 -2212.609807* 0.0020 FIRE: 47 18:33:29 -2212.609808* 0.0015 FIRE: 48 18:33:29 -2212.609808* 0.0011 FIRE: 49 18:33:29 -2212.609809* 0.0008 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.485102 Iterations: 356 Function evaluations: 643 Current VFE: 3.4851016736838574 Energy of Supercell: -2224.9950016424295 Unrelaxed Cell Volume: 3869.8926165401476 Current Relaxed Cell Volume: 3869.2293778178414 Current Relaxation Volume: 0.6632387223062324 Current Cell: [[ 1.56991025e+01 0.00000000e+00 0.00000000e+00] [ 9.08513366e-07 1.56991027e+01 0.00000000e+00] [ 1.94151717e-07 -3.39982392e-07 1.56991024e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:32 -2212.609920* 0.0021 FIRE: 1 18:33:32 -2212.609920* 0.0017 FIRE: 2 18:33:32 -2212.609921* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.485101 Iterations: 158 Function evaluations: 338 Current VFE: 3.4851009827707458 Energy of Supercell: -2224.9950016424295 Unrelaxed Cell Volume: 3869.8926165401476 Current Relaxed Cell Volume: 3869.226554957514 Current Relaxation Volume: 0.6660615826335743 Current Cell: [[ 1.56990986e+01 0.00000000e+00 0.00000000e+00] [ 9.27004730e-07 1.56990987e+01 0.00000000e+00] [ 1.92325957e-07 -3.47012215e-07 1.56990988e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:33 -2212.609921* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.485101 Iterations: 114 Function evaluations: 281 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:34 -2212.609921* 0.0010 FIRE: 1 18:33:34 -2212.609921* 0.0008 FIRE: 2 18:33:34 -2212.609921* 0.0006 FIRE: 3 18:33:34 -2212.609921* 0.0002 FIRE: 4 18:33:34 -2212.609921* 0.0001 FIRE: 5 18:33:34 -2212.609921* 0.0003 FIRE: 6 18:33:34 -2212.609921* 0.0002 FIRE: 7 18:33:34 -2212.609921* 0.0002 FIRE: 8 18:33:34 -2212.609921* 0.0002 FIRE: 9 18:33:34 -2212.609921* 0.0001 FIRE: 10 18:33:34 -2212.609921* 0.0001 FIRE: 11 18:33:34 -2212.609921* 0.0000 FIRE: 12 18:33:34 -2212.609921* 0.0000 FIRE: 13 18:33:34 -2212.609921* 0.0000 FIRE: 14 18:33:34 -2212.609921* 0.0001 FIRE: 15 18:33:34 -2212.609921* 0.0001 FIRE: 16 18:33:34 -2212.609921* 0.0001 FIRE: 17 18:33:34 -2212.609921* 0.0001 FIRE: 18 18:33:34 -2212.609921* 0.0001 FIRE: 19 18:33:34 -2212.609921* 0.0000 FIRE: 20 18:33:34 -2212.609921* 0.0000 Optimization terminated successfully. Current function value: 3.485101 Iterations: 180 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.4851005209129653 Vacancy Formation Energy (unrelaxed): 3.6511529041945323 Unrelaxed Cell Volume: 3869.8926165401476 Relaxed Cell Volume: 3869.226554957514 Relaxation Volume: 0.6660615826335743 Relaxed Cell Vector: [15.699096485420739, 9.470637361166649e-07, 15.699096527547779, 1.983522168640748e-07, -3.5138644288115507e-07, 15.699096765829974] Unrelaxed Cell Vector: [15.69999948143959, 0.0, 15.69999948143959, 0.0, 0.0, 15.69999948143959] Relaxed Cell: [[ 1.56990965e+01 0.00000000e+00 0.00000000e+00] [ 9.47063736e-07 1.56990965e+01 0.00000000e+00] [ 1.98352217e-07 -3.51386443e-07 1.56990968e+01]] Unrelaxed Cell: [[15.69999948 0. 0. ] [ 0. 15.69999948 0. ] [ 0. 0. 15.69999948]] Supercell Size: 6 Unrelaxed Cell: [[18.83999938 0. 0. ] [ 0. 18.83999938 0. ] [ 0. 0. 18.83999938]] Unrelaxed Cell Vector: [18.83999937772751, 0.0, 18.83999937772751, 0.0, 0.0, 18.83999937772751] Unrelaxed Cell Energy: -3844.791362838633 Energy of Unrelaxed Cell With Vacancy: -3844.791362838633 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:36 -3832.240230* 0.6743 FIRE: 1 18:33:36 -3832.272141* 0.6022 FIRE: 2 18:33:36 -3832.323149* 0.4672 FIRE: 3 18:33:36 -3832.373395* 0.2856 FIRE: 4 18:33:36 -3832.398045* 0.0875 FIRE: 5 18:33:36 -3832.398718* 0.0842 FIRE: 6 18:33:36 -3832.399913* 0.0779 FIRE: 7 18:33:36 -3832.401375* 0.0687 FIRE: 8 18:33:36 -3832.402813* 0.0572 FIRE: 9 18:33:36 -3832.403988* 0.0437 FIRE: 10 18:33:36 -3832.404772* 0.0515 FIRE: 11 18:33:36 -3832.405185* 0.0616 FIRE: 12 18:33:36 -3832.405366* 0.0634 FIRE: 13 18:33:36 -3832.405395* 0.0623 FIRE: 14 18:33:36 -3832.405449* 0.0602 FIRE: 15 18:33:36 -3832.405526* 0.0569 FIRE: 16 18:33:36 -3832.405619* 0.0527 FIRE: 17 18:33:36 -3832.405722* 0.0475 FIRE: 18 18:33:36 -3832.405827* 0.0414 FIRE: 19 18:33:36 -3832.405925* 0.0345 FIRE: 20 18:33:36 -3832.406019* 0.0262 FIRE: 21 18:33:36 -3832.406094* 0.0164 FIRE: 22 18:33:36 -3832.406137* 0.0060 FIRE: 23 18:33:36 -3832.406140* 0.0079 FIRE: 24 18:33:36 -3832.406141* 0.0078 FIRE: 25 18:33:36 -3832.406143* 0.0076 FIRE: 26 18:33:36 -3832.406146* 0.0074 FIRE: 27 18:33:36 -3832.406150* 0.0071 FIRE: 28 18:33:36 -3832.406154* 0.0068 FIRE: 29 18:33:36 -3832.406159* 0.0063 FIRE: 30 18:33:36 -3832.406164* 0.0059 FIRE: 31 18:33:36 -3832.406170* 0.0053 FIRE: 32 18:33:36 -3832.406177* 0.0046 FIRE: 33 18:33:36 -3832.406184* 0.0037 FIRE: 34 18:33:36 -3832.406191* 0.0034 FIRE: 35 18:33:36 -3832.406198* 0.0031 FIRE: 36 18:33:36 -3832.406203* 0.0041 FIRE: 37 18:33:36 -3832.406207* 0.0052 FIRE: 38 18:33:36 -3832.406210* 0.0058 FIRE: 39 18:33:36 -3832.406213* 0.0057 FIRE: 40 18:33:36 -3832.406215* 0.0049 FIRE: 41 18:33:36 -3832.406217* 0.0032 FIRE: 42 18:33:36 -3832.406218* 0.0018 FIRE: 43 18:33:36 -3832.406218* 0.0017 FIRE: 44 18:33:36 -3832.406218* 0.0017 FIRE: 45 18:33:36 -3832.406218* 0.0016 FIRE: 46 18:33:36 -3832.406219* 0.0014 FIRE: 47 18:33:36 -3832.406219* 0.0013 FIRE: 48 18:33:36 -3832.406219* 0.0011 FIRE: 49 18:33:36 -3832.406220* 0.0010 FIRE: 50 18:33:36 -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: 336 Function evaluations: 621 Current VFE: 3.485098256179299 Energy of Supercell: -3844.791362838633 Unrelaxed Cell Volume: 6687.17444138138 Current Relaxed Cell Volume: 6686.509434263294 Current Relaxation Volume: 0.665007118086578 Current Cell: [[ 1.88393746e+01 0.00000000e+00 0.00000000e+00] [ 4.50644423e-07 1.88393748e+01 0.00000000e+00] [-5.31592732e-07 -3.32484106e-07 1.88393751e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:43 -3832.406285* 0.0022 FIRE: 1 18:33:43 -3832.406285* 0.0018 FIRE: 2 18:33:43 -3832.406286* 0.0011 FIRE: 3 18:33:43 -3832.406286* 0.0004 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.485097 Iterations: 148 Function evaluations: 329 Current VFE: 3.4850968071573334 Energy of Supercell: -3844.791362838633 Unrelaxed Cell Volume: 6687.17444138138 Current Relaxed Cell Volume: 6686.505142385687 Current Relaxation Volume: 0.6692989956936799 Current Cell: [[ 1.88393709e+01 0.00000000e+00 0.00000000e+00] [ 4.42869216e-07 1.88393705e+01 0.00000000e+00] [-5.43430905e-07 -3.40604582e-07 1.88393711e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:46 -3832.406286* 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.485097 Iterations: 119 Function evaluations: 285 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:50 -3832.406286* 0.0004 FIRE: 1 18:33:50 -3832.406286* 0.0004 FIRE: 2 18:33:50 -3832.406286* 0.0004 FIRE: 3 18:33:50 -3832.406286* 0.0004 FIRE: 4 18:33:50 -3832.406286* 0.0003 FIRE: 5 18:33:50 -3832.406286* 0.0001 FIRE: 6 18:33:50 -3832.406286* 0.0001 FIRE: 7 18:33:50 -3832.406286* 0.0001 FIRE: 8 18:33:50 -3832.406286* 0.0001 FIRE: 9 18:33:50 -3832.406286* 0.0001 FIRE: 10 18:33:50 -3832.406286* 0.0000 FIRE: 11 18:33:50 -3832.406286* 0.0001 FIRE: 12 18:33:50 -3832.406286* 0.0001 FIRE: 13 18:33:50 -3832.406286* 0.0001 FIRE: 14 18:33:50 -3832.406286* 0.0001 FIRE: 15 18:33:50 -3832.406286* 0.0001 FIRE: 16 18:33:50 -3832.406286* 0.0001 FIRE: 17 18:33:50 -3832.406286* 0.0001 FIRE: 18 18:33:50 -3832.406286* 0.0001 FIRE: 19 18:33:50 -3832.406286* 0.0000 FIRE: 20 18:33:50 -3832.406286* 0.0000 Optimization terminated successfully. Current function value: 3.485096 Iterations: 179 Function evaluations: 415 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.4850964050897346 Vacancy Formation Energy (unrelaxed): 3.6511529041922586 Unrelaxed Cell Volume: 6687.17444138138 Relaxed Cell Volume: 6686.505142385687 Relaxation Volume: 0.6692989956936799 Relaxed Cell Vector: [18.83937060038143, 4.4135374725644024e-07, 18.83937087749284, -5.70109905458433e-07, -3.446942344371401e-07, 18.83937089797908] Unrelaxed Cell Vector: [18.83999937772751, 0.0, 18.83999937772751, 0.0, 0.0, 18.83999937772751] Relaxed Cell: [[ 1.88393706e+01 0.00000000e+00 0.00000000e+00] [ 4.41353747e-07 1.88393709e+01 0.00000000e+00] [-5.70109905e-07 -3.44694234e-07 1.88393709e+01]] Unrelaxed Cell: [[18.83999938 0. 0. ] [ 0. 18.83999938 0. ] [ 0. 0. 18.83999938]] Supercell Size: 7 Unrelaxed Cell: [[21.97999927 0. 0. ] [ 0. 21.97999927 0. ] [ 0. 0. 21.97999927]] Unrelaxed Cell Vector: [21.979999274015427, 0.0, 21.979999274015427, 0.0, 0.0, 21.979999274015427] Unrelaxed Cell Energy: -6105.386284507165 Energy of Unrelaxed Cell With Vacancy: -6105.386284507165 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:52 -6092.835152* 0.6743 FIRE: 1 18:33:52 -6092.867063* 0.6022 FIRE: 2 18:33:52 -6092.918071* 0.4672 FIRE: 3 18:33:52 -6092.968319* 0.2856 FIRE: 4 18:33:52 -6092.992971* 0.0875 FIRE: 5 18:33:52 -6092.993645* 0.0842 FIRE: 6 18:33:52 -6092.994840* 0.0779 FIRE: 7 18:33:52 -6092.996301* 0.0687 FIRE: 8 18:33:52 -6092.997739* 0.0572 FIRE: 9 18:33:52 -6092.998913* 0.0437 FIRE: 10 18:33:52 -6092.999696* 0.0514 FIRE: 11 18:33:52 -6093.000109* 0.0615 FIRE: 12 18:33:52 -6093.000292* 0.0634 FIRE: 13 18:33:52 -6093.000320* 0.0623 FIRE: 14 18:33:52 -6093.000375* 0.0601 FIRE: 15 18:33:52 -6093.000452* 0.0568 FIRE: 16 18:33:52 -6093.000546* 0.0526 FIRE: 17 18:33:52 -6093.000649* 0.0474 FIRE: 18 18:33:52 -6093.000755* 0.0413 FIRE: 19 18:33:52 -6093.000854* 0.0344 FIRE: 20 18:33:52 -6093.000948* 0.0261 FIRE: 21 18:33:52 -6093.001025* 0.0163 FIRE: 22 18:33:52 -6093.001068* 0.0061 FIRE: 23 18:33:52 -6093.001072* 0.0078 FIRE: 24 18:33:52 -6093.001073* 0.0077 FIRE: 25 18:33:52 -6093.001075* 0.0076 FIRE: 26 18:33:52 -6093.001078* 0.0074 FIRE: 27 18:33:52 -6093.001082* 0.0071 FIRE: 28 18:33:52 -6093.001086* 0.0067 FIRE: 29 18:33:52 -6093.001091* 0.0063 FIRE: 30 18:33:52 -6093.001097* 0.0058 FIRE: 31 18:33:52 -6093.001103* 0.0052 FIRE: 32 18:33:52 -6093.001110* 0.0045 FIRE: 33 18:33:52 -6093.001117* 0.0040 FIRE: 34 18:33:52 -6093.001125* 0.0035 FIRE: 35 18:33:52 -6093.001132* 0.0032 FIRE: 36 18:33:52 -6093.001138* 0.0040 FIRE: 37 18:33:52 -6093.001143* 0.0051 FIRE: 38 18:33:52 -6093.001146* 0.0058 FIRE: 39 18:33:52 -6093.001150* 0.0057 FIRE: 40 18:33:52 -6093.001153* 0.0049 FIRE: 41 18:33:52 -6093.001155* 0.0031 FIRE: 42 18:33:52 -6093.001156* 0.0018 FIRE: 43 18:33:52 -6093.001157* 0.0017 FIRE: 44 18:33:52 -6093.001157* 0.0017 FIRE: 45 18:33:52 -6093.001157* 0.0015 FIRE: 46 18:33:52 -6093.001158* 0.0014 FIRE: 47 18:33:52 -6093.001158* 0.0012 FIRE: 48 18:33:52 -6093.001158* 0.0011 FIRE: 49 18:33:52 -6093.001159* 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.485105 Iterations: 298 Function evaluations: 549 Current VFE: 3.4851050385595954 Energy of Supercell: -6105.386284507165 Unrelaxed Cell Volume: 10618.985339786155 Current Relaxed Cell Volume: 10618.31805493091 Current Relaxation Volume: 0.6672848552443611 Current Cell: [[ 2.19795383e+01 0.00000000e+00 0.00000000e+00] [-6.10542766e-07 2.19795385e+01 0.00000000e+00] [-1.90289992e-06 2.46644260e-06 2.19795398e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:56 -6093.001199* 0.0015 FIRE: 1 18:33:56 -6093.001200* 0.0013 FIRE: 2 18:33:56 -6093.001200* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.485104 Iterations: 134 Function evaluations: 315 Current VFE: 3.4851041257497855 Energy of Supercell: -6105.386284507165 Unrelaxed Cell Volume: 10618.985339786155 Current Relaxed Cell Volume: 10618.31760487458 Current Relaxation Volume: 0.6677349115743709 Current Cell: [[ 2.19795386e+01 0.00000000e+00 0.00000000e+00] [-6.26529423e-07 2.19795382e+01 0.00000000e+00] [-1.95321173e-06 2.53099429e-06 2.19795388e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:58 -6093.001200* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.485104 Iterations: 130 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:00 -6093.001200* 0.0010 FIRE: 1 18:34:00 -6093.001201* 0.0009 FIRE: 2 18:34:00 -6093.001201* 0.0007 FIRE: 3 18:34:00 -6093.001201* 0.0004 FIRE: 4 18:34:00 -6093.001201* 0.0002 FIRE: 5 18:34:00 -6093.001201* 0.0001 FIRE: 6 18:34:00 -6093.001201* 0.0001 FIRE: 7 18:34:00 -6093.001201* 0.0001 FIRE: 8 18:34:00 -6093.001201* 0.0001 FIRE: 9 18:34:00 -6093.001201* 0.0001 FIRE: 10 18:34:00 -6093.001201* 0.0001 FIRE: 11 18:34:00 -6093.001201* 0.0001 FIRE: 12 18:34:00 -6093.001201* 0.0000 FIRE: 13 18:34:00 -6093.001201* 0.0000 FIRE: 14 18:34:00 -6093.001201* 0.0000 FIRE: 15 18:34:00 -6093.001201* 0.0000 FIRE: 16 18:34:00 -6093.001201* 0.0000 FIRE: 17 18:34:00 -6093.001201* 0.0000 FIRE: 18 18:34:00 -6093.001201* 0.0000 FIRE: 19 18:34:00 -6093.001201* 0.0000 FIRE: 20 18:34:00 -6093.001201* 0.0000 Optimization terminated successfully. Current function value: 3.485103 Iterations: 158 Function evaluations: 404 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.485103017899746 Vacancy Formation Energy (unrelaxed): 3.6511529041927133 Unrelaxed Cell Volume: 10618.985339786155 Relaxed Cell Volume: 10618.31760487458 Relaxation Volume: 0.6677349115743709 Relaxed Cell Vector: [21.97953795395253, -6.248552707673215e-07, 21.979537846499014, -2.0359841673311796e-06, 2.5605339464980626e-06, 21.97953752316586] Unrelaxed Cell Vector: [21.979999274015427, 0.0, 21.979999274015427, 0.0, 0.0, 21.979999274015427] Relaxed Cell: [[ 2.19795380e+01 0.00000000e+00 0.00000000e+00] [-6.24855271e-07 2.19795378e+01 0.00000000e+00] [-2.03598417e-06 2.56053395e-06 2.19795375e+01]] Unrelaxed Cell: [[21.97999927 0. 0. ] [ 0. 21.97999927 0. ] [ 0. 0. 21.97999927]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.6511529041945323, 3.6511529041922586, 3.6511529041927133] Formation Energy By Size: [3.4851005209129653, 3.4850964050897346, 3.485103017899746] Relaxation Volume By Size: [0.6660615826335743, 0.6692989956936799, 0.6677349115743709] [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: [3.6511529 3.6511529] Fitting Results: (array([3.65115290e+00, 6.74553126e-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: [3.48510052 3.48509641] Fitting Results: (array([3.48509075e+00, 1.22117832e-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: [0.66606158 0.669299 ] Fitting Results: (array([ 0.67374599, -0.96055113]), 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: [3.6511529 3.6511529] Fitting Results: (array([ 3.65115290e+00, -2.65257659e-10]), 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: [3.48509641 3.48510302] Fitting Results: (array([ 3.48511426, -0.00385772]), 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: [0.669299 0.66773491] Fitting Results: (array([0.66507474, 0.91243988]), 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: [3.6511529 3.6511529 3.6511529] Fitting Results: (array([3.65115290e+00, 4.02057111e-10]), array([7.34989993e-25]), 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 3.48509641 3.48510302] Fitting Results: (array([ 3.48510129e+00, -2.53041677e-04]), array([2.14444548e-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: [0.66606158 0.669299 0.66773491] Fitting Results: (array([ 0.66985869, -0.41688928]), array([2.91640695e-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: [3.6511529 3.6511529 3.6511529] Fitting Results: (array([ 3.65115290e+00, -5.30821131e-09, 2.43429535e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [3.48510052 3.48509641 3.48510302] Fitting Results: (array([ 3.48513892, -0.03109723, 0.13148919]), 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: [0.66606158 0.669299 0.66773491] Fitting Results: (array([ 0.65598391, 10.95780867, -48.49049513]), 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: [3.6511529 3.6511529 3.6511529] Fitting Results: (array([ 3.65115290e+00, -2.56573134e-09, 5.70661243e-08]), 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 3.48509641 3.48510302] Fitting Results: (array([ 3.48513215, -0.01628364, 0.30824438]), 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: [0.66606158 0.669299 0.66773491] Fitting Results: (array([ 0.6584784 , 5.49486385, -113.67415316]), 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: [3.6511529 3.6511529 3.6511529] Fitting Results: (array([ 3.65115290e+00, -1.66057417e-09, 1.84926854e-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: [3.48510052 3.48509641 3.48510302] Fitting Results: (array([ 3.48512775, -0.01139441, 0.99888795]), 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: [0.66606158 0.669299 0.66773491] Fitting Results: (array([ 0.66010269, 3.69181565, -368.36921687]), 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: [[3.651152904189136, 3.6511529041934865], [3.651152904191087], [3.651152904198051], [3.6511529041967985], [3.6511529041959845]] Formation Energy Fits By Size: [[3.4850907514863962, 3.4851142648837037], [3.4851012924853144], [3.4851389160260395], [3.4851321518306997], [3.4851277473362874]] Relaxation Volume Fits By Size: [[0.6737459916553634, 0.6650747370092469], [0.6698586892531138], [0.6559839055254151], [0.6584784008767584], [0.660102687326841]] [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" 3.6511529041934865 "source-unit" "eV" "source-std-uncert-value" 1.1078500392707957e-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" 3.139999896287918 "source-unit" "angstrom" } "host-b" { "source-value" 3.139999896287918 "source-unit" "angstrom" } "host-c" { "source-value" 3.139999896287918 "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" 8.899980006569486 "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" 3.139999896287918 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.139999896287918 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.139999896287918 "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" 3.4851142648837037 "source-unit" "eV" "source-std-uncert-value" 2.4676023791768495e-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" 3.139999896287918 "source-unit" "angstrom" } "host-b" { "source-value" 3.139999896287918 "source-unit" "angstrom" } "host-c" { "source-value" 3.139999896287918 "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" 8.899980006569486 "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" 3.139999896287918 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.139999896287918 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.139999896287918 "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" 0.6650747370092469 "source-unit" "angstrom^3" "source-std-uncert-value" 0.009160846058463836 } "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" 3.139999896287918 "source-unit" "angstrom" } "host-b" { "source-value" 3.139999896287918 "source-unit" "angstrom" } "host-c" { "source-value" 3.139999896287918 "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" ] } } ]