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_MarinicaVentelonGilbert_2013EAM2_W__MO_204305659515_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: -2224.995001640213 Energy of Unrelaxed Cell With Vacancy: -2224.995001640213 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:26 -2212.443869* 0.6743 FIRE: 1 18:33:26 -2212.475780* 0.6022 FIRE: 2 18:33:26 -2212.526788* 0.4672 FIRE: 3 18:33:26 -2212.577043* 0.2857 FIRE: 4 18:33:26 -2212.601727* 0.0874 FIRE: 5 18:33:26 -2212.602401* 0.0842 FIRE: 6 18:33:26 -2212.603597* 0.0778 FIRE: 7 18:33:26 -2212.605056* 0.0686 FIRE: 8 18:33:26 -2212.606488* 0.0571 FIRE: 9 18:33:26 -2212.607651* 0.0436 FIRE: 10 18:33:26 -2212.608418* 0.0518 FIRE: 11 18:33:26 -2212.608811* 0.0618 FIRE: 12 18:33:26 -2212.608972* 0.0635 FIRE: 13 18:33:26 -2212.609000* 0.0624 FIRE: 14 18:33:26 -2212.609055* 0.0602 FIRE: 15 18:33:26 -2212.609132* 0.0569 FIRE: 16 18:33:26 -2212.609225* 0.0526 FIRE: 17 18:33:26 -2212.609328* 0.0474 FIRE: 18 18:33:26 -2212.609432* 0.0413 FIRE: 19 18:33:26 -2212.609531* 0.0344 FIRE: 20 18:33:26 -2212.609624* 0.0261 FIRE: 21 18:33:26 -2212.609698* 0.0162 FIRE: 22 18:33:26 -2212.609738* 0.0056 FIRE: 23 18:33:26 -2212.609738* 0.0080 FIRE: 24 18:33:26 -2212.609739* 0.0079 FIRE: 25 18:33:26 -2212.609741* 0.0078 FIRE: 26 18:33:26 -2212.609743* 0.0075 FIRE: 27 18:33:26 -2212.609747* 0.0072 FIRE: 28 18:33:26 -2212.609751* 0.0069 FIRE: 29 18:33:26 -2212.609756* 0.0064 FIRE: 30 18:33:26 -2212.609761* 0.0060 FIRE: 31 18:33:26 -2212.609767* 0.0054 FIRE: 32 18:33:26 -2212.609773* 0.0046 FIRE: 33 18:33:26 -2212.609780* 0.0038 FIRE: 34 18:33:26 -2212.609786* 0.0031 FIRE: 35 18:33:26 -2212.609792* 0.0028 FIRE: 36 18:33:26 -2212.609796* 0.0041 FIRE: 37 18:33:26 -2212.609799* 0.0052 FIRE: 38 18:33:26 -2212.609801* 0.0058 FIRE: 39 18:33:26 -2212.609802* 0.0058 FIRE: 40 18:33:26 -2212.609804* 0.0050 FIRE: 41 18:33:26 -2212.609805* 0.0033 FIRE: 42 18:33:26 -2212.609805* 0.0032 FIRE: 43 18:33:26 -2212.609805* 0.0030 FIRE: 44 18:33:26 -2212.609806* 0.0027 FIRE: 45 18:33:26 -2212.609806* 0.0024 FIRE: 46 18:33:26 -2212.609807* 0.0020 FIRE: 47 18:33:26 -2212.609808* 0.0015 FIRE: 48 18:33:26 -2212.609808* 0.0011 FIRE: 49 18:33:26 -2212.609809* 0.0008 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.485102 Iterations: 236 Function evaluations: 471 Current VFE: 3.485101686464077 Energy of Supercell: -2224.995001640213 Unrelaxed Cell Volume: 3869.8926165401476 Current Relaxed Cell Volume: 3869.229297986585 Current Relaxation Volume: 0.6633185535624762 Current Cell: [[1.56991022e+01 0.00000000e+00 0.00000000e+00] [2.26049371e-05 1.56991013e+01 0.00000000e+00] [2.65861257e-05 1.86081763e-05 1.56991037e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:31 -2212.609920* 0.0021 FIRE: 1 18:33:31 -2212.609920* 0.0017 FIRE: 2 18:33:31 -2212.609921* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.485101 Iterations: 334 Function evaluations: 595 Current VFE: 3.48510098290717 Energy of Supercell: -2224.995001640213 Unrelaxed Cell Volume: 3869.8926165401476 Current Relaxed Cell Volume: 3869.2265104325243 Current Relaxation Volume: 0.6661061076233636 Current Cell: [[ 1.56990986e+01 0.00000000e+00 0.00000000e+00] [-4.41731865e-07 1.56990991e+01 0.00000000e+00] [ 6.12267895e-07 5.75973710e-07 1.56990982e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:35 -2212.609921* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.485101 Iterations: 127 Function evaluations: 299 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:36 -2212.609921* 0.0010 FIRE: 1 18:33:36 -2212.609921* 0.0008 FIRE: 2 18:33:36 -2212.609921* 0.0006 FIRE: 3 18:33:36 -2212.609921* 0.0002 FIRE: 4 18:33:36 -2212.609921* 0.0001 FIRE: 5 18:33:36 -2212.609921* 0.0003 FIRE: 6 18:33:36 -2212.609921* 0.0002 FIRE: 7 18:33:36 -2212.609921* 0.0002 FIRE: 8 18:33:36 -2212.609921* 0.0002 FIRE: 9 18:33:36 -2212.609921* 0.0001 FIRE: 10 18:33:36 -2212.609921* 0.0001 FIRE: 11 18:33:36 -2212.609921* 0.0000 FIRE: 12 18:33:36 -2212.609921* 0.0000 FIRE: 13 18:33:36 -2212.609921* 0.0000 FIRE: 14 18:33:36 -2212.609921* 0.0001 FIRE: 15 18:33:36 -2212.609921* 0.0001 FIRE: 16 18:33:36 -2212.609921* 0.0001 FIRE: 17 18:33:36 -2212.609921* 0.0001 FIRE: 18 18:33:36 -2212.609921* 0.0001 FIRE: 19 18:33:36 -2212.609921* 0.0000 FIRE: 20 18:33:36 -2212.609921* 0.0000 Optimization terminated successfully. Current function value: 3.485101 Iterations: 197 Function evaluations: 445 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.485100520972992 Vacancy Formation Energy (unrelaxed): 3.651152904083119 Unrelaxed Cell Volume: 3869.8926165401476 Relaxed Cell Volume: 3869.2265104325243 Relaxation Volume: 0.6661061076233636 Relaxed Cell Vector: [15.699096207794677, -4.544934914393353e-07, 15.699096614545544, 6.283436694638125e-07, 5.828792854270495e-07, 15.699095978338304] Unrelaxed Cell Vector: [15.69999948143959, 0.0, 15.69999948143959, 0.0, 0.0, 15.69999948143959] Relaxed Cell: [[ 1.56990962e+01 0.00000000e+00 0.00000000e+00] [-4.54493491e-07 1.56990966e+01 0.00000000e+00] [ 6.28343669e-07 5.82879285e-07 1.56990960e+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: -3844.7913628358097 Energy of Unrelaxed Cell With Vacancy: -3844.7913628358097 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:41 -3832.240230* 0.6743 FIRE: 1 18:33:41 -3832.272141* 0.6022 FIRE: 2 18:33:41 -3832.323149* 0.4672 FIRE: 3 18:33:41 -3832.373395* 0.2856 FIRE: 4 18:33:41 -3832.398045* 0.0875 FIRE: 5 18:33:41 -3832.398718* 0.0842 FIRE: 6 18:33:41 -3832.399914* 0.0779 FIRE: 7 18:33:41 -3832.401375* 0.0687 FIRE: 8 18:33:41 -3832.402813* 0.0572 FIRE: 9 18:33:41 -3832.403988* 0.0437 FIRE: 10 18:33:41 -3832.404772* 0.0515 FIRE: 11 18:33:41 -3832.405185* 0.0616 FIRE: 12 18:33:41 -3832.405366* 0.0634 FIRE: 13 18:33:41 -3832.405395* 0.0623 FIRE: 14 18:33:41 -3832.405449* 0.0602 FIRE: 15 18:33:41 -3832.405526* 0.0569 FIRE: 16 18:33:41 -3832.405619* 0.0527 FIRE: 17 18:33:41 -3832.405722* 0.0475 FIRE: 18 18:33:41 -3832.405827* 0.0414 FIRE: 19 18:33:42 -3832.405925* 0.0345 FIRE: 20 18:33:42 -3832.406019* 0.0262 FIRE: 21 18:33:42 -3832.406094* 0.0164 FIRE: 22 18:33:42 -3832.406137* 0.0060 FIRE: 23 18:33:42 -3832.406140* 0.0079 FIRE: 24 18:33:42 -3832.406141* 0.0078 FIRE: 25 18:33:42 -3832.406143* 0.0076 FIRE: 26 18:33:42 -3832.406146* 0.0074 FIRE: 27 18:33:42 -3832.406150* 0.0071 FIRE: 28 18:33:42 -3832.406154* 0.0068 FIRE: 29 18:33:42 -3832.406159* 0.0063 FIRE: 30 18:33:42 -3832.406164* 0.0059 FIRE: 31 18:33:42 -3832.406170* 0.0053 FIRE: 32 18:33:42 -3832.406177* 0.0046 FIRE: 33 18:33:42 -3832.406184* 0.0037 FIRE: 34 18:33:42 -3832.406191* 0.0034 FIRE: 35 18:33:42 -3832.406198* 0.0031 FIRE: 36 18:33:42 -3832.406203* 0.0041 FIRE: 37 18:33:42 -3832.406207* 0.0052 FIRE: 38 18:33:42 -3832.406210* 0.0058 FIRE: 39 18:33:42 -3832.406213* 0.0057 FIRE: 40 18:33:42 -3832.406215* 0.0049 FIRE: 41 18:33:42 -3832.406217* 0.0032 FIRE: 42 18:33:42 -3832.406218* 0.0018 FIRE: 43 18:33:42 -3832.406218* 0.0017 FIRE: 44 18:33:42 -3832.406218* 0.0017 FIRE: 45 18:33:42 -3832.406218* 0.0016 FIRE: 46 18:33:42 -3832.406219* 0.0014 FIRE: 47 18:33:42 -3832.406219* 0.0013 FIRE: 48 18:33:42 -3832.406219* 0.0011 FIRE: 49 18:33:42 -3832.406220* 0.0010 FIRE: 50 18:33:42 -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: 312 Function evaluations: 582 Current VFE: 3.4850982578950607 Energy of Supercell: -3844.7913628358097 Unrelaxed Cell Volume: 6687.17444138138 Current Relaxed Cell Volume: 6686.510097931044 Current Relaxation Volume: 0.6643434503366734 Current Cell: [[ 1.88393750e+01 0.00000000e+00 0.00000000e+00] [ 7.37603310e-07 1.88393757e+01 0.00000000e+00] [ 8.05513163e-07 -1.05997853e-07 1.88393757e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:52 -3832.406285* 0.0022 FIRE: 1 18:33:52 -3832.406285* 0.0018 FIRE: 2 18:33:52 -3832.406286* 0.0011 FIRE: 3 18:33:52 -3832.406286* 0.0004 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.485097 Iterations: 151 Function evaluations: 337 Current VFE: 3.4850968086348075 Energy of Supercell: -3844.7913628358097 Unrelaxed Cell Volume: 6687.17444138138 Current Relaxed Cell Volume: 6686.505271643985 Current Relaxation Volume: 0.6691697373953502 Current Cell: [[ 1.88393711e+01 0.00000000e+00 0.00000000e+00] [ 7.39920100e-07 1.88393707e+01 0.00000000e+00] [ 8.13616122e-07 -1.08676722e-07 1.88393709e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:56 -3832.406286* 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.485097 Iterations: 111 Function evaluations: 268 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:58 -3832.406286* 0.0004 FIRE: 1 18:33:58 -3832.406286* 0.0004 FIRE: 2 18:33:58 -3832.406286* 0.0004 FIRE: 3 18:33:58 -3832.406286* 0.0004 FIRE: 4 18:33:58 -3832.406286* 0.0003 FIRE: 5 18:33:58 -3832.406286* 0.0001 FIRE: 6 18:33:58 -3832.406286* 0.0001 FIRE: 7 18:33:58 -3832.406286* 0.0001 FIRE: 8 18:33:58 -3832.406286* 0.0001 FIRE: 9 18:33:58 -3832.406286* 0.0001 FIRE: 10 18:33:58 -3832.406286* 0.0000 FIRE: 11 18:33:58 -3832.406286* 0.0001 FIRE: 12 18:33:58 -3832.406286* 0.0001 FIRE: 13 18:33:58 -3832.406286* 0.0001 FIRE: 14 18:33:58 -3832.406286* 0.0001 FIRE: 15 18:33:58 -3832.406286* 0.0001 FIRE: 16 18:33:58 -3832.406286* 0.0001 FIRE: 17 18:33:58 -3832.406286* 0.0001 FIRE: 18 18:33:58 -3832.406286* 0.0001 FIRE: 19 18:33:58 -3832.406286* 0.0000 FIRE: 20 18:33:58 -3832.406286* 0.0000 Optimization terminated successfully. Current function value: 3.485096 Iterations: 169 Function evaluations: 398 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.485096406656794 Vacancy Formation Energy (unrelaxed): 3.6511529040881214 Unrelaxed Cell Volume: 6687.17444138138 Relaxed Cell Volume: 6686.505271643985 Relaxation Volume: 0.6691697373953502 Relaxed Cell Vector: [18.8393708111524, 7.479503103820858e-07, 18.839371141338944, 8.259165944299177e-07, -1.1307543062135764e-07, 18.839370809201498] Unrelaxed Cell Vector: [18.83999937772751, 0.0, 18.83999937772751, 0.0, 0.0, 18.83999937772751] Relaxed Cell: [[ 1.88393708e+01 0.00000000e+00 0.00000000e+00] [ 7.47950310e-07 1.88393711e+01 0.00000000e+00] [ 8.25916594e-07 -1.13075431e-07 1.88393708e+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: -6105.386284501072 Energy of Unrelaxed Cell With Vacancy: -6105.386284501072 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:03 -6092.835152* 0.6743 FIRE: 1 18:34:03 -6092.867063* 0.6022 FIRE: 2 18:34:03 -6092.918071* 0.4672 FIRE: 3 18:34:03 -6092.968319* 0.2856 FIRE: 4 18:34:03 -6092.992972* 0.0875 FIRE: 5 18:34:03 -6092.993645* 0.0842 FIRE: 6 18:34:03 -6092.994840* 0.0779 FIRE: 7 18:34:03 -6092.996301* 0.0687 FIRE: 8 18:34:03 -6092.997739* 0.0572 FIRE: 9 18:34:03 -6092.998912* 0.0437 FIRE: 10 18:34:03 -6092.999696* 0.0514 FIRE: 11 18:34:03 -6093.000109* 0.0615 FIRE: 12 18:34:03 -6093.000292* 0.0634 FIRE: 13 18:34:03 -6093.000321* 0.0623 FIRE: 14 18:34:03 -6093.000375* 0.0601 FIRE: 15 18:34:03 -6093.000452* 0.0568 FIRE: 16 18:34:03 -6093.000546* 0.0526 FIRE: 17 18:34:03 -6093.000649* 0.0474 FIRE: 18 18:34:03 -6093.000755* 0.0413 FIRE: 19 18:34:03 -6093.000854* 0.0344 FIRE: 20 18:34:03 -6093.000948* 0.0261 FIRE: 21 18:34:03 -6093.001025* 0.0163 FIRE: 22 18:34:03 -6093.001068* 0.0061 FIRE: 23 18:34:03 -6093.001072* 0.0078 FIRE: 24 18:34:03 -6093.001073* 0.0077 FIRE: 25 18:34:03 -6093.001075* 0.0076 FIRE: 26 18:34:03 -6093.001078* 0.0074 FIRE: 27 18:34:03 -6093.001082* 0.0071 FIRE: 28 18:34:03 -6093.001086* 0.0067 FIRE: 29 18:34:03 -6093.001091* 0.0063 FIRE: 30 18:34:03 -6093.001097* 0.0058 FIRE: 31 18:34:03 -6093.001103* 0.0052 FIRE: 32 18:34:03 -6093.001110* 0.0045 FIRE: 33 18:34:03 -6093.001117* 0.0040 FIRE: 34 18:34:03 -6093.001125* 0.0035 FIRE: 35 18:34:03 -6093.001132* 0.0032 FIRE: 36 18:34:03 -6093.001138* 0.0040 FIRE: 37 18:34:04 -6093.001143* 0.0051 FIRE: 38 18:34:04 -6093.001146* 0.0058 FIRE: 39 18:34:04 -6093.001150* 0.0057 FIRE: 40 18:34:04 -6093.001153* 0.0049 FIRE: 41 18:34:04 -6093.001155* 0.0031 FIRE: 42 18:34:04 -6093.001156* 0.0018 FIRE: 43 18:34:04 -6093.001157* 0.0017 FIRE: 44 18:34:04 -6093.001157* 0.0017 FIRE: 45 18:34:04 -6093.001157* 0.0015 FIRE: 46 18:34:04 -6093.001157* 0.0014 FIRE: 47 18:34:04 -6093.001158* 0.0012 FIRE: 48 18:34:04 -6093.001158* 0.0011 FIRE: 49 18:34:04 -6093.001159* 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.485105 Iterations: 271 Function evaluations: 523 Current VFE: 3.485105039823793 Energy of Supercell: -6105.386284501072 Unrelaxed Cell Volume: 10618.985339786155 Current Relaxed Cell Volume: 10618.318558692888 Current Relaxation Volume: 0.6667810932667635 Current Cell: [[ 2.19795391e+01 0.00000000e+00 0.00000000e+00] [-1.28563171e-06 2.19795395e+01 0.00000000e+00] [-1.68234338e-06 -1.28843766e-07 2.19795390e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:15 -6093.001199* 0.0015 FIRE: 1 18:34:15 -6093.001200* 0.0013 FIRE: 2 18:34:15 -6093.001200* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.485104 Iterations: 126 Function evaluations: 306 Current VFE: 3.485104127030354 Energy of Supercell: -6105.386284501072 Unrelaxed Cell Volume: 10618.985339786155 Current Relaxed Cell Volume: 10618.317449073944 Current Relaxation Volume: 0.6678907122113742 Current Cell: [[ 2.19795385e+01 0.00000000e+00 0.00000000e+00] [-1.30908855e-06 2.19795387e+01 0.00000000e+00] [-1.65943863e-06 -1.31560735e-07 2.19795382e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:20 -6093.001200* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.485104 Iterations: 119 Function evaluations: 295 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:24 -6093.001200* 0.0010 FIRE: 1 18:34:24 -6093.001201* 0.0009 FIRE: 2 18:34:24 -6093.001201* 0.0007 FIRE: 3 18:34:24 -6093.001201* 0.0004 FIRE: 4 18:34:24 -6093.001201* 0.0002 FIRE: 5 18:34:24 -6093.001201* 0.0001 FIRE: 6 18:34:24 -6093.001201* 0.0001 FIRE: 7 18:34:24 -6093.001201* 0.0001 FIRE: 8 18:34:24 -6093.001201* 0.0001 FIRE: 9 18:34:24 -6093.001201* 0.0001 FIRE: 10 18:34:24 -6093.001201* 0.0001 FIRE: 11 18:34:24 -6093.001201* 0.0001 FIRE: 12 18:34:24 -6093.001201* 0.0000 FIRE: 13 18:34:24 -6093.001201* 0.0000 FIRE: 14 18:34:24 -6093.001201* 0.0000 FIRE: 15 18:34:24 -6093.001201* 0.0000 FIRE: 16 18:34:24 -6093.001201* 0.0000 FIRE: 17 18:34:24 -6093.001201* 0.0000 FIRE: 18 18:34:24 -6093.001201* 0.0000 FIRE: 19 18:34:24 -6093.001201* 0.0000 FIRE: 20 18:34:24 -6093.001201* 0.0000 Optimization terminated successfully. Current function value: 3.485103 Iterations: 174 Function evaluations: 411 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.4851030190475285 Vacancy Formation Energy (unrelaxed): 3.651152904052651 Unrelaxed Cell Volume: 10618.985339786155 Relaxed Cell Volume: 10618.317449073944 Relaxation Volume: 0.6678907122113742 Relaxed Cell Vector: [21.97953721742966, -1.2363481949534883e-06, 21.979538432874957, -1.6930451448183863e-06, -1.403623902170587e-07, 21.979536861321716] Unrelaxed Cell Vector: [21.979999274015427, 0.0, 21.979999274015427, 0.0, 0.0, 21.979999274015427] Relaxed Cell: [[ 2.19795372e+01 0.00000000e+00 0.00000000e+00] [-1.23634819e-06 2.19795384e+01 0.00000000e+00] [-1.69304514e-06 -1.40362390e-07 2.19795369e+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: [3.651152904083119, 3.6511529040881214, 3.651152904052651] Formation Energy By Size: [3.485100520972992, 3.485096406656794, 3.4851030190475285] Relaxation Volume By Size: [0.6661061076233636, 0.6691697373953502, 0.6678907122113742] [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, -1.48420322e-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 3.48509641] Fitting Results: (array([3.48509076e+00, 1.22073118e-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: [0.66610611 0.66916974] Fitting Results: (array([ 0.67337802, -0.90898905]), 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, 2.06926622e-08]), 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([ 3.48511427, -0.00385747]), 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: [0.66916974 0.66789071] Fitting Results: (array([0.66571536, 0.74614502]), 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, 4.95289367e-09]), array([4.08846413e-22]), 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, -2.53288032e-04]), array([2.14386138e-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: [0.66610611 0.66916974 0.66789071] Fitting Results: (array([ 0.66994287, -0.42856323]), array([2.27741985e-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, 1.39630660e-07, -5.74133188e-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 3.48509641 3.48510302] Fitting Results: (array([ 3.48513891, -0.03109327, 0.13147128]), 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: [0.66610611 0.66916974 0.66789071] Fitting Results: (array([ 0.65768193, 9.62308685, -42.85032372]), 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, 7.49487487e-08, -1.34591539e-06]), 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, -0.0162817 , 0.3082024 ]), 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: [0.66610611 0.66916974 0.66789071] Fitting Results: (array([ 0.65988628, 4.7955644 , -100.45214528]), 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, 5.36004452e-08, -4.36153502e-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 3.48509641 3.48510302] Fitting Results: (array([ 3.48512775, -0.01139314, 0.9987519 ]), 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: [0.66610611 0.66916974 0.66789071] Fitting Results: (array([ 0.66132164, 3.20223773, -325.52235545]), 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: [[3.6511529040949933, 3.6511529039923234], [3.6511529040489674], [3.6511529038846864], [3.6511529039142214], [3.651152903933455]] Formation Energy Fits By Size: [[3.485090755123556, 3.4851142653183844], [3.4851012946868103], [3.485138913103285], [3.485132149829214], [3.4851277459346863]] Relaxation Volume Fits By Size: [[0.673378020049178, 0.6657153622921711], [0.6699428691832335], [0.6576819307727279], [0.659886278924624], [0.6613216365140708]] [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" 3.6511529039923234 "source-unit" "eV" "source-std-uncert-value" 1.1079828307161488e-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" 8.899980006557964 "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" 3.4851142653183844 "source-unit" "eV" "source-std-uncert-value" 2.4672675705108677e-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" 8.899980006557964 "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" 0.6657153622921711 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008148893044554649 } "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" ] } } ]