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: Fe bcc MJ_MorrisAgaLevashov_2008_Fe__MO_857282754307_003 [2.8599998205900192] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.2999991 0. 0. ] [ 0. 14.2999991 0. ] [ 0. 0. 14.2999991]] Unrelaxed Cell Vector: [14.299999102950096, 0.0, 14.299999102950096, 0.0, 0.0, 14.299999102950096] Unrelaxed Cell Energy: -384.2972518272308 Energy of Unrelaxed Cell With Vacancy: -384.2972518272308 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:05 -381.222874* 0.3524 FIRE: 1 16:02:05 -381.237398* 0.3333 FIRE: 2 16:02:05 -381.263579* 0.2962 FIRE: 3 16:02:05 -381.296354* 0.2430 FIRE: 4 16:02:05 -381.329639* 0.1772 FIRE: 5 16:02:05 -381.357737* 0.1149 FIRE: 6 16:02:05 -381.376626* 0.0778 FIRE: 7 16:02:05 -381.384905* 0.0707 FIRE: 8 16:02:05 -381.383522* 0.0885 FIRE: 9 16:02:05 -381.383889* 0.0865 FIRE: 10 16:02:05 -381.384592* 0.0826 FIRE: 11 16:02:05 -381.385566* 0.0769 FIRE: 12 16:02:05 -381.386727* 0.0694 FIRE: 13 16:02:05 -381.387975* 0.0606 FIRE: 14 16:02:05 -381.389204* 0.0505 FIRE: 15 16:02:05 -381.390318* 0.0395 FIRE: 16 16:02:05 -381.391317* 0.0268 FIRE: 17 16:02:05 -381.392054* 0.0126 FIRE: 18 16:02:05 -381.392397* 0.0109 FIRE: 19 16:02:05 -381.392313* 0.0151 FIRE: 20 16:02:05 -381.392326* 0.0149 FIRE: 21 16:02:05 -381.392351* 0.0144 FIRE: 22 16:02:05 -381.392387* 0.0137 FIRE: 23 16:02:05 -381.392431* 0.0128 FIRE: 24 16:02:05 -381.392481* 0.0117 FIRE: 25 16:02:05 -381.392534* 0.0104 FIRE: 26 16:02:05 -381.392587* 0.0090 FIRE: 27 16:02:05 -381.392642* 0.0072 FIRE: 28 16:02:05 -381.392694* 0.0053 FIRE: 29 16:02:05 -381.392735* 0.0036 FIRE: 30 16:02:05 -381.392760* 0.0029 FIRE: 31 16:02:05 -381.392764* 0.0039 FIRE: 32 16:02:05 -381.392764* 0.0038 FIRE: 33 16:02:05 -381.392765* 0.0038 FIRE: 34 16:02:05 -381.392766* 0.0037 FIRE: 35 16:02:05 -381.392768* 0.0036 FIRE: 36 16:02:05 -381.392770* 0.0034 FIRE: 37 16:02:05 -381.392772* 0.0032 FIRE: 38 16:02:05 -381.392774* 0.0030 FIRE: 39 16:02:05 -381.392776* 0.0027 FIRE: 40 16:02:05 -381.392779* 0.0024 FIRE: 41 16:02:05 -381.392781* 0.0020 FIRE: 42 16:02:05 -381.392784* 0.0016 FIRE: 43 16:02:05 -381.392786* 0.0011 FIRE: 44 16:02:06 -381.392788* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.367193 Iterations: 396 Function evaluations: 687 Current VFE: 1.3671926816851965 Energy of Supercell: -384.2972518272308 Unrelaxed Cell Volume: 2924.206449686827 Current Relaxed Cell Volume: 2923.428081362376 Current Relaxation Volume: 0.7783683244510939 Current Cell: [[ 1.42987303e+01 0.00000000e+00 0.00000000e+00] [-8.86302184e-08 1.42987302e+01 0.00000000e+00] [ 2.71069719e-07 2.23080278e-07 1.42987301e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:07 -381.392870* 0.0012 FIRE: 1 16:02:07 -381.392871* 0.0012 FIRE: 2 16:02:07 -381.392872* 0.0011 FIRE: 3 16:02:07 -381.392873* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.367190 Iterations: 139 Function evaluations: 323 Current VFE: 1.3671898962692808 Energy of Supercell: -384.2972518272308 Unrelaxed Cell Volume: 2924.206449686827 Current Relaxed Cell Volume: 2923.4269471164307 Current Relaxation Volume: 0.7795025703962892 Current Cell: [[ 1.42987283e+01 0.00000000e+00 0.00000000e+00] [-9.04209658e-08 1.42987284e+01 0.00000000e+00] [ 2.63397074e-07 2.30528927e-07 1.42987284e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:07 -381.392873* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.367190 Iterations: 102 Function evaluations: 260 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:08 -381.392873* 0.0009 FIRE: 1 16:02:08 -381.392873* 0.0009 FIRE: 2 16:02:08 -381.392874* 0.0008 FIRE: 3 16:02:08 -381.392875* 0.0007 FIRE: 4 16:02:08 -381.392876* 0.0006 FIRE: 5 16:02:08 -381.392877* 0.0006 FIRE: 6 16:02:08 -381.392878* 0.0005 FIRE: 7 16:02:08 -381.392879* 0.0004 FIRE: 8 16:02:08 -381.392879* 0.0002 FIRE: 9 16:02:08 -381.392880* 0.0001 FIRE: 10 16:02:08 -381.392879* 0.0002 FIRE: 11 16:02:08 -381.392879* 0.0002 FIRE: 12 16:02:08 -381.392879* 0.0002 FIRE: 13 16:02:08 -381.392879* 0.0002 FIRE: 14 16:02:08 -381.392879* 0.0002 FIRE: 15 16:02:08 -381.392879* 0.0001 FIRE: 16 16:02:08 -381.392879* 0.0001 FIRE: 17 16:02:08 -381.392880* 0.0001 FIRE: 18 16:02:08 -381.392880* 0.0001 FIRE: 19 16:02:08 -381.392880* 0.0001 FIRE: 20 16:02:08 -381.392880* 0.0001 Optimization terminated successfully. Current function value: 1.367183 Iterations: 191 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.3671832337822707 Vacancy Formation Energy (unrelaxed): 1.537189007308939 Unrelaxed Cell Volume: 2924.206449686827 Relaxed Cell Volume: 2923.4269471164307 Relaxation Volume: 0.7795025703962892 Relaxed Cell Vector: [14.298719456425793, -8.889035154776535e-08, 14.2987194443647, 2.6645517292507616e-07, 2.3734434519855677e-07, 14.298719397318209] Unrelaxed Cell Vector: [14.299999102950096, 0.0, 14.299999102950096, 0.0, 0.0, 14.299999102950096] Relaxed Cell: [[ 1.42987195e+01 0.00000000e+00 0.00000000e+00] [-8.88903515e-08 1.42987194e+01 0.00000000e+00] [ 2.66455173e-07 2.37344345e-07 1.42987194e+01]] Unrelaxed Cell: [[14.2999991 0. 0. ] [ 0. 14.2999991 0. ] [ 0. 0. 14.2999991]] Supercell Size: 6 Unrelaxed Cell: [[17.15999892 0. 0. ] [ 0. 17.15999892 0. ] [ 0. 0. 17.15999892]] Unrelaxed Cell Vector: [17.159998923540115, 0.0, 17.159998923540115, 0.0, 0.0, 17.159998923540115] Unrelaxed Cell Energy: -664.0656511574495 Energy of Unrelaxed Cell With Vacancy: -664.0656511574495 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:08 -660.991273* 0.3524 FIRE: 1 16:02:08 -661.005797* 0.3333 FIRE: 2 16:02:08 -661.031979* 0.2962 FIRE: 3 16:02:08 -661.064753* 0.2430 FIRE: 4 16:02:08 -661.098040* 0.1772 FIRE: 5 16:02:08 -661.126144* 0.1149 FIRE: 6 16:02:08 -661.145050* 0.0778 FIRE: 7 16:02:08 -661.153367* 0.0707 FIRE: 8 16:02:08 -661.152033* 0.0882 FIRE: 9 16:02:08 -661.152399* 0.0862 FIRE: 10 16:02:08 -661.153099* 0.0823 FIRE: 11 16:02:08 -661.154069* 0.0765 FIRE: 12 16:02:08 -661.155225* 0.0691 FIRE: 13 16:02:08 -661.156467* 0.0602 FIRE: 14 16:02:08 -661.157691* 0.0501 FIRE: 15 16:02:08 -661.158801* 0.0392 FIRE: 16 16:02:08 -661.159800* 0.0265 FIRE: 17 16:02:08 -661.160546* 0.0124 FIRE: 18 16:02:08 -661.160915* 0.0113 FIRE: 19 16:02:08 -661.160882* 0.0151 FIRE: 20 16:02:08 -661.160896* 0.0149 FIRE: 21 16:02:08 -661.160924* 0.0144 FIRE: 22 16:02:08 -661.160963* 0.0137 FIRE: 23 16:02:08 -661.161012* 0.0127 FIRE: 24 16:02:08 -661.161068* 0.0116 FIRE: 25 16:02:08 -661.161127* 0.0103 FIRE: 26 16:02:08 -661.161186* 0.0088 FIRE: 27 16:02:08 -661.161249* 0.0071 FIRE: 28 16:02:08 -661.161309* 0.0053 FIRE: 29 16:02:08 -661.161361* 0.0039 FIRE: 30 16:02:08 -661.161398* 0.0039 FIRE: 31 16:02:08 -661.161415* 0.0043 FIRE: 32 16:02:08 -661.161415* 0.0059 FIRE: 33 16:02:08 -661.161416* 0.0059 FIRE: 34 16:02:08 -661.161419* 0.0057 FIRE: 35 16:02:08 -661.161422* 0.0055 FIRE: 36 16:02:08 -661.161427* 0.0053 FIRE: 37 16:02:08 -661.161431* 0.0050 FIRE: 38 16:02:08 -661.161437* 0.0047 FIRE: 39 16:02:08 -661.161443* 0.0043 FIRE: 40 16:02:08 -661.161449* 0.0038 FIRE: 41 16:02:08 -661.161456* 0.0032 FIRE: 42 16:02:08 -661.161462* 0.0025 FIRE: 43 16:02:08 -661.161468* 0.0018 FIRE: 44 16:02:08 -661.161473* 0.0015 FIRE: 45 16:02:08 -661.161477* 0.0015 FIRE: 46 16:02:08 -661.161480* 0.0015 FIRE: 47 16:02:08 -661.161483* 0.0017 FIRE: 48 16:02:08 -661.161486* 0.0018 FIRE: 49 16:02:08 -661.161490* 0.0016 FIRE: 50 16:02:08 -661.161494* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.366920 Iterations: 341 Function evaluations: 617 Current VFE: 1.3669197579755519 Energy of Supercell: -664.0656511574495 Unrelaxed Cell Volume: 5053.028745058841 Current Relaxed Cell Volume: 5052.246971766605 Current Relaxation Volume: 0.7817732922358118 Current Cell: [[1.71591140e+01 0.00000000e+00 0.00000000e+00] [2.17115389e-08 1.71591137e+01 0.00000000e+00] [4.14907453e-07 1.57175812e-07 1.71591140e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:10 -661.161542* 0.0014 FIRE: 1 16:02:10 -661.161543* 0.0013 FIRE: 2 16:02:10 -661.161544* 0.0011 FIRE: 3 16:02:10 -661.161546* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.366916 Iterations: 132 Function evaluations: 308 Current VFE: 1.3669164242304532 Energy of Supercell: -664.0656511574495 Unrelaxed Cell Volume: 5053.028745058841 Current Relaxed Cell Volume: 5052.246168709806 Current Relaxation Volume: 0.7825763490354802 Current Cell: [[1.71591132e+01 0.00000000e+00 0.00000000e+00] [2.20591406e-08 1.71591130e+01 0.00000000e+00] [4.10712850e-07 1.60748321e-07 1.71591129e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:10 -661.161546* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.366916 Iterations: 97 Function evaluations: 258 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:11 -661.161546* 0.0008 FIRE: 1 16:02:11 -661.161546* 0.0007 FIRE: 2 16:02:11 -661.161546* 0.0006 FIRE: 3 16:02:11 -661.161547* 0.0004 FIRE: 4 16:02:11 -661.161547* 0.0003 FIRE: 5 16:02:11 -661.161547* 0.0002 FIRE: 6 16:02:11 -661.161547* 0.0003 FIRE: 7 16:02:11 -661.161547* 0.0003 FIRE: 8 16:02:11 -661.161547* 0.0003 FIRE: 9 16:02:11 -661.161547* 0.0002 FIRE: 10 16:02:11 -661.161547* 0.0002 FIRE: 11 16:02:11 -661.161547* 0.0002 FIRE: 12 16:02:11 -661.161547* 0.0002 FIRE: 13 16:02:11 -661.161547* 0.0001 FIRE: 14 16:02:11 -661.161547* 0.0001 FIRE: 15 16:02:11 -661.161547* 0.0001 FIRE: 16 16:02:11 -661.161548* 0.0001 FIRE: 17 16:02:11 -661.161548* 0.0001 FIRE: 18 16:02:11 -661.161548* 0.0001 FIRE: 19 16:02:11 -661.161548* 0.0001 FIRE: 20 16:02:11 -661.161548* 0.0001 Optimization terminated successfully. Current function value: 1.366915 Iterations: 177 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.36691451417164 Vacancy Formation Energy (unrelaxed): 1.5371890073088252 Unrelaxed Cell Volume: 5053.028745058841 Relaxed Cell Volume: 5052.246168709806 Relaxation Volume: 0.7825763490354802 Relaxed Cell Vector: [17.159110787012665, 2.266200591153906e-08, 17.159110495487013, 4.134077419649028e-07, 1.588123183869552e-07, 17.15911085010498] Unrelaxed Cell Vector: [17.159998923540115, 0.0, 17.159998923540115, 0.0, 0.0, 17.159998923540115] Relaxed Cell: [[1.71591108e+01 0.00000000e+00 0.00000000e+00] [2.26620059e-08 1.71591105e+01 0.00000000e+00] [4.13407742e-07 1.58812318e-07 1.71591109e+01]] Unrelaxed Cell: [[17.15999892 0. 0. ] [ 0. 17.15999892 0. ] [ 0. 0. 17.15999892]] Supercell Size: 7 Unrelaxed Cell: [[20.01999874 0. 0. ] [ 0. 20.01999874 0. ] [ 0. 0. 20.01999874]] Unrelaxed Cell Vector: [20.019998744130135, 0.0, 20.019998744130135, 0.0, 0.0, 20.019998744130135] Unrelaxed Cell Energy: -1054.5116590139032 Energy of Unrelaxed Cell With Vacancy: -1054.5116590139032 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:12 -1051.437281* 0.3524 FIRE: 1 16:02:12 -1051.451805* 0.3333 FIRE: 2 16:02:12 -1051.477987* 0.2962 FIRE: 3 16:02:12 -1051.510761* 0.2430 FIRE: 4 16:02:12 -1051.544048* 0.1772 FIRE: 5 16:02:12 -1051.572151* 0.1149 FIRE: 6 16:02:12 -1051.591059* 0.0778 FIRE: 7 16:02:12 -1051.599378* 0.0707 FIRE: 8 16:02:12 -1051.598050* 0.0882 FIRE: 9 16:02:12 -1051.598416* 0.0862 FIRE: 10 16:02:12 -1051.599116* 0.0823 FIRE: 11 16:02:12 -1051.600087* 0.0765 FIRE: 12 16:02:12 -1051.601243* 0.0691 FIRE: 13 16:02:12 -1051.602485* 0.0602 FIRE: 14 16:02:12 -1051.603709* 0.0501 FIRE: 15 16:02:12 -1051.604819* 0.0391 FIRE: 16 16:02:12 -1051.605817* 0.0264 FIRE: 17 16:02:12 -1051.606561* 0.0123 FIRE: 18 16:02:12 -1051.606929* 0.0114 FIRE: 19 16:02:12 -1051.606895* 0.0152 FIRE: 20 16:02:12 -1051.606909* 0.0149 FIRE: 21 16:02:12 -1051.606937* 0.0144 FIRE: 22 16:02:12 -1051.606977* 0.0137 FIRE: 23 16:02:12 -1051.607027* 0.0128 FIRE: 24 16:02:12 -1051.607083* 0.0117 FIRE: 25 16:02:12 -1051.607144* 0.0103 FIRE: 26 16:02:12 -1051.607205* 0.0089 FIRE: 27 16:02:12 -1051.607269* 0.0071 FIRE: 28 16:02:12 -1051.607332* 0.0053 FIRE: 29 16:02:12 -1051.607387* 0.0038 FIRE: 30 16:02:12 -1051.607428* 0.0039 FIRE: 31 16:02:12 -1051.607451* 0.0043 FIRE: 32 16:02:12 -1051.607457* 0.0059 FIRE: 33 16:02:12 -1051.607459* 0.0059 FIRE: 34 16:02:12 -1051.607461* 0.0058 FIRE: 35 16:02:12 -1051.607465* 0.0056 FIRE: 36 16:02:12 -1051.607470* 0.0053 FIRE: 37 16:02:12 -1051.607476* 0.0050 FIRE: 38 16:02:12 -1051.607482* 0.0047 FIRE: 39 16:02:12 -1051.607488* 0.0043 FIRE: 40 16:02:12 -1051.607496* 0.0038 FIRE: 41 16:02:12 -1051.607504* 0.0033 FIRE: 42 16:02:12 -1051.607512* 0.0026 FIRE: 43 16:02:12 -1051.607520* 0.0019 FIRE: 44 16:02:12 -1051.607528* 0.0017 FIRE: 45 16:02:12 -1051.607535* 0.0017 FIRE: 46 16:02:12 -1051.607542* 0.0016 FIRE: 47 16:02:12 -1051.607548* 0.0017 FIRE: 48 16:02:12 -1051.607556* 0.0018 FIRE: 49 16:02:12 -1051.607565* 0.0015 FIRE: 50 16:02:12 -1051.607573* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.366867 Iterations: 264 Function evaluations: 498 Current VFE: 1.3668669200371824 Energy of Supercell: -1054.5116590139032 Unrelaxed Cell Volume: 8024.022497940661 Current Relaxed Cell Volume: 8023.242222662311 Current Relaxation Volume: 0.7802752783500182 Current Cell: [[ 2.00193500e+01 0.00000000e+00 0.00000000e+00] [-2.56372815e-07 2.00193495e+01 0.00000000e+00] [-2.52754868e-07 5.39330638e-07 2.00193499e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:14 -1051.607603* 0.0013 FIRE: 1 16:02:14 -1051.607604* 0.0012 FIRE: 2 16:02:14 -1051.607605* 0.0010 FIRE: 3 16:02:14 -1051.607607* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.366863 Iterations: 122 Function evaluations: 292 Current VFE: 1.366863381208077 Energy of Supercell: -1054.5116590139032 Unrelaxed Cell Volume: 8024.022497940661 Current Relaxed Cell Volume: 8023.241217632432 Current Relaxation Volume: 0.7812803082288156 Current Cell: [[ 2.00193491e+01 0.00000000e+00 0.00000000e+00] [-2.57764022e-07 2.00193490e+01 0.00000000e+00] [-2.56118091e-07 5.43834084e-07 2.00193489e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:14 -1051.607607* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.366863 Iterations: 129 Function evaluations: 294 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:15 -1051.607607* 0.0007 FIRE: 1 16:02:15 -1051.607607* 0.0007 FIRE: 2 16:02:15 -1051.607607* 0.0006 FIRE: 3 16:02:15 -1051.607608* 0.0005 FIRE: 4 16:02:15 -1051.607609* 0.0003 FIRE: 5 16:02:15 -1051.607609* 0.0003 FIRE: 6 16:02:15 -1051.607610* 0.0004 FIRE: 7 16:02:15 -1051.607610* 0.0004 FIRE: 8 16:02:15 -1051.607611* 0.0004 FIRE: 9 16:02:15 -1051.607611* 0.0003 FIRE: 10 16:02:15 -1051.607612* 0.0002 FIRE: 11 16:02:15 -1051.607612* 0.0001 FIRE: 12 16:02:15 -1051.607612* 0.0002 FIRE: 13 16:02:15 -1051.607612* 0.0002 FIRE: 14 16:02:15 -1051.607612* 0.0002 FIRE: 15 16:02:15 -1051.607612* 0.0002 FIRE: 16 16:02:15 -1051.607612* 0.0001 FIRE: 17 16:02:15 -1051.607612* 0.0001 FIRE: 18 16:02:15 -1051.607612* 0.0000 FIRE: 19 16:02:15 -1051.607612* 0.0001 FIRE: 20 16:02:15 -1051.607612* 0.0001 Optimization terminated successfully. Current function value: 1.366858 Iterations: 183 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.366857839105478 Vacancy Formation Energy (unrelaxed): 1.5371890073079157 Unrelaxed Cell Volume: 8024.022497940661 Relaxed Cell Volume: 8023.241217632432 Relaxation Volume: 0.7812803082288156 Relaxed Cell Vector: [20.019345937231435, -2.5539677884566984e-07, 20.01934581249151, -2.6248373461738315e-07, 5.526543750793143e-07, 20.01934603639596] Unrelaxed Cell Vector: [20.019998744130135, 0.0, 20.019998744130135, 0.0, 0.0, 20.019998744130135] Relaxed Cell: [[ 2.00193459e+01 0.00000000e+00 0.00000000e+00] [-2.55396779e-07 2.00193458e+01 0.00000000e+00] [-2.62483735e-07 5.52654375e-07 2.00193460e+01]] Unrelaxed Cell: [[20.01999874 0. 0. ] [ 0. 20.01999874 0. ] [ 0. 0. 20.01999874]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.537189007308939, 1.5371890073088252, 1.5371890073079157] Formation Energy By Size: [1.3671832337822707, 1.36691451417164, 1.366857839105478] Relaxation Volume By Size: [0.7795025703962892, 0.7825763490354802, 0.7812803082288156] [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: [1.53718901 1.53718901] Fitting Results: (array([1.53718901e+00, 3.37276553e-11]), 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: [1.36718323 1.36691451] Fitting Results: (array([1.36654539, 0.07972999]), 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: [0.77950257 0.78257635] Fitting Results: (array([ 0.78679857, -0.91200026]), 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: [1.53718901 1.53718901] Fitting Results: (array([1.53718901e+00, 5.30332133e-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: [1.36691451 1.36685784] Fitting Results: (array([1.36676145, 0.03306254]), 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: [0.78257635 0.78128031] Fitting Results: (array([0.77907602, 0.75607143]), 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: [1.53718901 1.53718901 1.53718901] Fitting Results: (array([1.53718901e+00, 1.77863897e-10]), array([2.0531181e-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: [1.36718323 1.36691451 1.36685784] Fitting Results: (array([1.36664225, 0.06618411]), array([1.810527e-09]), 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: [0.77950257 0.78257635 0.78128031] Fitting Results: (array([ 0.78333657, -0.42781911]), array([2.3131626e-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: [1.53718901 1.53718901 1.53718901] Fitting Results: (array([ 1.53718901e+00, 3.19588850e-09, -1.28658807e-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: [1.36718323 1.36691451 1.36685784] Fitting Results: (array([ 1.36698795, -0.21722794, 1.20818951]), 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: [0.77950257 0.78257635 0.78128031] Fitting Results: (array([ 0.77097979, 9.70240122, -43.1852698 ]), 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: [1.53718901 1.53718901 1.53718901] Fitting Results: (array([ 1.53718901e+00, 1.74641688e-09, -3.01609232e-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: [1.36718323 1.36691451 1.36685784] Fitting Results: (array([ 1.3669258 , -0.08111317, 2.83230597]), 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: [0.77950257 0.78257635 0.78128031] Fitting Results: (array([ 0.77320137, 4.83714371, -101.23734477]), 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: [1.53718901 1.53718901 1.53718901] Fitting Results: (array([ 1.53718901e+00, 1.26801791e-09, -9.77386270e-08]), 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: [1.36718323 1.36691451 1.36685784] Fitting Results: (array([ 1.36688533, -0.03618841, 9.17828991]), 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: [0.77950257 0.78257635 0.78128031] Fitting Results: (array([ 0.77464795, 3.23136256, -328.0668505 ]), 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: [[1.5371890073086691, 1.5371890073063692], [1.5371890073076386], [1.5371890073039562], [1.5371890073046186], [1.53718900730505]] Formation Energy Fits By Size: [[1.366545393827367, 1.3667614468669667], [1.366642249880398], [1.3669879540859007], [1.3669258012228012], [1.3668853304905904]] Relaxation Volume Fits By Size: [[0.7867985724409626, 0.7790760183529134], [0.7833365701952527], [0.7709797922928618], [0.7732013710677121], [0.7746479483482984]] [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" 1.5371890073063692 "source-unit" "eV" "source-std-uncert-value" 5.542102599065927e-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" 2.8599998205900192 "source-unit" "angstrom" } "host-b" { "source-value" 2.8599998205900192 "source-unit" "angstrom" } "host-c" { "source-value" 2.8599998205900192 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.5371890073088879 "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" 2.8599998205900192 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8599998205900192 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8599998205900192 "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" [ "Fe" ] } } { "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" 1.3667614468669667 "source-unit" "eV" "source-std-uncert-value" 0.0002265750099425015 } "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" 2.8599998205900192 "source-unit" "angstrom" } "host-b" { "source-value" 2.8599998205900192 "source-unit" "angstrom" } "host-c" { "source-value" 2.8599998205900192 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.5371890073088879 "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" 2.8599998205900192 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8599998205900192 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8599998205900192 "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" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.7790760183529134 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008876869829366385 } "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" 2.8599998205900192 "source-unit" "angstrom" } "host-b" { "source-value" 2.8599998205900192 "source-unit" "angstrom" } "host-c" { "source-value" 2.8599998205900192 "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" [ "Fe" ] } } ]