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_2013EAM4__MO_046576227003_000 [3.1433900296688084] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.71695015 0. 0. ] [ 0. 15.71695015 0. ] [ 0. 0. 15.71695015]] Unrelaxed Cell Vector: [15.716950148344042, 0.0, 15.716950148344042, 0.0, 0.0, 15.716950148344042] Unrelaxed Cell Energy: -2224.9989535022073 Energy of Unrelaxed Cell With Vacancy: -2224.9989535022073 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:35 -2212.103650* 0.6696 FIRE: 1 18:33:35 -2212.137246* 0.5985 FIRE: 2 18:33:35 -2212.191131* 0.4657 FIRE: 3 18:33:35 -2212.244577* 0.2877 FIRE: 4 18:33:35 -2212.274876* 0.0821 FIRE: 5 18:33:35 -2212.260376* 0.3779 FIRE: 6 18:33:35 -2212.263972* 0.3418 FIRE: 7 18:33:35 -2212.269811* 0.2758 FIRE: 8 18:33:35 -2212.275831* 0.1908 FIRE: 9 18:33:35 -2212.280166* 0.0991 FIRE: 10 18:33:35 -2212.281823* 0.0318 FIRE: 11 18:33:35 -2212.281124* 0.0568 FIRE: 12 18:33:35 -2212.281166* 0.0558 FIRE: 13 18:33:35 -2212.281248* 0.0539 FIRE: 14 18:33:35 -2212.281365* 0.0510 FIRE: 15 18:33:35 -2212.281509* 0.0472 FIRE: 16 18:33:35 -2212.281671* 0.0425 FIRE: 17 18:33:35 -2212.281843* 0.0371 FIRE: 18 18:33:35 -2212.282012* 0.0308 FIRE: 19 18:33:35 -2212.282184* 0.0232 FIRE: 20 18:33:35 -2212.282340* 0.0141 FIRE: 21 18:33:35 -2212.282454* 0.0089 FIRE: 22 18:33:35 -2212.282499* 0.0085 FIRE: 23 18:33:35 -2212.282499* 0.0084 FIRE: 24 18:33:35 -2212.282500* 0.0083 FIRE: 25 18:33:35 -2212.282501* 0.0081 FIRE: 26 18:33:35 -2212.282503* 0.0079 FIRE: 27 18:33:35 -2212.282505* 0.0077 FIRE: 28 18:33:35 -2212.282507* 0.0073 FIRE: 29 18:33:35 -2212.282509* 0.0070 FIRE: 30 18:33:35 -2212.282512* 0.0065 FIRE: 31 18:33:35 -2212.282516* 0.0060 FIRE: 32 18:33:35 -2212.282520* 0.0053 FIRE: 33 18:33:35 -2212.282524* 0.0045 FIRE: 34 18:33:35 -2212.282529* 0.0036 FIRE: 35 18:33:35 -2212.282534* 0.0026 FIRE: 36 18:33:35 -2212.282538* 0.0020 FIRE: 37 18:33:35 -2212.282543* 0.0016 FIRE: 38 18:33:35 -2212.282546* 0.0014 FIRE: 39 18:33:35 -2212.282548* 0.0016 FIRE: 40 18:33:35 -2212.282548* 0.0021 FIRE: 41 18:33:35 -2212.282548* 0.0020 FIRE: 42 18:33:35 -2212.282548* 0.0020 FIRE: 43 18:33:35 -2212.282548* 0.0019 FIRE: 44 18:33:35 -2212.282549* 0.0017 FIRE: 45 18:33:35 -2212.282549* 0.0016 FIRE: 46 18:33:35 -2212.282549* 0.0014 FIRE: 47 18:33:35 -2212.282549* 0.0012 FIRE: 48 18:33:35 -2212.282549* 0.0010 FIRE: 49 18:33:35 -2212.282549* 0.0007 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.816333 Iterations: 241 Function evaluations: 482 Current VFE: 3.8163326187736857 Energy of Supercell: -2224.9989535022073 Unrelaxed Cell Volume: 3882.4406632504815 Current Relaxed Cell Volume: 3881.8912757262633 Current Relaxation Volume: 0.5493875242182185 Current Cell: [[1.57162093e+01 0.00000000e+00 0.00000000e+00] [9.18312729e-07 1.57162089e+01 0.00000000e+00] [3.82443008e-06 1.14089924e-06 1.57162081e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:39 -2212.282625* 0.0012 FIRE: 1 18:33:39 -2212.282625* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.816332 Iterations: 125 Function evaluations: 299 Current VFE: 3.8163324061606545 Energy of Supercell: -2224.9989535022073 Unrelaxed Cell Volume: 3882.4406632504815 Current Relaxed Cell Volume: 3881.890206768201 Current Relaxation Volume: 0.5504564822804241 Current Cell: [[1.57162071e+01 0.00000000e+00 0.00000000e+00] [9.50535776e-07 1.57162072e+01 0.00000000e+00] [3.83553891e-06 1.15784841e-06 1.57162076e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:42 -2212.282625* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.816332 Iterations: 105 Function evaluations: 266 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:45 -2212.282625* 0.0009 FIRE: 1 18:33:45 -2212.282625* 0.0006 FIRE: 2 18:33:45 -2212.282626* 0.0003 FIRE: 3 18:33:45 -2212.282626* 0.0003 FIRE: 4 18:33:45 -2212.282626* 0.0002 FIRE: 5 18:33:45 -2212.282626* 0.0002 FIRE: 6 18:33:45 -2212.282626* 0.0002 FIRE: 7 18:33:45 -2212.282626* 0.0001 FIRE: 8 18:33:45 -2212.282626* 0.0001 FIRE: 9 18:33:45 -2212.282626* 0.0000 FIRE: 10 18:33:45 -2212.282626* 0.0001 FIRE: 11 18:33:45 -2212.282626* 0.0001 FIRE: 12 18:33:45 -2212.282626* 0.0001 FIRE: 13 18:33:45 -2212.282626* 0.0001 FIRE: 14 18:33:45 -2212.282626* 0.0001 FIRE: 15 18:33:45 -2212.282626* 0.0001 FIRE: 16 18:33:45 -2212.282626* 0.0001 FIRE: 17 18:33:45 -2212.282626* 0.0001 FIRE: 18 18:33:45 -2212.282626* 0.0001 FIRE: 19 18:33:45 -2212.282626* 0.0000 FIRE: 20 18:33:45 -2212.282626* 0.0000 Optimization terminated successfully. Current function value: 3.816332 Iterations: 173 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.8163320662929436 Vacancy Formation Energy (unrelaxed): 3.9953080200643853 Unrelaxed Cell Volume: 3882.4406632504815 Relaxed Cell Volume: 3881.890206768201 Relaxation Volume: 0.5504564822804241 Relaxed Cell Vector: [15.716204169545861, 9.473266772552145e-07, 15.716204363455539, 3.904370185736716e-06, 1.1759756575406026e-06, 15.716203881275028] Unrelaxed Cell Vector: [15.716950148344042, 0.0, 15.716950148344042, 0.0, 0.0, 15.716950148344042] Relaxed Cell: [[1.57162042e+01 0.00000000e+00 0.00000000e+00] [9.47326677e-07 1.57162044e+01 0.00000000e+00] [3.90437019e-06 1.17597566e-06 1.57162039e+01]] Unrelaxed Cell: [[15.71695015 0. 0. ] [ 0. 15.71695015 0. ] [ 0. 0. 15.71695015]] Supercell Size: 6 Unrelaxed Cell: [[18.86034018 0. 0. ] [ 0. 18.86034018 0. ] [ 0. 0. 18.86034018]] Unrelaxed Cell Vector: [18.86034017801285, 0.0, 18.86034017801285, 0.0, 0.0, 18.86034017801285] Unrelaxed Cell Energy: -3844.7981916525055 Energy of Unrelaxed Cell With Vacancy: -3844.7981916525055 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:49 -3831.902888* 0.6696 FIRE: 1 18:33:49 -3831.936484* 0.5985 FIRE: 2 18:33:49 -3831.990369* 0.4657 FIRE: 3 18:33:49 -3832.043804* 0.2876 FIRE: 4 18:33:49 -3832.074063* 0.0818 FIRE: 5 18:33:49 -3832.059531* 0.3784 FIRE: 6 18:33:49 -3832.063135* 0.3422 FIRE: 7 18:33:49 -3832.068986* 0.2762 FIRE: 8 18:33:49 -3832.075023* 0.1912 FIRE: 9 18:33:49 -3832.079376* 0.0994 FIRE: 10 18:33:49 -3832.081049* 0.0317 FIRE: 11 18:33:49 -3832.080361* 0.0568 FIRE: 12 18:33:49 -3832.080403* 0.0558 FIRE: 13 18:33:49 -3832.080485* 0.0539 FIRE: 14 18:33:49 -3832.080601* 0.0510 FIRE: 15 18:33:49 -3832.080746* 0.0472 FIRE: 16 18:33:49 -3832.080909* 0.0426 FIRE: 17 18:33:49 -3832.081081* 0.0371 FIRE: 18 18:33:49 -3832.081252* 0.0309 FIRE: 19 18:33:49 -3832.081425* 0.0233 FIRE: 20 18:33:49 -3832.081583* 0.0145 FIRE: 21 18:33:49 -3832.081701* 0.0090 FIRE: 22 18:33:49 -3832.081750* 0.0083 FIRE: 23 18:33:49 -3832.081721* 0.0191 FIRE: 24 18:33:49 -3832.081723* 0.0189 FIRE: 25 18:33:49 -3832.081726* 0.0185 FIRE: 26 18:33:49 -3832.081731* 0.0179 FIRE: 27 18:33:49 -3832.081737* 0.0171 FIRE: 28 18:33:49 -3832.081744* 0.0161 FIRE: 29 18:33:49 -3832.081752* 0.0150 FIRE: 30 18:33:50 -3832.081760* 0.0137 FIRE: 31 18:33:50 -3832.081769* 0.0121 FIRE: 32 18:33:50 -3832.081779* 0.0102 FIRE: 33 18:33:50 -3832.081789* 0.0079 FIRE: 34 18:33:50 -3832.081797* 0.0053 FIRE: 35 18:33:50 -3832.081804* 0.0028 FIRE: 36 18:33:50 -3832.081807* 0.0021 FIRE: 37 18:33:50 -3832.081808* 0.0036 FIRE: 38 18:33:50 -3832.081808* 0.0035 FIRE: 39 18:33:50 -3832.081808* 0.0034 FIRE: 40 18:33:50 -3832.081808* 0.0033 FIRE: 41 18:33:50 -3832.081809* 0.0032 FIRE: 42 18:33:50 -3832.081809* 0.0029 FIRE: 43 18:33:50 -3832.081810* 0.0027 FIRE: 44 18:33:50 -3832.081811* 0.0024 FIRE: 45 18:33:50 -3832.081812* 0.0021 FIRE: 46 18:33:50 -3832.081813* 0.0018 FIRE: 47 18:33:50 -3832.081814* 0.0015 FIRE: 48 18:33:50 -3832.081815* 0.0012 FIRE: 49 18:33:50 -3832.081816* 0.0010 FIRE: 50 18:33:50 -3832.081816* 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: 3.816336 Iterations: 311 Function evaluations: 576 Current VFE: 3.8163358172873814 Energy of Supercell: -3844.7981916525055 Unrelaxed Cell Volume: 6708.857466096838 Current Relaxed Cell Volume: 6708.307543837069 Current Relaxation Volume: 0.5499222597691187 Current Cell: [[ 1.88598253e+01 0.00000000e+00 0.00000000e+00] [-1.53505644e-06 1.88598246e+01 0.00000000e+00] [-1.40036775e-06 -6.76262814e-09 1.88598247e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:01 -3832.081860* 0.0017 FIRE: 1 18:34:01 -3832.081861* 0.0013 FIRE: 2 18:34:01 -3832.081861* 0.0007 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.816334 Iterations: 130 Function evaluations: 301 Current VFE: 3.816334407273189 Energy of Supercell: -3844.7981916525055 Unrelaxed Cell Volume: 6708.857466096838 Current Relaxed Cell Volume: 6708.305796363683 Current Relaxation Volume: 0.5516697331549949 Current Cell: [[ 1.88598233e+01 0.00000000e+00 0.00000000e+00] [-1.56209845e-06 1.88598229e+01 0.00000000e+00] [-1.39309574e-06 -6.92408981e-09 1.88598235e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:06 -3832.081861* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.816334 Iterations: 123 Function evaluations: 288 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:10 -3832.081861* 0.0007 FIRE: 1 18:34:10 -3832.081862* 0.0007 FIRE: 2 18:34:10 -3832.081862* 0.0005 FIRE: 3 18:34:10 -3832.081863* 0.0004 FIRE: 4 18:34:10 -3832.081863* 0.0002 FIRE: 5 18:34:10 -3832.081863* 0.0003 FIRE: 6 18:34:10 -3832.081863* 0.0002 FIRE: 7 18:34:10 -3832.081863* 0.0002 FIRE: 8 18:34:10 -3832.081863* 0.0002 FIRE: 9 18:34:10 -3832.081863* 0.0002 FIRE: 10 18:34:10 -3832.081863* 0.0001 FIRE: 11 18:34:10 -3832.081863* 0.0001 FIRE: 12 18:34:10 -3832.081863* 0.0001 FIRE: 13 18:34:10 -3832.081863* 0.0001 FIRE: 14 18:34:10 -3832.081863* 0.0000 FIRE: 15 18:34:10 -3832.081863* 0.0000 FIRE: 16 18:34:10 -3832.081863* 0.0001 FIRE: 17 18:34:10 -3832.081863* 0.0001 FIRE: 18 18:34:10 -3832.081863* 0.0001 FIRE: 19 18:34:10 -3832.081863* 0.0000 FIRE: 20 18:34:10 -3832.081863* 0.0000 Optimization terminated successfully. Current function value: 3.816332 Iterations: 193 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.8163324781012307 Vacancy Formation Energy (unrelaxed): 3.9953080200680233 Unrelaxed Cell Volume: 6708.857466096838 Relaxed Cell Volume: 6708.305796363683 Relaxation Volume: 0.5516697331549949 Relaxed Cell Vector: [18.859821926132057, -1.572667987260498e-06, 18.859822196858097, -1.4102349428663353e-06, -6.989696813886924e-09, 18.859822486051407] Unrelaxed Cell Vector: [18.86034017801285, 0.0, 18.86034017801285, 0.0, 0.0, 18.86034017801285] Relaxed Cell: [[ 1.88598219e+01 0.00000000e+00 0.00000000e+00] [-1.57266799e-06 1.88598222e+01 0.00000000e+00] [-1.41023494e-06 -6.98969681e-09 1.88598225e+01]] Unrelaxed Cell: [[18.86034018 0. 0. ] [ 0. 18.86034018 0. ] [ 0. 0. 18.86034018]] Supercell Size: 7 Unrelaxed Cell: [[22.00373021 0. 0. ] [ 0. 22.00373021 0. ] [ 0. 0. 22.00373021]] Unrelaxed Cell Vector: [22.00373020768166, 0.0, 22.00373020768166, 0.0, 0.0, 22.00373020768166] Unrelaxed Cell Energy: -6105.397128409593 Energy of Unrelaxed Cell With Vacancy: -6105.397128409593 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:15 -6092.501825* 0.6696 FIRE: 1 18:34:15 -6092.535421* 0.5985 FIRE: 2 18:34:15 -6092.589306* 0.4657 FIRE: 3 18:34:15 -6092.642742* 0.2876 FIRE: 4 18:34:15 -6092.673005* 0.0818 FIRE: 5 18:34:15 -6092.658472* 0.3784 FIRE: 6 18:34:15 -6092.662075* 0.3423 FIRE: 7 18:34:15 -6092.667925* 0.2763 FIRE: 8 18:34:15 -6092.673960* 0.1912 FIRE: 9 18:34:15 -6092.678312* 0.0994 FIRE: 10 18:34:15 -6092.679986* 0.0317 FIRE: 11 18:34:15 -6092.679300* 0.0567 FIRE: 12 18:34:16 -6092.679342* 0.0557 FIRE: 13 18:34:16 -6092.679425* 0.0538 FIRE: 14 18:34:16 -6092.679541* 0.0509 FIRE: 15 18:34:16 -6092.679686* 0.0471 FIRE: 16 18:34:16 -6092.679850* 0.0425 FIRE: 17 18:34:16 -6092.680022* 0.0370 FIRE: 18 18:34:16 -6092.680193* 0.0308 FIRE: 19 18:34:16 -6092.680367* 0.0232 FIRE: 20 18:34:16 -6092.680526* 0.0146 FIRE: 21 18:34:16 -6092.680644* 0.0089 FIRE: 22 18:34:16 -6092.680694* 0.0083 FIRE: 23 18:34:16 -6092.680666* 0.0191 FIRE: 24 18:34:16 -6092.680668* 0.0189 FIRE: 25 18:34:16 -6092.680671* 0.0185 FIRE: 26 18:34:16 -6092.680676* 0.0179 FIRE: 27 18:34:16 -6092.680682* 0.0171 FIRE: 28 18:34:16 -6092.680690* 0.0161 FIRE: 29 18:34:16 -6092.680697* 0.0150 FIRE: 30 18:34:16 -6092.680706* 0.0137 FIRE: 31 18:34:16 -6092.680715* 0.0121 FIRE: 32 18:34:16 -6092.680725* 0.0102 FIRE: 33 18:34:16 -6092.680735* 0.0080 FIRE: 34 18:34:16 -6092.680744* 0.0053 FIRE: 35 18:34:16 -6092.680751* 0.0030 FIRE: 36 18:34:16 -6092.680755* 0.0021 FIRE: 37 18:34:16 -6092.680756* 0.0035 FIRE: 38 18:34:16 -6092.680757* 0.0035 FIRE: 39 18:34:16 -6092.680757* 0.0034 FIRE: 40 18:34:16 -6092.680757* 0.0033 FIRE: 41 18:34:16 -6092.680758* 0.0031 FIRE: 42 18:34:16 -6092.680758* 0.0029 FIRE: 43 18:34:16 -6092.680759* 0.0027 FIRE: 44 18:34:16 -6092.680760* 0.0024 FIRE: 45 18:34:16 -6092.680761* 0.0021 FIRE: 46 18:34:16 -6092.680762* 0.0019 FIRE: 47 18:34:16 -6092.680763* 0.0016 FIRE: 48 18:34:16 -6092.680764* 0.0013 FIRE: 49 18:34:16 -6092.680766* 0.0012 FIRE: 50 18:34:16 -6092.680767* 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.816338 Iterations: 265 Function evaluations: 514 Current VFE: 3.8163384182444133 Energy of Supercell: -6105.397128409593 Unrelaxed Cell Volume: 10653.417179959331 Current Relaxed Cell Volume: 10652.866602116264 Current Relaxation Volume: 0.5505778430670034 Current Cell: [[ 2.20033517e+01 0.00000000e+00 0.00000000e+00] [-3.97739028e-07 2.20033512e+01 0.00000000e+00] [-4.50352981e-07 -9.13180529e-07 2.20033505e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:25 -6092.680794* 0.0013 FIRE: 1 18:34:25 -6092.680795* 0.0011 FIRE: 2 18:34:25 -6092.680796* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.816337 Iterations: 122 Function evaluations: 293 Current VFE: 3.8163365701957446 Energy of Supercell: -6105.397128409593 Unrelaxed Cell Volume: 10653.417179959331 Current Relaxed Cell Volume: 10652.864914339543 Current Relaxation Volume: 0.5522656197881588 Current Cell: [[ 2.20033505e+01 0.00000000e+00 0.00000000e+00] [-4.00849697e-07 2.20033497e+01 0.00000000e+00] [-4.54909510e-07 -9.38937597e-07 2.20033497e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:29 -6092.680796* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.816337 Iterations: 126 Function evaluations: 297 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:32 -6092.680796* 0.0009 FIRE: 1 18:34:32 -6092.680796* 0.0008 FIRE: 2 18:34:32 -6092.680797* 0.0007 FIRE: 3 18:34:32 -6092.680798* 0.0005 FIRE: 4 18:34:32 -6092.680799* 0.0003 FIRE: 5 18:34:32 -6092.680800* 0.0002 FIRE: 6 18:34:32 -6092.680800* 0.0002 FIRE: 7 18:34:32 -6092.680800* 0.0002 FIRE: 8 18:34:32 -6092.680800* 0.0002 FIRE: 9 18:34:32 -6092.680800* 0.0002 FIRE: 10 18:34:32 -6092.680800* 0.0002 FIRE: 11 18:34:32 -6092.680800* 0.0002 FIRE: 12 18:34:32 -6092.680800* 0.0002 FIRE: 13 18:34:32 -6092.680800* 0.0002 FIRE: 14 18:34:32 -6092.680800* 0.0001 FIRE: 15 18:34:32 -6092.680800* 0.0001 FIRE: 16 18:34:32 -6092.680800* 0.0001 FIRE: 17 18:34:32 -6092.680800* 0.0000 FIRE: 18 18:34:32 -6092.680800* 0.0001 FIRE: 19 18:34:32 -6092.680800* 0.0001 FIRE: 20 18:34:32 -6092.680800* 0.0001 Optimization terminated successfully. Current function value: 3.816333 Iterations: 166 Function evaluations: 407 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.8163327148122335 Vacancy Formation Energy (unrelaxed): 3.995308019987533 Unrelaxed Cell Volume: 10653.417179959331 Relaxed Cell Volume: 10652.864914339543 Relaxation Volume: 0.5522656197881588 Relaxed Cell Vector: [22.00335053560818, -4.108708837400724e-07, 22.003349699944707, -4.549095310635506e-07, -9.624110190242827e-07, 22.003349709950538] Unrelaxed Cell Vector: [22.00373020768166, 0.0, 22.00373020768166, 0.0, 0.0, 22.00373020768166] Relaxed Cell: [[ 2.20033505e+01 0.00000000e+00 0.00000000e+00] [-4.10870884e-07 2.20033497e+01 0.00000000e+00] [-4.54909531e-07 -9.62411019e-07 2.20033497e+01]] Unrelaxed Cell: [[22.00373021 0. 0. ] [ 0. 22.00373021 0. ] [ 0. 0. 22.00373021]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.9953080200643853, 3.9953080200680233, 3.995308019987533] Formation Energy By Size: [3.8163320662929436, 3.8163324781012307, 3.8163327148122335] Relaxation Volume By Size: [0.5504564822804241, 0.5516697331549949, 0.5522656197881588] [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: [3.99530802 3.99530802] Fitting Results: (array([ 3.99530802e+00, -1.07928501e-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: [3.81633207 3.81633248] Fitting Results: (array([ 3.81633304e+00, -1.22184876e-04]), 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: [0.55045648 0.55166973] Fitting Results: (array([ 0.55333629, -0.35997553]), 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: [3.99530802 3.99530802] Fitting Results: (array([3.99530802e+00, 4.69557353e-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: [3.81633248 3.81633271] Fitting Results: (array([ 3.81633312e+00, -1.38090116e-04]), 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: [0.55166973 0.55226562] Fitting Results: (array([ 0.5532791 , -0.34762243]), 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: [3.99530802 3.99530802 3.99530802] Fitting Results: (array([3.99530802e+00, 1.28632527e-08]), array([1.91821562e-21]), 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: [3.81633207 3.81633248 3.81633271] Fitting Results: (array([ 3.81633308e+00, -1.26801595e-04]), array([2.10308683e-16]), 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: [0.55045648 0.55166973 0.55226562] Fitting Results: (array([ 0.55331065, -0.35638987]), array([1.26861197e-10]), 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: [3.99530802 3.99530802 3.99530802] Fitting Results: (array([ 3.99530802e+00, 3.04582122e-07, -1.24360159e-06]), 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: [3.81633207 3.81633248 3.81633271] Fitting Results: (array([ 3.81633319e+00, -2.23394318e-04, 4.11776121e-04]), 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: [0.55045648 0.55166973 0.55226562] Fitting Results: (array([ 0.55321914, -0.28136933, -0.31981362]), 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: [3.99530802 3.99530802 3.99530802] Fitting Results: (array([ 3.99530802e+00, 1.64477823e-07, -2.91532097e-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: [3.81633207 3.81633248 3.81633271] Fitting Results: (array([ 3.81633317e+00, -1.77003573e-04, 9.65308803e-04]), 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: [0.55045648 0.55166973 0.55226562] Fitting Results: (array([ 0.55323559, -0.31739957, -0.74972513]), 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: [3.99530802 3.99530802 3.99530802] Fitting Results: (array([ 3.99530802e+00, 1.18236315e-07, -9.44730594e-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: [3.81633207 3.81633248 3.81633271] Fitting Results: (array([ 3.81633316e+00, -1.61692279e-04, 3.12815216e-03]), 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: [0.55045648 0.55166973 0.55226562] Fitting Results: (array([ 0.5532463 , -0.32929137, -2.42953786]), 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: [[3.9953080200730207, 3.995308019850636], [3.9953080199733275], [3.995308019617489], [3.9953080196814645], [3.9953080197231228]] Formation Energy Fits By Size: [[3.8163330437719556, 3.816333117407325], [3.8163330767825134], [3.8163331946056975], [3.816333173422709], [3.8163331596294428]] Relaxation Volume Fits By Size: [[0.5533362865541308, 0.5532790962666109], [0.5533106482871054], [0.553219138707114], [0.5532355908714411], [0.553246303670556]] [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" 3.995308019850636 "source-unit" "eV" "source-std-uncert-value" 3.855383518158363e-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" 3.1433900296688084 "source-unit" "angstrom" } "host-b" { "source-value" 3.1433900296688084 "source-unit" "angstrom" } "host-c" { "source-value" 3.1433900296688084 "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" 8.899995814009067 "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" 3.1433900296688084 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1433900296688084 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1433900296688084 "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" 3.816333117407325 "source-unit" "eV" "source-std-uncert-value" 3.856156325469603e-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" 3.1433900296688084 "source-unit" "angstrom" } "host-b" { "source-value" 3.1433900296688084 "source-unit" "angstrom" } "host-c" { "source-value" 3.1433900296688084 "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" 8.899995814009067 "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" 3.1433900296688084 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1433900296688084 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1433900296688084 "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" 0.5532790962666109 "source-unit" "angstrom^3" "source-std-uncert-value" 5.995755951150075e-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" 3.1433900296688084 "source-unit" "angstrom" } "host-b" { "source-value" 3.1433900296688084 "source-unit" "angstrom" } "host-c" { "source-value" 3.1433900296688084 "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" ] } } ]