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: V bcc EAM_Dynamo_HanZepedaAckland_2003_V__MO_411020944797_000 [3.029999911785126] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.14999956 0. 0. ] [ 0. 15.14999956 0. ] [ 0. 0. 15.14999956]] Unrelaxed Cell Vector: [15.14999955892563, 0.0, 15.14999955892563, 0.0, 0.0, 15.14999955892563] Unrelaxed Cell Energy: -1325.0000569879114 Energy of Unrelaxed Cell With Vacancy: -1325.0000569879114 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:35 -1316.793672* 0.3959 FIRE: 1 19:09:35 -1316.815297* 0.3808 FIRE: 2 19:09:35 -1316.855492* 0.3500 FIRE: 3 19:09:35 -1316.908262* 0.3059 FIRE: 4 19:09:35 -1316.965107* 0.2488 FIRE: 5 19:09:35 -1317.016138* 0.1755 FIRE: 6 19:09:35 -1317.052151* 0.0892 FIRE: 7 19:09:35 -1317.067889* 0.0870 FIRE: 8 19:09:35 -1317.064396* 0.1271 FIRE: 9 19:09:35 -1317.065221* 0.1240 FIRE: 10 19:09:35 -1317.066783* 0.1179 FIRE: 11 19:09:35 -1317.068912* 0.1090 FIRE: 12 19:09:35 -1317.071383* 0.0976 FIRE: 13 19:09:35 -1317.073939* 0.0839 FIRE: 14 19:09:35 -1317.076325* 0.0683 FIRE: 15 19:09:35 -1317.078321* 0.0513 FIRE: 16 19:09:35 -1317.079879* 0.0313 FIRE: 17 19:09:35 -1317.080712* 0.0144 FIRE: 18 19:09:35 -1317.080699* 0.0208 FIRE: 19 19:09:35 -1317.080720* 0.0204 FIRE: 20 19:09:35 -1317.080759* 0.0197 FIRE: 21 19:09:35 -1317.080815* 0.0185 FIRE: 22 19:09:35 -1317.080885* 0.0170 FIRE: 23 19:09:35 -1317.080966* 0.0152 FIRE: 24 19:09:35 -1317.081052* 0.0131 FIRE: 25 19:09:35 -1317.081140* 0.0115 FIRE: 26 19:09:35 -1317.081233* 0.0099 FIRE: 27 19:09:35 -1317.081325* 0.0081 FIRE: 28 19:09:35 -1317.081406* 0.0060 FIRE: 29 19:09:35 -1317.081465* 0.0038 FIRE: 30 19:09:35 -1317.081493* 0.0069 FIRE: 31 19:09:35 -1317.081489* 0.0098 FIRE: 32 19:09:35 -1317.081490* 0.0097 FIRE: 33 19:09:35 -1317.081493* 0.0095 FIRE: 34 19:09:35 -1317.081496* 0.0091 FIRE: 35 19:09:35 -1317.081501* 0.0087 FIRE: 36 19:09:35 -1317.081507* 0.0082 FIRE: 37 19:09:35 -1317.081513* 0.0076 FIRE: 38 19:09:35 -1317.081520* 0.0069 FIRE: 39 19:09:35 -1317.081527* 0.0060 FIRE: 40 19:09:35 -1317.081535* 0.0050 FIRE: 41 19:09:35 -1317.081543* 0.0038 FIRE: 42 19:09:35 -1317.081550* 0.0025 FIRE: 43 19:09:35 -1317.081556* 0.0018 FIRE: 44 19:09:35 -1317.081560* 0.0018 FIRE: 45 19:09:35 -1317.081563* 0.0026 FIRE: 46 19:09:35 -1317.081564* 0.0031 FIRE: 47 19:09:35 -1317.081566* 0.0034 FIRE: 48 19:09:35 -1317.081569* 0.0034 FIRE: 49 19:09:35 -1317.081572* 0.0028 FIRE: 50 19:09:35 -1317.081574* 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.618112 Iterations: 359 Function evaluations: 650 Current VFE: 2.6181122711300304 Energy of Supercell: -1325.0000569879114 Unrelaxed Cell Volume: 3477.2655712905334 Current Relaxed Cell Volume: 3475.6457236021065 Current Relaxation Volume: 1.619847688426944 Current Cell: [[1.51476450e+01 0.00000000e+00 0.00000000e+00] [6.90942667e-05 1.51476470e+01 0.00000000e+00] [2.95031658e-05 4.36784512e-05 1.51476481e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:40 -1317.081944* 0.0018 FIRE: 1 19:09:40 -1317.081945* 0.0016 FIRE: 2 19:09:40 -1317.081946* 0.0014 FIRE: 3 19:09:40 -1317.081948* 0.0011 FIRE: 4 19:09:40 -1317.081949* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.618108 Iterations: 348 Function evaluations: 626 Current VFE: 2.618108007494584 Energy of Supercell: -1325.0000569879114 Unrelaxed Cell Volume: 3477.2655712905334 Current Relaxed Cell Volume: 3475.64276894179 Current Relaxation Volume: 1.6228023487433347 Current Cell: [[ 1.51476424e+01 0.00000000e+00 0.00000000e+00] [-4.62153153e-07 1.51476426e+01 0.00000000e+00] [ 2.25902830e-07 5.05438262e-08 1.51476422e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:41 -1317.081949* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.618108 Iterations: 106 Function evaluations: 266 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:42 -1317.081949* 0.0007 FIRE: 1 19:09:42 -1317.081949* 0.0007 FIRE: 2 19:09:42 -1317.081949* 0.0006 FIRE: 3 19:09:42 -1317.081949* 0.0005 FIRE: 4 19:09:42 -1317.081950* 0.0004 FIRE: 5 19:09:42 -1317.081950* 0.0003 FIRE: 6 19:09:42 -1317.081951* 0.0002 FIRE: 7 19:09:42 -1317.081951* 0.0002 FIRE: 8 19:09:42 -1317.081951* 0.0002 FIRE: 9 19:09:42 -1317.081951* 0.0001 FIRE: 10 19:09:42 -1317.081951* 0.0001 FIRE: 11 19:09:42 -1317.081951* 0.0001 FIRE: 12 19:09:42 -1317.081951* 0.0001 FIRE: 13 19:09:42 -1317.081951* 0.0001 FIRE: 14 19:09:42 -1317.081951* 0.0001 FIRE: 15 19:09:42 -1317.081951* 0.0001 FIRE: 16 19:09:42 -1317.081951* 0.0001 FIRE: 17 19:09:42 -1317.081951* 0.0000 FIRE: 18 19:09:42 -1317.081951* 0.0000 FIRE: 19 19:09:42 -1317.081951* 0.0000 FIRE: 20 19:09:42 -1317.081951* 0.0001 Optimization terminated successfully. Current function value: 2.618106 Iterations: 180 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.6181058149411456 Vacancy Formation Energy (unrelaxed): 2.906384830827392 Unrelaxed Cell Volume: 3477.2655712905334 Relaxed Cell Volume: 3475.64276894179 Relaxation Volume: 1.6228023487433347 Relaxed Cell Vector: [15.147631971370037, -4.642783247225646e-07, 15.147633195060044, 2.3137603545399154e-07, 5.009848021473045e-08, 15.14763216066494] Unrelaxed Cell Vector: [15.14999955892563, 0.0, 15.14999955892563, 0.0, 0.0, 15.14999955892563] Relaxed Cell: [[ 1.51476320e+01 0.00000000e+00 0.00000000e+00] [-4.64278325e-07 1.51476332e+01 0.00000000e+00] [ 2.31376035e-07 5.00984802e-08 1.51476322e+01]] Unrelaxed Cell: [[15.14999956 0. 0. ] [ 0. 15.14999956 0. ] [ 0. 0. 15.14999956]] Supercell Size: 6 Unrelaxed Cell: [[18.17999947 0. 0. ] [ 0. 18.17999947 0. ] [ 0. 0. 18.17999947]] Unrelaxed Cell Vector: [18.179999470710758, 0.0, 18.179999470710758, 0.0, 0.0, 18.179999470710758] Unrelaxed Cell Energy: -2289.6000984745933 Energy of Unrelaxed Cell With Vacancy: -2289.6000984745933 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:44 -2281.393713* 0.3959 FIRE: 1 19:09:44 -2281.415339* 0.3808 FIRE: 2 19:09:44 -2281.455534* 0.3500 FIRE: 3 19:09:44 -2281.508304* 0.3059 FIRE: 4 19:09:44 -2281.565155* 0.2489 FIRE: 5 19:09:44 -2281.616211* 0.1755 FIRE: 6 19:09:44 -2281.652321* 0.0894 FIRE: 7 19:09:44 -2281.668365* 0.0961 FIRE: 8 19:09:44 -2281.665659* 0.1271 FIRE: 9 19:09:44 -2281.666524* 0.1240 FIRE: 10 19:09:44 -2281.668161* 0.1179 FIRE: 11 19:09:44 -2281.670393* 0.1090 FIRE: 12 19:09:44 -2281.672985* 0.0975 FIRE: 13 19:09:44 -2281.675670* 0.0837 FIRE: 14 19:09:44 -2281.678180* 0.0681 FIRE: 15 19:09:44 -2281.680283* 0.0510 FIRE: 16 19:09:44 -2281.681931* 0.0309 FIRE: 17 19:09:44 -2281.682824* 0.0159 FIRE: 18 19:09:44 -2281.682846* 0.0198 FIRE: 19 19:09:44 -2281.682869* 0.0195 FIRE: 20 19:09:44 -2281.682914* 0.0189 FIRE: 21 19:09:44 -2281.682978* 0.0180 FIRE: 22 19:09:44 -2281.683059* 0.0169 FIRE: 23 19:09:44 -2281.683152* 0.0156 FIRE: 24 19:09:44 -2281.683254* 0.0144 FIRE: 25 19:09:44 -2281.683359* 0.0130 FIRE: 26 19:09:44 -2281.683473* 0.0114 FIRE: 27 19:09:44 -2281.683590* 0.0095 FIRE: 28 19:09:44 -2281.683701* 0.0073 FIRE: 29 19:09:44 -2281.683794* 0.0051 FIRE: 30 19:09:44 -2281.683858* 0.0071 FIRE: 31 19:09:44 -2281.683890* 0.0099 FIRE: 32 19:09:44 -2281.683901* 0.0117 FIRE: 33 19:09:44 -2281.683904* 0.0115 FIRE: 34 19:09:44 -2281.683910* 0.0113 FIRE: 35 19:09:44 -2281.683919* 0.0109 FIRE: 36 19:09:44 -2281.683929* 0.0104 FIRE: 37 19:09:44 -2281.683942* 0.0097 FIRE: 38 19:09:44 -2281.683956* 0.0090 FIRE: 39 19:09:44 -2281.683971* 0.0081 FIRE: 40 19:09:44 -2281.683987* 0.0071 FIRE: 41 19:09:44 -2281.684004* 0.0059 FIRE: 42 19:09:44 -2281.684020* 0.0045 FIRE: 43 19:09:44 -2281.684035* 0.0031 FIRE: 44 19:09:44 -2281.684048* 0.0023 FIRE: 45 19:09:44 -2281.684057* 0.0034 FIRE: 46 19:09:44 -2281.684064* 0.0041 FIRE: 47 19:09:44 -2281.684070* 0.0044 FIRE: 48 19:09:44 -2281.684078* 0.0041 FIRE: 49 19:09:44 -2281.684088* 0.0032 FIRE: 50 19:09:44 -2281.684098* 0.0022 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.615791 Iterations: 321 Function evaluations: 596 Current VFE: 2.615790867943815 Energy of Supercell: -2289.6000984745933 Unrelaxed Cell Volume: 6008.714907190036 Current Relaxed Cell Volume: 6007.111111177475 Current Relaxation Volume: 1.6037960125604513 Current Cell: [[1.81783822e+01 0.00000000e+00 0.00000000e+00] [2.73831282e-05 1.81783820e+01 0.00000000e+00] [5.65298122e-05 1.20655374e-05 1.81783813e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:53 -2281.684307* 0.0022 FIRE: 1 19:09:53 -2281.684309* 0.0020 FIRE: 2 19:09:53 -2281.684311* 0.0016 FIRE: 3 19:09:53 -2281.684314* 0.0012 FIRE: 4 19:09:53 -2281.684315* 0.0006 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.615783 Iterations: 242 Function evaluations: 466 Current VFE: 2.615782783017494 Energy of Supercell: -2289.6000984745933 Unrelaxed Cell Volume: 6008.714907190036 Current Relaxed Cell Volume: 6007.111649631156 Current Relaxation Volume: 1.6032575588797044 Current Cell: [[ 1.81783825e+01 0.00000000e+00 0.00000000e+00] [-1.95542387e-06 1.81783825e+01 0.00000000e+00] [ 1.77984258e-06 1.15548232e-05 1.81783822e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:59 -2281.684315* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.615783 Iterations: 125 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:02 -2281.684315* 0.0006 FIRE: 1 19:10:02 -2281.684316* 0.0005 FIRE: 2 19:10:02 -2281.684316* 0.0005 FIRE: 3 19:10:02 -2281.684316* 0.0003 FIRE: 4 19:10:02 -2281.684316* 0.0002 FIRE: 5 19:10:02 -2281.684316* 0.0001 FIRE: 6 19:10:02 -2281.684316* 0.0002 FIRE: 7 19:10:02 -2281.684316* 0.0003 FIRE: 8 19:10:02 -2281.684316* 0.0003 FIRE: 9 19:10:02 -2281.684316* 0.0003 FIRE: 10 19:10:02 -2281.684316* 0.0003 FIRE: 11 19:10:02 -2281.684316* 0.0002 FIRE: 12 19:10:02 -2281.684316* 0.0002 FIRE: 13 19:10:02 -2281.684316* 0.0002 FIRE: 14 19:10:02 -2281.684316* 0.0001 FIRE: 15 19:10:02 -2281.684316* 0.0001 FIRE: 16 19:10:02 -2281.684316* 0.0000 FIRE: 17 19:10:02 -2281.684316* 0.0000 FIRE: 18 19:10:02 -2281.684316* 0.0001 FIRE: 19 19:10:02 -2281.684316* 0.0001 FIRE: 20 19:10:02 -2281.684316* 0.0001 Optimization terminated successfully. Current function value: 2.615782 Iterations: 174 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.615781920894733 Vacancy Formation Energy (unrelaxed): 2.9063848308278466 Unrelaxed Cell Volume: 6008.714907190036 Relaxed Cell Volume: 6007.111649631156 Relaxation Volume: 1.6032575588797044 Relaxed Cell Vector: [18.178379799955533, -2.0160000601295415e-06, 18.17838040714771, 1.7963031625114407e-06, 1.1221700838593038e-05, 18.17838022293921] Unrelaxed Cell Vector: [18.179999470710758, 0.0, 18.179999470710758, 0.0, 0.0, 18.179999470710758] Relaxed Cell: [[ 1.81783798e+01 0.00000000e+00 0.00000000e+00] [-2.01600006e-06 1.81783804e+01 0.00000000e+00] [ 1.79630316e-06 1.12217008e-05 1.81783802e+01]] Unrelaxed Cell: [[18.17999947 0. 0. ] [ 0. 18.17999947 0. ] [ 0. 0. 18.17999947]] Supercell Size: 7 Unrelaxed Cell: [[21.20999938 0. 0. ] [ 0. 21.20999938 0. ] [ 0. 0. 21.20999938]] Unrelaxed Cell Vector: [21.209999382495884, 0.0, 21.209999382495884, 0.0, 0.0, 21.209999382495884] Unrelaxed Cell Energy: -3635.8001563740163 Energy of Unrelaxed Cell With Vacancy: -3635.8001563740163 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:09 -3627.593771* 0.3959 FIRE: 1 19:10:09 -3627.615396* 0.3808 FIRE: 2 19:10:09 -3627.655592* 0.3500 FIRE: 3 19:10:09 -3627.708362* 0.3059 FIRE: 4 19:10:09 -3627.765213* 0.2489 FIRE: 5 19:10:09 -3627.816270* 0.1755 FIRE: 6 19:10:09 -3627.852384* 0.0894 FIRE: 7 19:10:09 -3627.868444* 0.0964 FIRE: 8 19:10:09 -3627.865803* 0.1271 FIRE: 9 19:10:10 -3627.866675* 0.1240 FIRE: 10 19:10:10 -3627.868325* 0.1179 FIRE: 11 19:10:10 -3627.870577* 0.1090 FIRE: 12 19:10:10 -3627.873196* 0.0975 FIRE: 13 19:10:10 -3627.875913* 0.0837 FIRE: 14 19:10:10 -3627.878462* 0.0681 FIRE: 15 19:10:10 -3627.880607* 0.0510 FIRE: 16 19:10:10 -3627.882307* 0.0310 FIRE: 17 19:10:10 -3627.883259* 0.0161 FIRE: 18 19:10:10 -3627.883340* 0.0202 FIRE: 19 19:10:10 -3627.883363* 0.0200 FIRE: 20 19:10:10 -3627.883409* 0.0194 FIRE: 21 19:10:10 -3627.883474* 0.0185 FIRE: 22 19:10:10 -3627.883556* 0.0174 FIRE: 23 19:10:10 -3627.883652* 0.0160 FIRE: 24 19:10:10 -3627.883756* 0.0147 FIRE: 25 19:10:10 -3627.883864* 0.0133 FIRE: 26 19:10:10 -3627.883983* 0.0117 FIRE: 27 19:10:10 -3627.884107* 0.0098 FIRE: 28 19:10:10 -3627.884227* 0.0076 FIRE: 29 19:10:10 -3627.884333* 0.0054 FIRE: 30 19:10:10 -3627.884414* 0.0082 FIRE: 31 19:10:10 -3627.884468* 0.0106 FIRE: 32 19:10:10 -3627.884504* 0.0121 FIRE: 33 19:10:10 -3627.884536* 0.0123 FIRE: 34 19:10:10 -3627.884581* 0.0109 FIRE: 35 19:10:10 -3627.884642* 0.0082 FIRE: 36 19:10:10 -3627.884707* 0.0065 FIRE: 37 19:10:10 -3627.884746* 0.0047 FIRE: 38 19:10:10 -3627.884731* 0.0068 FIRE: 39 19:10:10 -3627.884734* 0.0065 FIRE: 40 19:10:10 -3627.884741* 0.0061 FIRE: 41 19:10:10 -3627.884750* 0.0054 FIRE: 42 19:10:10 -3627.884760* 0.0045 FIRE: 43 19:10:10 -3627.884769* 0.0035 FIRE: 44 19:10:10 -3627.884778* 0.0024 FIRE: 45 19:10:10 -3627.884785* 0.0014 FIRE: 46 19:10:10 -3627.884790* 0.0014 FIRE: 47 19:10:10 -3627.884795* 0.0023 FIRE: 48 19:10:10 -3627.884798* 0.0029 FIRE: 49 19:10:10 -3627.884801* 0.0030 FIRE: 50 19:10:10 -3627.884804* 0.0025 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.615224 Iterations: 454 Function evaluations: 808 Current VFE: 2.6152236890789027 Energy of Supercell: -3635.8001563740163 Unrelaxed Cell Volume: 9541.616727621233 Current Relaxed Cell Volume: 9540.028789415033 Current Relaxation Volume: 1.5879382061993965 Current Cell: [[ 2.12088253e+01 0.00000000e+00 0.00000000e+00] [-6.39468336e-07 2.12088196e+01 0.00000000e+00] [ 1.09246351e-06 1.45333761e-06 2.12088232e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:25 -3627.884932* 0.0031 FIRE: 1 19:10:25 -3627.884934* 0.0028 FIRE: 2 19:10:25 -3627.884936* 0.0023 FIRE: 3 19:10:25 -3627.884937* 0.0015 FIRE: 4 19:10:25 -3627.884939* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.615217 Iterations: 123 Function evaluations: 307 Current VFE: 2.6152173988243703 Energy of Supercell: -3635.8001563740163 Unrelaxed Cell Volume: 9541.616727621233 Current Relaxed Cell Volume: 9540.022428947303 Current Relaxation Volume: 1.5942986739300977 Current Cell: [[ 2.12088177e+01 0.00000000e+00 0.00000000e+00] [-6.47846434e-07 2.12088184e+01 0.00000000e+00] [ 1.12283880e-06 1.44034948e-06 2.12088179e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:30 -3627.884939* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.615217 Iterations: 109 Function evaluations: 273 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:35 -3627.884939* 0.0007 FIRE: 1 19:10:35 -3627.884939* 0.0006 FIRE: 2 19:10:35 -3627.884939* 0.0006 FIRE: 3 19:10:35 -3627.884939* 0.0005 FIRE: 4 19:10:35 -3627.884940* 0.0004 FIRE: 5 19:10:35 -3627.884940* 0.0003 FIRE: 6 19:10:35 -3627.884940* 0.0002 FIRE: 7 19:10:35 -3627.884940* 0.0001 FIRE: 8 19:10:35 -3627.884940* 0.0001 FIRE: 9 19:10:35 -3627.884940* 0.0002 FIRE: 10 19:10:35 -3627.884940* 0.0002 FIRE: 11 19:10:35 -3627.884940* 0.0002 FIRE: 12 19:10:35 -3627.884940* 0.0002 FIRE: 13 19:10:35 -3627.884940* 0.0001 FIRE: 14 19:10:35 -3627.884940* 0.0001 FIRE: 15 19:10:35 -3627.884940* 0.0001 FIRE: 16 19:10:35 -3627.884940* 0.0001 FIRE: 17 19:10:35 -3627.884940* 0.0001 FIRE: 18 19:10:35 -3627.884940* 0.0000 FIRE: 19 19:10:35 -3627.884940* 0.0000 FIRE: 20 19:10:35 -3627.884940* 0.0000 Optimization terminated successfully. Current function value: 2.615216 Iterations: 178 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.6152157162819094 Vacancy Formation Energy (unrelaxed): 2.906384830826937 Unrelaxed Cell Volume: 9541.616727621233 Relaxed Cell Volume: 9540.022428947303 Relaxation Volume: 1.5942986739300977 Relaxed Cell Vector: [21.20881343307759, -6.386326472243612e-07, 21.20881297696356, 1.1474677269965195e-06, 1.4756105799711074e-06, 21.20881325145455] Unrelaxed Cell Vector: [21.209999382495884, 0.0, 21.209999382495884, 0.0, 0.0, 21.209999382495884] Relaxed Cell: [[ 2.12088134e+01 0.00000000e+00 0.00000000e+00] [-6.38632647e-07 2.12088130e+01 0.00000000e+00] [ 1.14746773e-06 1.47561058e-06 2.12088133e+01]] Unrelaxed Cell: [[21.20999938 0. 0. ] [ 0. 21.20999938 0. ] [ 0. 0. 21.20999938]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.906384830827392, 2.9063848308278466, 2.906384830826937] Formation Energy By Size: [2.6181058149411456, 2.615781920894733, 2.6152157162819094] Relaxation Volume By Size: [1.6228023487433347, 1.6032575588797044, 1.5942986739300977] [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: [2.90638483 2.90638483] Fitting Results: (array([ 2.90638483e+00, -1.34910622e-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: [2.61810581 2.61578192] Fitting Results: (array([2.61258976, 0.68950702]), 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: [1.62280235 1.60325756] Fitting Results: (array([1.57641032, 5.79900359]), 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: [2.90638483 2.90638483] Fitting Results: (array([2.90638483e+00, 5.30515325e-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: [2.61578192 2.61521572] Fitting Results: (array([2.61425272, 0.33030683]), 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: [1.60325756 1.59429867] Fitting Results: (array([1.57906152, 5.22634542]), 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: [2.90638483 2.90638483 2.90638483] Fitting Results: (array([2.90638483e+00, 5.82447897e-11]), array([3.68187458e-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: [2.61810581 2.61578192 2.61521572] Fitting Results: (array([2.61333526, 0.58524414]), array([1.07262983e-07]), 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: [1.62280235 1.60325756 1.59429867] Fitting Results: (array([1.57759884, 5.63278154]), array([2.72626244e-07]), 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: [2.90638483 2.90638483 2.90638483] Fitting Results: (array([ 2.90638483e+00, 4.09981665e-09, -1.72292769e-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: [2.61810581 2.61578192 2.61521572] Fitting Results: (array([ 2.61599615, -1.59618317, 9.29945487]), 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: [1.62280235 1.60325756 1.59429867] Fitting Results: (array([ 1.58184099, 2.15502128, 14.82574024]), 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: [2.90638483 2.90638483 2.90638483] Fitting Results: (array([ 2.90638483e+00, 2.15876431e-09, -4.03898426e-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: [2.61810581 2.61578192 2.61521572] Fitting Results: (array([ 2.61551776, -0.5485055 , 21.80030653]), 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: [1.62280235 1.60325756 1.59429867] Fitting Results: (array([ 1.58107831, 3.8252909 , 34.75533631]), 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: [2.90638483 2.90638483 2.90638483] Fitting Results: (array([ 2.90638483e+00, 1.51811884e-09, -1.30886171e-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: [2.61810581 2.61578192 2.61521572] Fitting Results: (array([ 2.61520626, -0.20271886, 70.64545123]), 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: [1.62280235 1.60325756 1.59429867] Fitting Results: (array([ 1.5805817 , 4.37656438, 112.62715105]), 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: [[2.906384830828472, 2.906384830825391], [2.906384830827091], [2.90638483082216], [2.9063848308230464], [2.9063848308236246]] Formation Energy Fits By Size: [[2.6125897587430678, 2.6142527226097068], [2.6133352614064607], [2.615996152469891], [2.615517760840989], [2.6152062569369074]] Relaxation Volume Fits By Size: [[1.576410320056037, 1.5790615152756486], [1.5775988444353377], [1.581840994134918], [1.5810783139437898], [1.580581696020839]] [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" 2.906384830825391 "source-unit" "eV" "source-std-uncert-value" 1.6825424609154748e-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" 3.029999911785126 "source-unit" "angstrom" } "host-b" { "source-value" 3.029999911785126 "source-unit" "angstrom" } "host-c" { "source-value" 3.029999911785126 "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" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.300000227951428 "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" 3.029999911785126 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.029999911785126 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.029999911785126 "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" [ "V" ] } } { "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" 2.6142527226097068 "source-unit" "eV" "source-std-uncert-value" 0.0017434306720747197 } "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" 3.029999911785126 "source-unit" "angstrom" } "host-b" { "source-value" 3.029999911785126 "source-unit" "angstrom" } "host-c" { "source-value" 3.029999911785126 "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" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.300000227951428 "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" 3.029999911785126 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.029999911785126 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.029999911785126 "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" [ "V" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.5790615152756486 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007020457034951235 } "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" 3.029999911785126 "source-unit" "angstrom" } "host-b" { "source-value" 3.029999911785126 "source-unit" "angstrom" } "host-c" { "source-value" 3.029999911785126 "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" [ "V" ] } } ]