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: Mo bcc SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 [2.653443209826946] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[13.26721605 0. 0. ] [ 0. 13.26721605 0. ] [ 0. 0. 13.26721605]] Unrelaxed Cell Vector: [13.26721604913473, 0.0, 13.26721604913473, 0.0, 0.0, 13.26721604913473] Unrelaxed Cell Energy: -2096.500454357722 Energy of Unrelaxed Cell With Vacancy: -2096.500454357722 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:48 -2079.728451* 4.8561 FIRE: 1 13:44:48 -2081.391495* 2.8983 FIRE: 2 13:44:48 -2082.189383* 2.0197 FIRE: 3 13:44:48 -2082.304604* 1.8085 FIRE: 4 13:44:48 -2082.488622* 1.4185 FIRE: 5 13:44:48 -2082.678545* 0.9140 FIRE: 6 13:44:48 -2082.836006* 1.0248 FIRE: 7 13:44:48 -2082.966403* 1.0475 FIRE: 8 13:44:48 -2083.091699* 0.9032 FIRE: 9 13:44:48 -2083.210089* 0.5956 FIRE: 10 13:44:48 -2083.295539* 0.2423 FIRE: 11 13:44:48 -2083.294063* 0.4601 FIRE: 12 13:44:48 -2083.297880* 0.4424 FIRE: 13 13:44:48 -2083.304796* 0.4078 FIRE: 14 13:44:48 -2083.313559* 0.3584 FIRE: 15 13:44:48 -2083.322696* 0.2966 FIRE: 16 13:44:48 -2083.330903* 0.2263 FIRE: 17 13:44:48 -2083.337391* 0.1574 FIRE: 18 13:44:48 -2083.342071* 0.1696 FIRE: 19 13:44:48 -2083.345673* 0.1631 FIRE: 20 13:44:48 -2083.348428* 0.1318 FIRE: 21 13:44:48 -2083.350200* 0.0941 FIRE: 22 13:44:48 -2083.350114* 0.1154 FIRE: 23 13:44:48 -2083.350228* 0.1132 FIRE: 24 13:44:48 -2083.350445* 0.1088 FIRE: 25 13:44:48 -2083.350749* 0.1023 FIRE: 26 13:44:48 -2083.351113* 0.0939 FIRE: 27 13:44:48 -2083.351509* 0.0838 FIRE: 28 13:44:48 -2083.351907* 0.0724 FIRE: 29 13:44:48 -2083.352281* 0.0599 FIRE: 30 13:44:48 -2083.352643* 0.0454 FIRE: 31 13:44:48 -2083.352958* 0.0293 FIRE: 32 13:44:48 -2083.353198* 0.0268 FIRE: 33 13:44:48 -2083.353341* 0.0221 FIRE: 34 13:44:48 -2083.353382* 0.0186 FIRE: 35 13:44:48 -2083.353388* 0.0183 FIRE: 36 13:44:48 -2083.353398* 0.0176 FIRE: 37 13:44:48 -2083.353413* 0.0166 FIRE: 38 13:44:48 -2083.353430* 0.0153 FIRE: 39 13:44:48 -2083.353450* 0.0137 FIRE: 40 13:44:48 -2083.353469* 0.0119 FIRE: 41 13:44:48 -2083.353487* 0.0099 FIRE: 42 13:44:48 -2083.353504* 0.0075 FIRE: 43 13:44:48 -2083.353518* 0.0048 FIRE: 44 13:44:48 -2083.353526* 0.0044 FIRE: 45 13:44:48 -2083.353529* 0.0049 FIRE: 46 13:44:48 -2083.353529* 0.0048 FIRE: 47 13:44:48 -2083.353529* 0.0048 FIRE: 48 13:44:48 -2083.353530* 0.0046 FIRE: 49 13:44:48 -2083.353531* 0.0045 FIRE: 50 13:44:48 -2083.353532* 0.0042 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.759717 Iterations: 501 Function evaluations: 877 Current VFE: 4.759717166585233 Energy of Supercell: -2096.500454357722 Unrelaxed Cell Volume: 2335.282389577178 Current Relaxed Cell Volume: 2334.156922010873 Current Relaxation Volume: 1.1254675663049056 Current Cell: [[ 1.32650843e+01 0.00000000e+00 0.00000000e+00] [ 2.45244354e-07 1.32650843e+01 0.00000000e+00] [ 1.79191805e-07 -1.15058223e-07 1.32650845e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:57 -2083.354735* 0.0044 FIRE: 1 13:44:57 -2083.354742* 0.0028 FIRE: 2 13:44:57 -2083.354746* 0.0031 FIRE: 3 13:44:57 -2083.354747* 0.0029 FIRE: 4 13:44:57 -2083.354749* 0.0025 FIRE: 5 13:44:57 -2083.354750* 0.0019 FIRE: 6 13:44:57 -2083.354751* 0.0015 FIRE: 7 13:44:57 -2083.354752* 0.0016 FIRE: 8 13:44:57 -2083.354753* 0.0015 FIRE: 9 13:44:57 -2083.354754* 0.0011 FIRE: 10 13:44:57 -2083.354755* 0.0005 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.759698 Iterations: 141 Function evaluations: 322 Current VFE: 4.759697902928565 Energy of Supercell: -2096.500454357722 Unrelaxed Cell Volume: 2335.282389577178 Current Relaxed Cell Volume: 2334.1579320213827 Current Relaxation Volume: 1.1244575557952885 Current Cell: [[ 1.32650863e+01 0.00000000e+00 0.00000000e+00] [ 2.52488201e-07 1.32650862e+01 0.00000000e+00] [ 1.82467371e-07 -1.17072877e-07 1.32650863e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:00 -2083.354755* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.759698 Iterations: 122 Function evaluations: 289 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:02 -2083.354755* 0.0005 FIRE: 1 13:45:02 -2083.354755* 0.0004 FIRE: 2 13:45:02 -2083.354755* 0.0004 FIRE: 3 13:45:02 -2083.354755* 0.0004 FIRE: 4 13:45:02 -2083.354755* 0.0002 FIRE: 5 13:45:02 -2083.354755* 0.0002 FIRE: 6 13:45:02 -2083.354755* 0.0002 FIRE: 7 13:45:02 -2083.354755* 0.0001 FIRE: 8 13:45:02 -2083.354755* 0.0001 FIRE: 9 13:45:02 -2083.354755* 0.0001 FIRE: 10 13:45:02 -2083.354755* 0.0001 FIRE: 11 13:45:02 -2083.354755* 0.0001 FIRE: 12 13:45:02 -2083.354755* 0.0001 FIRE: 13 13:45:02 -2083.354755* 0.0001 FIRE: 14 13:45:02 -2083.354755* 0.0000 FIRE: 15 13:45:02 -2083.354755* 0.0000 FIRE: 16 13:45:02 -2083.354755* 0.0000 FIRE: 17 13:45:02 -2083.354755* 0.0000 FIRE: 18 13:45:02 -2083.354755* 0.0000 FIRE: 19 13:45:02 -2083.354755* 0.0000 FIRE: 20 13:45:02 -2083.354755* 0.0000 Optimization terminated successfully. Current function value: 4.759698 Iterations: 160 Function evaluations: 390 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 4.759697558579319 Vacancy Formation Energy (unrelaxed): 8.386001817426404 Unrelaxed Cell Volume: 2335.282389577178 Relaxed Cell Volume: 2334.1579320213827 Relaxation Volume: 1.1244575557952885 Relaxed Cell Vector: [13.265087008191522, 2.5367297037527265e-07, 13.2650865803718, 1.8464419853015255e-07, -1.1884254904214518e-07, 13.26508631281601] Unrelaxed Cell Vector: [13.26721604913473, 0.0, 13.26721604913473, 0.0, 0.0, 13.26721604913473] Relaxed Cell: [[ 1.32650870e+01 0.00000000e+00 0.00000000e+00] [ 2.53672970e-07 1.32650866e+01 0.00000000e+00] [ 1.84644199e-07 -1.18842549e-07 1.32650863e+01]] Unrelaxed Cell: [[13.26721605 0. 0. ] [ 0. 13.26721605 0. ] [ 0. 0. 13.26721605]] Supercell Size: 6 Unrelaxed Cell: [[15.92065926 0. 0. ] [ 0. 15.92065926 0. ] [ 0. 0. 15.92065926]] Unrelaxed Cell Vector: [15.920659258961674, 0.0, 15.920659258961674, 0.0, 0.0, 15.920659258961674] Unrelaxed Cell Energy: -3622.7527851302775 Energy of Unrelaxed Cell With Vacancy: -3622.7527851302775 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:05 -3605.980781* 4.8561 FIRE: 1 13:45:05 -3607.643798* 2.8983 FIRE: 2 13:45:05 -3608.442190* 2.0193 FIRE: 3 13:45:05 -3608.557510* 1.8082 FIRE: 4 13:45:05 -3608.741562* 1.4182 FIRE: 5 13:45:05 -3608.931300* 0.9142 FIRE: 6 13:45:05 -3609.088410* 1.0245 FIRE: 7 13:45:05 -3609.218528* 1.0470 FIRE: 8 13:45:05 -3609.343771* 0.9026 FIRE: 9 13:45:05 -3609.462204* 0.5951 FIRE: 10 13:45:05 -3609.547405* 0.2395 FIRE: 11 13:45:05 -3609.545053* 0.4609 FIRE: 12 13:45:05 -3609.548933* 0.4431 FIRE: 13 13:45:05 -3609.555986* 0.4085 FIRE: 14 13:45:05 -3609.564978* 0.3589 FIRE: 15 13:45:05 -3609.574465* 0.2971 FIRE: 16 13:45:05 -3609.583160* 0.2267 FIRE: 17 13:45:05 -3609.590286* 0.1600 FIRE: 18 13:45:05 -3609.595734* 0.1729 FIRE: 19 13:45:05 -3609.600281* 0.1672 FIRE: 20 13:45:05 -3609.604124* 0.1361 FIRE: 21 13:45:05 -3609.607077* 0.0930 FIRE: 22 13:45:05 -3609.608181* 0.1139 FIRE: 23 13:45:05 -3609.608303* 0.1116 FIRE: 24 13:45:05 -3609.608536* 0.1073 FIRE: 25 13:45:05 -3609.608862* 0.1008 FIRE: 26 13:45:05 -3609.609254* 0.0925 FIRE: 27 13:45:05 -3609.609683* 0.0826 FIRE: 28 13:45:05 -3609.610117* 0.0713 FIRE: 29 13:45:05 -3609.610528* 0.0590 FIRE: 30 13:45:05 -3609.610931* 0.0448 FIRE: 31 13:45:05 -3609.611290* 0.0299 FIRE: 32 13:45:05 -3609.611574* 0.0303 FIRE: 33 13:45:05 -3609.611767* 0.0286 FIRE: 34 13:45:05 -3609.611869* 0.0242 FIRE: 35 13:45:05 -3609.611890* 0.0239 FIRE: 36 13:45:05 -3609.611900* 0.0235 FIRE: 37 13:45:05 -3609.611919* 0.0226 FIRE: 38 13:45:05 -3609.611947* 0.0214 FIRE: 39 13:45:05 -3609.611981* 0.0198 FIRE: 40 13:45:05 -3609.612019* 0.0179 FIRE: 41 13:45:05 -3609.612060* 0.0157 FIRE: 42 13:45:05 -3609.612100* 0.0133 FIRE: 43 13:45:05 -3609.612143* 0.0105 FIRE: 44 13:45:05 -3609.612184* 0.0102 FIRE: 45 13:45:05 -3609.612221* 0.0097 FIRE: 46 13:45:05 -3609.612251* 0.0089 FIRE: 47 13:45:05 -3609.612273* 0.0076 FIRE: 48 13:45:05 -3609.612288* 0.0096 FIRE: 49 13:45:05 -3609.612298* 0.0108 FIRE: 50 13:45:05 -3609.612305* 0.0106 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.753787 Iterations: 427 Function evaluations: 743 Current VFE: 4.753786588438288 Energy of Supercell: -3622.7527851302775 Unrelaxed Cell Volume: 4035.367969189367 Current Relaxed Cell Volume: 4034.2498793909217 Current Relaxation Volume: 1.1180897984454532 Current Cell: [[ 1.59191896e+01 0.00000000e+00 0.00000000e+00] [ 1.98037401e-07 1.59191889e+01 0.00000000e+00] [-4.46252755e-07 3.39610088e-07 1.59191877e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:14 -3609.612997* 0.0100 FIRE: 1 13:45:14 -3609.613025* 0.0066 FIRE: 2 13:45:14 -3609.613047* 0.0036 FIRE: 3 13:45:14 -3609.613045* 0.0046 FIRE: 4 13:45:14 -3609.613047* 0.0041 FIRE: 5 13:45:14 -3609.613051* 0.0032 FIRE: 6 13:45:14 -3609.613054* 0.0019 FIRE: 7 13:45:14 -3609.613056* 0.0016 FIRE: 8 13:45:14 -3609.613057* 0.0015 FIRE: 9 13:45:14 -3609.613057* 0.0015 FIRE: 10 13:45:14 -3609.613057* 0.0014 FIRE: 11 13:45:14 -3609.613057* 0.0014 FIRE: 12 13:45:14 -3609.613058* 0.0013 FIRE: 13 13:45:14 -3609.613058* 0.0012 FIRE: 14 13:45:14 -3609.613058* 0.0010 FIRE: 15 13:45:14 -3609.613058* 0.0009 Relaxation Completed. Steps: 15 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.753725 Iterations: 141 Function evaluations: 319 Current VFE: 4.753725084846337 Energy of Supercell: -3622.7527851302775 Unrelaxed Cell Volume: 4035.367969189367 Current Relaxed Cell Volume: 4034.250951291525 Current Relaxation Volume: 1.1170178978422882 Current Cell: [[ 1.59191902e+01 0.00000000e+00 0.00000000e+00] [ 1.92931853e-07 1.59191900e+01 0.00000000e+00] [-4.58602458e-07 3.40827576e-07 1.59191903e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:19 -3609.613058* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.753725 Iterations: 122 Function evaluations: 288 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:22 -3609.613058* 0.0009 FIRE: 1 13:45:22 -3609.613058* 0.0008 FIRE: 2 13:45:22 -3609.613059* 0.0007 FIRE: 3 13:45:22 -3609.613059* 0.0005 FIRE: 4 13:45:22 -3609.613060* 0.0003 FIRE: 5 13:45:22 -3609.613060* 0.0001 FIRE: 6 13:45:22 -3609.613060* 0.0001 FIRE: 7 13:45:22 -3609.613060* 0.0001 FIRE: 8 13:45:22 -3609.613060* 0.0000 FIRE: 9 13:45:22 -3609.613060* 0.0000 FIRE: 10 13:45:22 -3609.613060* 0.0000 FIRE: 11 13:45:22 -3609.613060* 0.0000 FIRE: 12 13:45:22 -3609.613060* 0.0000 FIRE: 13 13:45:22 -3609.613060* 0.0000 FIRE: 14 13:45:22 -3609.613060* 0.0000 FIRE: 15 13:45:22 -3609.613060* 0.0000 FIRE: 16 13:45:22 -3609.613060* 0.0000 FIRE: 17 13:45:23 -3609.613060* 0.0000 FIRE: 18 13:45:23 -3609.613060* 0.0000 FIRE: 19 13:45:23 -3609.613060* 0.0000 FIRE: 20 13:45:23 -3609.613060* 0.0000 Optimization terminated successfully. Current function value: 4.753724 Iterations: 164 Function evaluations: 397 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 4.75372355511081 Vacancy Formation Energy (unrelaxed): 8.386001817429587 Unrelaxed Cell Volume: 4035.367969189367 Relaxed Cell Volume: 4034.250951291525 Relaxation Volume: 1.1170178978422882 Relaxed Cell Vector: [15.919190266839742, 1.8886963714643514e-07, 15.91919080054397, -4.773255762152235e-07, 3.39700757356005e-07, 15.919190175342464] Unrelaxed Cell Vector: [15.920659258961674, 0.0, 15.920659258961674, 0.0, 0.0, 15.920659258961674] Relaxed Cell: [[ 1.59191903e+01 0.00000000e+00 0.00000000e+00] [ 1.88869637e-07 1.59191908e+01 0.00000000e+00] [-4.77325576e-07 3.39700757e-07 1.59191902e+01]] Unrelaxed Cell: [[15.92065926 0. 0. ] [ 0. 15.92065926 0. ] [ 0. 0. 15.92065926]] Supercell Size: 7 Unrelaxed Cell: [[18.57410247 0. 0. ] [ 0. 18.57410247 0. ] [ 0. 0. 18.57410247]] Unrelaxed Cell Vector: [18.57410246878862, 0.0, 18.57410246878862, 0.0, 0.0, 18.57410246878862] Unrelaxed Cell Energy: -5752.7972467590835 Energy of Unrelaxed Cell With Vacancy: -5752.7972467590835 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:28 -5736.025243* 4.8561 FIRE: 1 13:45:28 -5737.688260* 2.8983 FIRE: 2 13:45:28 -5738.486649* 2.0193 FIRE: 3 13:45:28 -5738.601981* 1.8082 FIRE: 4 13:45:28 -5738.786062* 1.4182 FIRE: 5 13:45:28 -5738.975847* 0.9142 FIRE: 6 13:45:28 -5739.133008* 1.0245 FIRE: 7 13:45:28 -5739.263156* 1.0470 FIRE: 8 13:45:28 -5739.388376* 0.9026 FIRE: 9 13:45:28 -5739.506711* 0.5950 FIRE: 10 13:45:28 -5739.591747* 0.2388 FIRE: 11 13:45:28 -5739.589343* 0.4610 FIRE: 12 13:45:28 -5739.593240* 0.4433 FIRE: 13 13:45:28 -5739.600324* 0.4086 FIRE: 14 13:45:28 -5739.609352* 0.3591 FIRE: 15 13:45:28 -5739.618868* 0.2973 FIRE: 16 13:45:28 -5739.627581* 0.2270 FIRE: 17 13:45:28 -5739.634710* 0.1596 FIRE: 18 13:45:28 -5739.640159* 0.1727 FIRE: 19 13:45:28 -5739.644739* 0.1673 FIRE: 20 13:45:28 -5739.648699* 0.1368 FIRE: 21 13:45:28 -5739.651930* 0.0931 FIRE: 22 13:45:28 -5739.653528* 0.1146 FIRE: 23 13:45:28 -5739.653663* 0.1124 FIRE: 24 13:45:28 -5739.653923* 0.1079 FIRE: 25 13:45:28 -5739.654287* 0.1014 FIRE: 26 13:45:28 -5739.654725* 0.0930 FIRE: 27 13:45:28 -5739.655207* 0.0830 FIRE: 28 13:45:28 -5739.655699* 0.0716 FIRE: 29 13:45:28 -5739.656172* 0.0592 FIRE: 30 13:45:28 -5739.656646* 0.0450 FIRE: 31 13:45:28 -5739.657090* 0.0303 FIRE: 32 13:45:28 -5739.657477* 0.0309 FIRE: 33 13:45:28 -5739.657796* 0.0297 FIRE: 34 13:45:28 -5739.658045* 0.0258 FIRE: 35 13:45:28 -5739.658221* 0.0245 FIRE: 36 13:45:28 -5739.658321* 0.0267 FIRE: 37 13:45:28 -5739.658334* 0.0262 FIRE: 38 13:45:28 -5739.658361* 0.0252 FIRE: 39 13:45:28 -5739.658400* 0.0238 FIRE: 40 13:45:28 -5739.658448* 0.0219 FIRE: 41 13:45:28 -5739.658503* 0.0196 FIRE: 42 13:45:28 -5739.658562* 0.0170 FIRE: 43 13:45:28 -5739.658622* 0.0153 FIRE: 44 13:45:29 -5739.658686* 0.0143 FIRE: 45 13:45:29 -5739.658752* 0.0131 FIRE: 46 13:45:29 -5739.658813* 0.0114 FIRE: 47 13:45:29 -5739.658864* 0.0093 FIRE: 48 13:45:29 -5739.658901* 0.0068 FIRE: 49 13:45:29 -5739.658925* 0.0101 FIRE: 50 13:45:29 -5739.658939* 0.0123 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.751872 Iterations: 383 Function evaluations: 686 Current VFE: 4.751872244105471 Energy of Supercell: -5752.7972467590835 Unrelaxed Cell Volume: 6408.014876999771 Current Relaxed Cell Volume: 6406.901055772598 Current Relaxation Volume: 1.1138212271735028 Current Cell: [[ 1.85730261e+01 0.00000000e+00 0.00000000e+00] [-2.25531871e-07 1.85730264e+01 0.00000000e+00] [-7.49604297e-08 -5.36818100e-07 1.85730263e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:45 -5739.659373* 0.0119 FIRE: 1 13:45:45 -5739.659409* 0.0085 FIRE: 2 13:45:45 -5739.659445* 0.0040 FIRE: 3 13:45:45 -5739.659456* 0.0043 FIRE: 4 13:45:45 -5739.659458* 0.0039 FIRE: 5 13:45:45 -5739.659462* 0.0031 FIRE: 6 13:45:45 -5739.659467* 0.0028 FIRE: 7 13:45:45 -5739.659471* 0.0025 FIRE: 8 13:45:45 -5739.659474* 0.0021 FIRE: 9 13:45:45 -5739.659476* 0.0017 FIRE: 10 13:45:45 -5739.659478* 0.0021 FIRE: 11 13:45:45 -5739.659480* 0.0022 FIRE: 12 13:45:45 -5739.659482* 0.0019 FIRE: 13 13:45:45 -5739.659484* 0.0013 FIRE: 14 13:45:45 -5739.659484* 0.0009 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.751761 Iterations: 129 Function evaluations: 305 Current VFE: 4.751760674447723 Energy of Supercell: -5752.7972467590835 Unrelaxed Cell Volume: 6408.014876999771 Current Relaxed Cell Volume: 6406.902031936722 Current Relaxation Volume: 1.1128450630494626 Current Cell: [[ 1.85730273e+01 0.00000000e+00 0.00000000e+00] [-2.31987574e-07 1.85730272e+01 0.00000000e+00] [-7.66484483e-08 -5.40914993e-07 1.85730270e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:50 -5739.659484* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.751761 Iterations: 110 Function evaluations: 275 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:55 -5739.659484* 0.0009 FIRE: 1 13:45:55 -5739.659485* 0.0006 FIRE: 2 13:45:55 -5739.659485* 0.0003 FIRE: 3 13:45:55 -5739.659485* 0.0005 FIRE: 4 13:45:55 -5739.659485* 0.0004 FIRE: 5 13:45:55 -5739.659485* 0.0003 FIRE: 6 13:45:55 -5739.659485* 0.0002 FIRE: 7 13:45:55 -5739.659485* 0.0002 FIRE: 8 13:45:55 -5739.659485* 0.0003 FIRE: 9 13:45:55 -5739.659485* 0.0003 FIRE: 10 13:45:55 -5739.659485* 0.0002 FIRE: 11 13:45:55 -5739.659485* 0.0002 FIRE: 12 13:45:55 -5739.659485* 0.0002 FIRE: 13 13:45:55 -5739.659485* 0.0002 FIRE: 14 13:45:55 -5739.659485* 0.0001 FIRE: 15 13:45:55 -5739.659485* 0.0001 FIRE: 16 13:45:55 -5739.659485* 0.0001 FIRE: 17 13:45:55 -5739.659485* 0.0001 FIRE: 18 13:45:55 -5739.659485* 0.0001 FIRE: 19 13:45:55 -5739.659485* 0.0001 FIRE: 20 13:45:55 -5739.659485* 0.0001 Optimization terminated successfully. Current function value: 4.751760 Iterations: 157 Function evaluations: 391 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 4.751760000537615 Vacancy Formation Energy (unrelaxed): 8.386001817437318 Unrelaxed Cell Volume: 6408.014876999771 Relaxed Cell Volume: 6406.902031936722 Relaxation Volume: 1.1128450630494626 Relaxed Cell Vector: [18.57302753421842, -2.3713720005791217e-07, 18.573027027804073, -7.89560077487567e-08, -5.521923733749264e-07, 18.57302679724799] Unrelaxed Cell Vector: [18.57410246878862, 0.0, 18.57410246878862, 0.0, 0.0, 18.57410246878862] Relaxed Cell: [[ 1.85730275e+01 0.00000000e+00 0.00000000e+00] [-2.37137200e-07 1.85730270e+01 0.00000000e+00] [-7.89560077e-08 -5.52192373e-07 1.85730268e+01]] Unrelaxed Cell: [[18.57410247 0. 0. ] [ 0. 18.57410247 0. ] [ 0. 0. 18.57410247]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [8.386001817426404, 8.386001817429587, 8.386001817437318] Formation Energy By Size: [4.759697558579319, 4.75372355511081, 4.751760000537615] Relaxation Volume By Size: [1.1244575557952885, 1.1170178978422882, 1.1128450630494626] [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: [8.38600182 8.38600182] Fitting Results: (array([ 8.38600182e+00, -9.45119737e-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: [4.75969756 4.75372356] Fitting Results: (array([4.74551751, 1.77250652]), 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: [1.12445756 1.1170179 ] Fitting Results: (array([1.10679859, 2.20737104]), 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: [8.38600182 8.38600182] Fitting Results: (array([ 8.38600182e+00, -4.51084574e-09]), 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: [4.75372356 4.75176 ] Fitting Results: (array([4.74842041, 1.14547899]), 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: [1.1170179 1.11284506] Fitting Results: (array([1.10574796, 2.43430696]), 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: [8.38600182 8.38600182 8.38600182] Fitting Results: (array([ 8.38600182e+00, -1.97942668e-09]), array([1.05675311e-23]), 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: [4.75969756 4.75372356 4.75176 ] Fitting Results: (array([4.74681887, 1.59050301]), array([3.26851115e-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: [1.12445756 1.1170179 1.11284506] Fitting Results: (array([1.10632759, 2.27324237]), array([4.28137462e-08]), 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: [8.38600182 8.38600182 8.38600182] Fitting Results: (array([ 8.38600182e+00, -2.36316540e-08, 9.23037454e-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: [4.75969756 4.75372356 4.75176 ] Fitting Results: (array([ 4.75146378, -2.21744312, 16.23332718]), 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: [1.12445756 1.1170179 1.11284506] Fitting Results: (array([ 1.10464649, 3.65142707, -5.87522051]), 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: [8.38600182 8.38600182 8.38600182] Fitting Results: (array([ 8.38600182e+00, -1.32327033e-08, 2.16383645e-07]), 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: [4.75969756 4.75372356 4.75176 ] Fitting Results: (array([ 4.75062869, -0.3885946 , 38.055081 ]), 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: [1.12445756 1.1170179 1.11284506] Fitting Results: (array([ 1.10494873, 2.98952405, -13.77302323]), 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: [8.38600182 8.38600182 8.38600182] Fitting Results: (array([ 8.38600182e+00, -9.80052339e-09, 7.01206666e-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: [4.75969756 4.75372356 4.75176 ] Fitting Results: (array([ 4.75008492, 0.21501795, 123.32020953]), 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: [1.12445756 1.1170179 1.11284506] Fitting Results: (array([ 1.10514553, 2.77106256, -44.63246605]), 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: [[8.386001817433963, 8.38600181745047], [8.386001817441361], [8.386001817467768], [8.386001817463022], [8.386001817459933]] Formation Energy Fits By Size: [[4.74551750639033, 4.748420411657223], [4.746818871772622], [4.751463780082191], [4.750628689430471], [4.750084921557964]] Relaxation Volume Fits By Size: [[1.1067985874672879, 1.1057479582049723], [1.1063275929201373], [1.1046464920428667], [1.1049487308673263], [1.1051455331692408]] [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" 8.38600181745047 "source-unit" "eV" "source-std-uncert-value" 6.739101083840978e-07 } "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" 2.653443209826946 "source-unit" "angstrom" } "host-b" { "source-value" 2.653443209826946 "source-unit" "angstrom" } "host-c" { "source-value" 2.653443209826946 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.386001817430602 "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" 2.653443209826946 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.653443209826946 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.653443209826946 "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" [ "Mo" ] } } { "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" 4.748420411657223 "source-unit" "eV" "source-std-uncert-value" 0.0030433684995816172 } "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" 2.653443209826946 "source-unit" "angstrom" } "host-b" { "source-value" 2.653443209826946 "source-unit" "angstrom" } "host-c" { "source-value" 2.653443209826946 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.386001817430602 "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" 2.653443209826946 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.653443209826946 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.653443209826946 "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" [ "Mo" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.1057479582049723 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0011035621677058915 } "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" 2.653443209826946 "source-unit" "angstrom" } "host-b" { "source-value" 2.653443209826946 "source-unit" "angstrom" } "host-c" { "source-value" 2.653443209826946 "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" [ "Mo" ] } } ]