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: Ti hcp MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 [2.9133538724272507, 4.757486951738803] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.56676936 0. 0. ] [-7.28338468 12.61519232 0. ] [ 0. 0. 23.78743476]] Unrelaxed Cell Vector: [14.566769362136254, -7.283384681068127, 12.615192318678838, 0.0, 0.0, 23.78743475869402] Unrelaxed Cell Energy: -1208.642468617544 Energy of Unrelaxed Cell With Vacancy: -1208.642468617544 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:36 -1201.726069* 0.3362 FIRE: 1 13:21:36 -1201.738380* 0.3146 FIRE: 2 13:21:36 -1201.759309* 0.2730 FIRE: 3 13:21:36 -1201.782752* 0.2148 FIRE: 4 13:21:36 -1201.802314* 0.1440 FIRE: 5 13:21:36 -1201.813612* 0.0662 FIRE: 6 13:21:36 -1201.816282* 0.0687 FIRE: 7 13:21:36 -1201.816594* 0.0667 FIRE: 8 13:21:36 -1201.817192* 0.0636 FIRE: 9 13:21:36 -1201.818021* 0.0602 FIRE: 10 13:21:36 -1201.819010* 0.0556 FIRE: 11 13:21:36 -1201.820074* 0.0502 FIRE: 12 13:21:36 -1201.821125* 0.0439 FIRE: 13 13:21:36 -1201.822080* 0.0369 FIRE: 14 13:21:36 -1201.822944* 0.0286 FIRE: 15 13:21:36 -1201.823602* 0.0192 FIRE: 16 13:21:36 -1201.823966* 0.0162 FIRE: 17 13:21:36 -1201.824050* 0.0245 FIRE: 18 13:21:36 -1201.824068* 0.0242 FIRE: 19 13:21:36 -1201.824103* 0.0235 FIRE: 20 13:21:36 -1201.824153* 0.0224 FIRE: 21 13:21:36 -1201.824217* 0.0210 FIRE: 22 13:21:36 -1201.824290* 0.0193 FIRE: 23 13:21:36 -1201.824371* 0.0174 FIRE: 24 13:21:36 -1201.824455* 0.0152 FIRE: 25 13:21:36 -1201.824548* 0.0132 FIRE: 26 13:21:36 -1201.824645* 0.0117 FIRE: 27 13:21:36 -1201.824739* 0.0098 FIRE: 28 13:21:36 -1201.824823* 0.0076 FIRE: 29 13:21:36 -1201.824890* 0.0064 FIRE: 30 13:21:36 -1201.824935* 0.0070 FIRE: 31 13:21:36 -1201.824967* 0.0093 FIRE: 32 13:21:36 -1201.824996* 0.0107 FIRE: 33 13:21:36 -1201.825033* 0.0106 FIRE: 34 13:21:36 -1201.825082* 0.0086 FIRE: 35 13:21:36 -1201.825130* 0.0064 FIRE: 36 13:21:36 -1201.825152* 0.0058 FIRE: 37 13:21:36 -1201.825153* 0.0057 FIRE: 38 13:21:36 -1201.825156* 0.0054 FIRE: 39 13:21:36 -1201.825161* 0.0051 FIRE: 40 13:21:36 -1201.825166* 0.0047 FIRE: 41 13:21:36 -1201.825172* 0.0042 FIRE: 42 13:21:36 -1201.825178* 0.0036 FIRE: 43 13:21:36 -1201.825184* 0.0029 FIRE: 44 13:21:36 -1201.825190* 0.0022 FIRE: 45 13:21:36 -1201.825196* 0.0013 FIRE: 46 13:21:36 -1201.825200* 0.0012 FIRE: 47 13:21:36 -1201.825203* 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.748311 Iterations: 217 Function evaluations: 446 Current VFE: 0.7483105527319367 Energy of Supercell: -1208.642468617544 Unrelaxed Cell Volume: 4371.2407863975795 Current Relaxed Cell Volume: 4372.642629576091 Current Relaxation Volume: -1.4018431785116263 Current Cell: [[ 1.47290121e+01 0.00000000e+00 0.00000000e+00] [-7.36450611e+00 1.27556990e+01 0.00000000e+00] [ 1.68223867e-04 -3.32831211e-05 2.32737360e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:41 -1203.059588* 0.0499 FIRE: 1 13:21:41 -1203.059929* 0.0470 FIRE: 2 13:21:41 -1203.060522* 0.0416 FIRE: 3 13:21:41 -1203.061216* 0.0340 FIRE: 4 13:21:41 -1203.061850* 0.0252 FIRE: 5 13:21:41 -1203.062306* 0.0167 FIRE: 6 13:21:41 -1203.062548* 0.0124 FIRE: 7 13:21:41 -1203.062628* 0.0137 FIRE: 8 13:21:41 -1203.062639* 0.0135 FIRE: 9 13:21:41 -1203.062662* 0.0129 FIRE: 10 13:21:41 -1203.062693* 0.0121 FIRE: 11 13:21:41 -1203.062730* 0.0111 FIRE: 12 13:21:41 -1203.062770* 0.0098 FIRE: 13 13:21:41 -1203.062811* 0.0084 FIRE: 14 13:21:41 -1203.062849* 0.0069 FIRE: 15 13:21:41 -1203.062885* 0.0067 FIRE: 16 13:21:41 -1203.062916* 0.0064 FIRE: 17 13:21:41 -1203.062938* 0.0058 FIRE: 18 13:21:41 -1203.062951* 0.0056 FIRE: 19 13:21:41 -1203.062960* 0.0065 FIRE: 20 13:21:41 -1203.062971* 0.0066 FIRE: 21 13:21:41 -1203.062986* 0.0057 FIRE: 22 13:21:41 -1203.063006* 0.0049 FIRE: 23 13:21:41 -1203.063023* 0.0031 FIRE: 24 13:21:41 -1203.063027* 0.0035 FIRE: 25 13:21:41 -1203.063028* 0.0034 FIRE: 26 13:21:41 -1203.063029* 0.0032 FIRE: 27 13:21:41 -1203.063032* 0.0029 FIRE: 28 13:21:41 -1203.063034* 0.0025 FIRE: 29 13:21:41 -1203.063037* 0.0021 FIRE: 30 13:21:41 -1203.063039* 0.0016 FIRE: 31 13:21:41 -1203.063041* 0.0011 FIRE: 32 13:21:41 -1203.063043* 0.0007 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.744847 Iterations: 167 Function evaluations: 370 Current VFE: 0.7448465555100938 Energy of Supercell: -1208.642468617544 Unrelaxed Cell Volume: 4371.2407863975795 Current Relaxed Cell Volume: 4372.595728047749 Current Relaxation Volume: -1.3549416501691667 Current Cell: [[ 1.47294029e+01 0.00000000e+00 0.00000000e+00] [-7.36470123e+00 1.27560374e+01 0.00000000e+00] [ 1.68490380e-04 -3.40607934e-05 2.32722513e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:45 -1203.063052* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.744847 Iterations: 350 Function evaluations: 642 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:50 -1203.063052* 0.0008 FIRE: 1 13:21:50 -1203.063052* 0.0007 FIRE: 2 13:21:50 -1203.063053* 0.0006 FIRE: 3 13:21:50 -1203.063053* 0.0005 FIRE: 4 13:21:50 -1203.063054* 0.0005 FIRE: 5 13:21:50 -1203.063054* 0.0005 FIRE: 6 13:21:50 -1203.063055* 0.0005 FIRE: 7 13:21:50 -1203.063055* 0.0004 FIRE: 8 13:21:50 -1203.063055* 0.0003 FIRE: 9 13:21:50 -1203.063056* 0.0002 FIRE: 10 13:21:50 -1203.063056* 0.0002 FIRE: 11 13:21:50 -1203.063056* 0.0002 FIRE: 12 13:21:50 -1203.063056* 0.0002 FIRE: 13 13:21:50 -1203.063056* 0.0002 FIRE: 14 13:21:50 -1203.063056* 0.0001 FIRE: 15 13:21:50 -1203.063056* 0.0001 FIRE: 16 13:21:50 -1203.063056* 0.0001 FIRE: 17 13:21:50 -1203.063056* 0.0001 FIRE: 18 13:21:50 -1203.063056* 0.0001 FIRE: 19 13:21:50 -1203.063056* 0.0001 FIRE: 20 13:21:50 -1203.063056* 0.0001 Optimization terminated successfully. Current function value: 0.744843 Iterations: 378 Function evaluations: 741 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.7448430835031559 Vacancy Formation Energy (unrelaxed): 2.081829695412125 Unrelaxed Cell Volume: 4371.2407863975795 Relaxed Cell Volume: 4372.595728047749 Relaxation Volume: -1.3549416501691667 Relaxed Cell Vector: [14.729396017907284, -7.364698026323419, 12.756030977829663, 1.6819065696197505e-07, -4.201487503455502e-07, 23.27226068836695] Unrelaxed Cell Vector: [14.566769362136254, -7.283384681068127, 12.615192318678838, 0.0, 0.0, 23.78743475869402] Relaxed Cell: [[ 1.47293960e+01 0.00000000e+00 0.00000000e+00] [-7.36469803e+00 1.27560310e+01 0.00000000e+00] [ 1.68190657e-07 -4.20148750e-07 2.32722607e+01]] Unrelaxed Cell: [[14.56676936 0. 0. ] [-7.28338468 12.61519232 0. ] [ 0. 0. 23.78743476]] Supercell Size: 6 Unrelaxed Cell: [[17.48012323 0. 0. ] [-8.74006162 15.13823078 0. ] [ 0. 0. 28.54492171]] Unrelaxed Cell Vector: [17.480123234563504, -8.740061617281752, 15.138230782414606, 0.0, 0.0, 28.54492171043282] Unrelaxed Cell Energy: -2088.534185771121 Energy of Unrelaxed Cell With Vacancy: -2088.534185771121 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:57 -2081.617786* 0.3362 FIRE: 1 13:21:57 -2081.630098* 0.3146 FIRE: 2 13:21:57 -2081.651041* 0.2731 FIRE: 3 13:21:57 -2081.674526* 0.2148 FIRE: 4 13:21:57 -2081.694172* 0.1441 FIRE: 5 13:21:57 -2081.705600* 0.0664 FIRE: 6 13:21:57 -2081.708440* 0.0689 FIRE: 7 13:21:57 -2081.708758* 0.0669 FIRE: 8 13:21:57 -2081.709368* 0.0634 FIRE: 9 13:21:57 -2081.710216* 0.0599 FIRE: 10 13:21:57 -2081.711234* 0.0555 FIRE: 11 13:21:57 -2081.712337* 0.0501 FIRE: 12 13:21:57 -2081.713442* 0.0440 FIRE: 13 13:21:57 -2081.714468* 0.0371 FIRE: 14 13:21:57 -2081.715436* 0.0291 FIRE: 15 13:21:57 -2081.716245* 0.0199 FIRE: 16 13:21:57 -2081.716821* 0.0169 FIRE: 17 13:21:57 -2081.717168* 0.0245 FIRE: 18 13:21:57 -2081.717387* 0.0301 FIRE: 19 13:21:57 -2081.717607* 0.0311 FIRE: 20 13:21:57 -2081.717901* 0.0268 FIRE: 21 13:21:57 -2081.718201* 0.0181 FIRE: 22 13:21:57 -2081.718297* 0.0146 FIRE: 23 13:21:57 -2081.718320* 0.0143 FIRE: 24 13:21:57 -2081.718363* 0.0137 FIRE: 25 13:21:57 -2081.718424* 0.0129 FIRE: 26 13:21:57 -2081.718497* 0.0118 FIRE: 27 13:21:57 -2081.718577* 0.0105 FIRE: 28 13:21:57 -2081.718658* 0.0091 FIRE: 29 13:21:57 -2081.718735* 0.0075 FIRE: 30 13:21:57 -2081.718809* 0.0056 FIRE: 31 13:21:57 -2081.718874* 0.0050 FIRE: 32 13:21:57 -2081.718923* 0.0054 FIRE: 33 13:21:57 -2081.718954* 0.0054 FIRE: 34 13:21:57 -2081.718967* 0.0046 FIRE: 35 13:21:57 -2081.718969* 0.0045 FIRE: 36 13:21:57 -2081.718971* 0.0044 FIRE: 37 13:21:57 -2081.718976* 0.0041 FIRE: 38 13:21:57 -2081.718981* 0.0038 FIRE: 39 13:21:57 -2081.718987* 0.0034 FIRE: 40 13:21:57 -2081.718993* 0.0030 FIRE: 41 13:21:57 -2081.718998* 0.0024 FIRE: 42 13:21:57 -2081.719004* 0.0018 FIRE: 43 13:21:57 -2081.719009* 0.0012 FIRE: 44 13:21:57 -2081.719013* 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.166360 Iterations: 230 Function evaluations: 458 Current VFE: -0.16635983685591782 Energy of Supercell: -2088.534185771121 Unrelaxed Cell Volume: 7553.504078895024 Current Relaxed Cell Volume: 7558.135986398139 Current Relaxation Volume: -4.631907503115144 Current Cell: [[ 1.76769902e+01 0.00000000e+00 0.00000000e+00] [-8.83849451e+00 1.53087228e+01 0.00000000e+00] [-1.03996132e-04 1.22553099e-04 2.79297739e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:06 -2083.865976* 0.0486 FIRE: 1 13:22:06 -2083.866310* 0.0458 FIRE: 2 13:22:06 -2083.866891* 0.0405 FIRE: 3 13:22:06 -2083.867572* 0.0332 FIRE: 4 13:22:06 -2083.868195* 0.0248 FIRE: 5 13:22:06 -2083.868642* 0.0166 FIRE: 6 13:22:06 -2083.868881* 0.0122 FIRE: 7 13:22:06 -2083.868962* 0.0138 FIRE: 8 13:22:06 -2083.868974* 0.0135 FIRE: 9 13:22:06 -2083.868996* 0.0130 FIRE: 10 13:22:06 -2083.869027* 0.0122 FIRE: 11 13:22:06 -2083.869065* 0.0111 FIRE: 12 13:22:06 -2083.869106* 0.0099 FIRE: 13 13:22:06 -2083.869147* 0.0085 FIRE: 14 13:22:06 -2083.869187* 0.0069 FIRE: 15 13:22:06 -2083.869225* 0.0067 FIRE: 16 13:22:06 -2083.869258* 0.0065 FIRE: 17 13:22:06 -2083.869285* 0.0060 FIRE: 18 13:22:06 -2083.869304* 0.0058 FIRE: 19 13:22:06 -2083.869320* 0.0068 FIRE: 20 13:22:06 -2083.869338* 0.0068 FIRE: 21 13:22:06 -2083.869361* 0.0058 FIRE: 22 13:22:06 -2083.869388* 0.0047 FIRE: 23 13:22:06 -2083.869411* 0.0030 FIRE: 24 13:22:06 -2083.869419* 0.0033 FIRE: 25 13:22:06 -2083.869420* 0.0031 FIRE: 26 13:22:06 -2083.869422* 0.0029 FIRE: 27 13:22:06 -2083.869425* 0.0026 FIRE: 28 13:22:06 -2083.869428* 0.0022 FIRE: 29 13:22:06 -2083.869430* 0.0018 FIRE: 30 13:22:06 -2083.869433* 0.0013 FIRE: 31 13:22:06 -2083.869435* 0.0008 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.169825 Iterations: 170 Function evaluations: 376 Current VFE: -0.1698248423590485 Energy of Supercell: -2088.534185771121 Unrelaxed Cell Volume: 7553.504078895024 Current Relaxed Cell Volume: 7558.096489882791 Current Relaxation Volume: -4.592410987766925 Current Cell: [[ 1.76772668e+01 0.00000000e+00 0.00000000e+00] [-8.83863294e+00 1.53089625e+01 0.00000000e+00] [-1.05133084e-04 1.23907851e-04 2.79287538e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:19 -2083.869441* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.169825 Iterations: 244 Function evaluations: 477 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:29 -2083.869441* 0.0008 FIRE: 1 13:22:29 -2083.869441* 0.0008 FIRE: 2 13:22:29 -2083.869442* 0.0007 FIRE: 3 13:22:29 -2083.869443* 0.0007 FIRE: 4 13:22:29 -2083.869444* 0.0006 FIRE: 5 13:22:29 -2083.869445* 0.0005 FIRE: 6 13:22:29 -2083.869446* 0.0003 FIRE: 7 13:22:29 -2083.869447* 0.0003 FIRE: 8 13:22:29 -2083.869448* 0.0004 FIRE: 9 13:22:29 -2083.869448* 0.0004 FIRE: 10 13:22:29 -2083.869448* 0.0004 FIRE: 11 13:22:29 -2083.869448* 0.0004 FIRE: 12 13:22:29 -2083.869448* 0.0004 FIRE: 13 13:22:29 -2083.869448* 0.0004 FIRE: 14 13:22:29 -2083.869448* 0.0004 FIRE: 15 13:22:29 -2083.869448* 0.0003 FIRE: 16 13:22:29 -2083.869449* 0.0003 FIRE: 17 13:22:29 -2083.869449* 0.0002 FIRE: 18 13:22:29 -2083.869449* 0.0002 FIRE: 19 13:22:29 -2083.869449* 0.0001 FIRE: 20 13:22:29 -2083.869449* 0.0001 Optimization terminated successfully. Current function value: -0.169833 Iterations: 256 Function evaluations: 556 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -0.16983297227943694 Vacancy Formation Energy (unrelaxed): 2.0818296954093967 Unrelaxed Cell Volume: 7553.504078895024 Relaxed Cell Volume: 7558.096489882791 Relaxation Volume: -4.592410987766925 Relaxed Cell Vector: [17.677263296554493, -8.838631315055341, 15.308959226167849, -2.938022066329498e-07, 7.403919029333158e-08, 27.9287541399561] Unrelaxed Cell Vector: [17.480123234563504, -8.740061617281752, 15.138230782414606, 0.0, 0.0, 28.54492171043282] Relaxed Cell: [[ 1.76772633e+01 0.00000000e+00 0.00000000e+00] [-8.83863132e+00 1.53089592e+01 0.00000000e+00] [-2.93802207e-07 7.40391903e-08 2.79287541e+01]] Unrelaxed Cell: [[17.48012323 0. 0. ] [-8.74006162 15.13823078 0. ] [ 0. 0. 28.54492171]] Supercell Size: 7 Unrelaxed Cell: [[ 20.39347711 0. 0. ] [-10.19673855 17.66126925 0. ] [ 0. 0. 33.30240866]] Unrelaxed Cell Vector: [20.393477106990755, -10.196738553495377, 17.661269246150376, 0.0, 0.0, 33.30240866217162] Unrelaxed Cell Energy: -3316.5149338864185 Energy of Unrelaxed Cell With Vacancy: -3316.5149338864185 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:43 -3309.598534* 0.3362 FIRE: 1 13:22:43 -3309.610847* 0.3146 FIRE: 2 13:22:43 -3309.631789* 0.2731 FIRE: 3 13:22:43 -3309.655276* 0.2148 FIRE: 4 13:22:43 -3309.674925* 0.1441 FIRE: 5 13:22:43 -3309.686364* 0.0664 FIRE: 6 13:22:43 -3309.689229* 0.0689 FIRE: 7 13:22:43 -3309.689549* 0.0670 FIRE: 8 13:22:43 -3309.690161* 0.0635 FIRE: 9 13:22:43 -3309.691015* 0.0601 FIRE: 10 13:22:43 -3309.692038* 0.0557 FIRE: 11 13:22:43 -3309.693150* 0.0503 FIRE: 12 13:22:43 -3309.694264* 0.0441 FIRE: 13 13:22:43 -3309.695303* 0.0373 FIRE: 14 13:22:43 -3309.696287* 0.0293 FIRE: 15 13:22:43 -3309.697119* 0.0201 FIRE: 16 13:22:44 -3309.697729* 0.0170 FIRE: 17 13:22:44 -3309.698128* 0.0245 FIRE: 18 13:22:44 -3309.698421* 0.0302 FIRE: 19 13:22:44 -3309.698746* 0.0313 FIRE: 20 13:22:44 -3309.699177* 0.0271 FIRE: 21 13:22:44 -3309.699642* 0.0176 FIRE: 22 13:22:44 -3309.699897* 0.0138 FIRE: 23 13:22:44 -3309.699917* 0.0135 FIRE: 24 13:22:44 -3309.699956* 0.0130 FIRE: 25 13:22:44 -3309.700009* 0.0121 FIRE: 26 13:22:44 -3309.700073* 0.0110 FIRE: 27 13:22:44 -3309.700142* 0.0097 FIRE: 28 13:22:44 -3309.700212* 0.0082 FIRE: 29 13:22:44 -3309.700276* 0.0066 FIRE: 30 13:22:44 -3309.700337* 0.0048 FIRE: 31 13:22:44 -3309.700388* 0.0045 FIRE: 32 13:22:44 -3309.700423* 0.0048 FIRE: 33 13:22:44 -3309.700440* 0.0047 FIRE: 34 13:22:44 -3309.700443* 0.0040 FIRE: 35 13:22:44 -3309.700445* 0.0039 FIRE: 36 13:22:44 -3309.700448* 0.0038 FIRE: 37 13:22:44 -3309.700452* 0.0035 FIRE: 38 13:22:44 -3309.700457* 0.0032 FIRE: 39 13:22:44 -3309.700462* 0.0029 FIRE: 40 13:22:44 -3309.700468* 0.0024 FIRE: 41 13:22:44 -3309.700474* 0.0020 FIRE: 42 13:22:44 -3309.700480* 0.0014 FIRE: 43 13:22:44 -3309.700485* 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.440929 Iterations: 222 Function evaluations: 453 Current VFE: -1.4409288026431568 Energy of Supercell: -3316.5149338864185 Unrelaxed Cell Volume: 11994.684717874949 Current Relaxed Cell Volume: 12003.810584622046 Current Relaxation Volume: -9.125866747097461 Current Cell: [[ 2.06244372e+01 0.00000000e+00 0.00000000e+00] [-1.03122183e+01 1.78612864e+01 0.00000000e+00] [ 1.23770382e-04 -9.44005083e-05 3.25854928e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:53 -3313.121293* 0.0478 FIRE: 1 13:22:53 -3313.121626* 0.0451 FIRE: 2 13:22:53 -3313.122205* 0.0398 FIRE: 3 13:22:53 -3313.122884* 0.0327 FIRE: 4 13:22:53 -3313.123506* 0.0244 FIRE: 5 13:22:53 -3313.123954* 0.0165 FIRE: 6 13:22:53 -3313.124195* 0.0122 FIRE: 7 13:22:53 -3313.124281* 0.0138 FIRE: 8 13:22:53 -3313.124292* 0.0135 FIRE: 9 13:22:53 -3313.124314* 0.0130 FIRE: 10 13:22:53 -3313.124346* 0.0122 FIRE: 11 13:22:53 -3313.124383* 0.0112 FIRE: 12 13:22:53 -3313.124424* 0.0099 FIRE: 13 13:22:53 -3313.124465* 0.0085 FIRE: 14 13:22:53 -3313.124505* 0.0069 FIRE: 15 13:22:53 -3313.124543* 0.0066 FIRE: 16 13:22:53 -3313.124576* 0.0064 FIRE: 17 13:22:53 -3313.124603* 0.0060 FIRE: 18 13:22:53 -3313.124623* 0.0058 FIRE: 19 13:22:53 -3313.124641* 0.0068 FIRE: 20 13:22:53 -3313.124661* 0.0069 FIRE: 21 13:22:54 -3313.124687* 0.0059 FIRE: 22 13:22:54 -3313.124719* 0.0046 FIRE: 23 13:22:54 -3313.124747* 0.0029 FIRE: 24 13:22:54 -3313.124761* 0.0033 FIRE: 25 13:22:54 -3313.124762* 0.0031 FIRE: 26 13:22:54 -3313.124764* 0.0029 FIRE: 27 13:22:54 -3313.124767* 0.0026 FIRE: 28 13:22:54 -3313.124769* 0.0022 FIRE: 29 13:22:54 -3313.124772* 0.0017 FIRE: 30 13:22:54 -3313.124775* 0.0012 FIRE: 31 13:22:54 -3313.124778* 0.0008 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.444417 Iterations: 190 Function evaluations: 408 Current VFE: -1.4444170048473097 Energy of Supercell: -3316.5149338864185 Unrelaxed Cell Volume: 11994.684717874949 Current Relaxed Cell Volume: 12003.775701298915 Current Relaxation Volume: -9.090983423966463 Current Cell: [[ 2.06246420e+01 0.00000000e+00 0.00000000e+00] [-1.03123211e+01 1.78614641e+01 0.00000000e+00] [ 1.23837095e-04 -9.66039953e-05 3.25847504e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:05 -3313.124781* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.444417 Iterations: 266 Function evaluations: 513 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:14 -3313.124781* 0.0008 FIRE: 1 13:23:14 -3313.124782* 0.0007 FIRE: 2 13:23:14 -3313.124783* 0.0007 FIRE: 3 13:23:14 -3313.124784* 0.0006 FIRE: 4 13:23:14 -3313.124785* 0.0005 FIRE: 5 13:23:14 -3313.124787* 0.0005 FIRE: 6 13:23:14 -3313.124788* 0.0004 FIRE: 7 13:23:14 -3313.124790* 0.0003 FIRE: 8 13:23:14 -3313.124791* 0.0004 FIRE: 9 13:23:14 -3313.124793* 0.0004 FIRE: 10 13:23:14 -3313.124794* 0.0005 FIRE: 11 13:23:14 -3313.124795* 0.0005 FIRE: 12 13:23:14 -3313.124796* 0.0004 FIRE: 13 13:23:14 -3313.124796* 0.0004 FIRE: 14 13:23:14 -3313.124796* 0.0004 FIRE: 15 13:23:14 -3313.124796* 0.0004 FIRE: 16 13:23:14 -3313.124796* 0.0004 FIRE: 17 13:23:14 -3313.124797* 0.0003 FIRE: 18 13:23:14 -3313.124797* 0.0003 FIRE: 19 13:23:14 -3313.124797* 0.0002 FIRE: 20 13:23:14 -3313.124797* 0.0002 Optimization terminated successfully. Current function value: -1.444433 Iterations: 269 Function evaluations: 575 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -1.4444327891928879 Vacancy Formation Energy (unrelaxed): 2.0818296954093967 Unrelaxed Cell Volume: 11994.684717874949 Relaxed Cell Volume: 12003.775701298915 Relaxation Volume: -9.090983423966463 Relaxed Cell Vector: [20.624641511552092, -10.312320217621195, 17.86146322987513, -1.9272428576492244e-06, -7.238144754981948e-09, 32.58474609606941] Unrelaxed Cell Vector: [20.393477106990755, -10.196738553495377, 17.661269246150376, 0.0, 0.0, 33.30240866217162] Relaxed Cell: [[ 2.06246415e+01 0.00000000e+00 0.00000000e+00] [-1.03123202e+01 1.78614632e+01 0.00000000e+00] [-1.92724286e-06 -7.23814475e-09 3.25847461e+01]] Unrelaxed Cell: [[ 20.39347711 0. 0. ] [-10.19673855 17.66126925 0. ] [ 0. 0. 33.30240866]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.081829695412125, 2.0818296954093967, 2.0818296954093967] Formation Energy By Size: [0.7448430835031559, -0.16983297227943694, -1.4444327891928879] Relaxation Volume By Size: [-1.3549416501691667, -4.592410987766925, -9.090983423966463] [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: [2.0818297 2.0818297] Fitting Results: (array([2.08182970e+00, 8.09463756e-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: [ 0.74484308 -0.16983297] Fitting Results: (array([ -1.42625613, 271.38740117]), 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: [-1.35494165 -4.59241099] Fitting Results: (array([ -9.03948425, 960.56782544]), 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: [2.0818297 2.0818297] Fitting Results: (array([2.0818297e+00, 2.2477493e-18]), 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: [-0.16983297 -1.44443279] Fitting Results: (array([ -3.6122561 , 743.56339555]), 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: [-4.59241099 -9.09098342] Fitting Results: (array([ -16.74209875, 2624.33255632]), 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: [2.0818297 2.0818297 2.0818297] Fitting Results: (array([2.08182970e+00, 5.74528068e-10]), array([5.44760437e-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: [ 0.74484308 -0.16983297 -1.44443279] Fitting Results: (array([ -2.40623461, 408.44309052]), array([0.18534657]), 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: [-1.35494165 -4.59241099 -9.09098342] Fitting Results: (array([ -12.49254763, 1443.49881903]), array([2.30123288]), 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: [2.0818297 2.0818297 2.0818297] Fitting Results: (array([ 2.08182970e+00, -4.34154796e-09, 2.09573003e-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: [ 0.74484308 -0.16983297 -1.44443279] Fitting Results: (array([-5.90403027e+00, 3.27597385e+03, -1.22243234e+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: [-1.35494165 -4.59241099 -9.09098342] Fitting Results: (array([-2.48174204e+01, 1.15475630e+04, -4.30737657e+04]), 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: [2.0818297 2.0818297 2.0818297] Fitting Results: (array([ 2.08182970e+00, -1.98049608e-09, 4.91292851e-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: [ 0.74484308 -0.16983297 -1.44443279] Fitting Results: (array([-5.27517470e+00, 1.89878015e+03, -2.86569483e+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: [-1.35494165 -4.59241099 -9.09098342] Fitting Results: (array([-2.26015777e+01, 6.69486753e+03, -1.00975950e+05]), 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: [2.0818297 2.0818297 2.0818297] Fitting Results: (array([ 2.08182970e+00, -1.20122948e-09, 1.59206959e-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: [ 0.74484308 -0.16983297 -1.44443279] Fitting Results: (array([-4.86569645e+00, 1.44423655e+03, -9.28648888e+04]), 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: [-1.35494165 -4.59241099 -9.09098342] Fitting Results: (array([-2.11587355e+01, 5.09323250e+03, -3.27219784e+05]), 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: [[2.0818296954056494, 2.0818296954093967], [2.0818296954073294], [2.081829695413325], [2.0818296954122473], [2.081829695411546]] Formation Energy Fits By Size: [[-1.426256125826954, -3.6122560998488353], [-2.4062346061198223], [-5.904030266162094], [-5.275174697299761], [-4.865696451925597]] Relaxation Volume Fits By Size: [[-9.039484253697909, -16.74209874852631], [-12.49254762818457], [-24.817420396330252], [-22.601577725956982], [-21.158735500148076]] [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" 2.0818296954093967 "source-unit" "eV" "source-std-uncert-value" 1.5784345578140838e-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" [ "hcp" ] } "host-a" { "source-value" 2.9133538724272507 "source-unit" "angstrom" } "host-b" { "source-value" 2.9133538724272507 "source-unit" "angstrom" } "host-c" { "source-value" 4.757486951738803 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.834569874469995 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.9133538724272507 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9133538724272507 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.757486951738803 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ti" ] } } { "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" -3.6122560998488353 "source-unit" "eV" "source-std-uncert-value" 2.291774166367615 } "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" [ "hcp" ] } "host-a" { "source-value" 2.9133538724272507 "source-unit" "angstrom" } "host-b" { "source-value" 2.9133538724272507 "source-unit" "angstrom" } "host-c" { "source-value" 4.757486951738803 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.834569874469995 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.9133538724272507 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9133538724272507 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.757486951738803 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ti" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -16.74209874852631 "source-unit" "angstrom^3" "source-std-uncert-value" 8.07532201430767 } "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" [ "hcp" ] } "host-a" { 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