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: Zn hcp EAM_IMD_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_003 [2.912135766757877, 4.310839841795218] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.56067883 0. 0. ] [-7.28033942 12.60991777 0. ] [ 0. 0. 21.55419921]] Unrelaxed Cell Vector: [14.560678833789385, -7.280339416894693, 12.609917766407982, 0.0, 0.0, 21.55419920897609] Unrelaxed Cell Energy: -278.695141828265 Energy of Unrelaxed Cell With Vacancy: -278.695141828265 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:26 -277.331196* 0.1466 FIRE: 1 16:24:26 -277.334486* 0.1429 FIRE: 2 16:24:26 -277.340765* 0.1357 FIRE: 3 16:24:26 -277.349474* 0.1255 FIRE: 4 16:24:26 -277.359865* 0.1129 FIRE: 5 16:24:26 -277.371088* 0.0985 FIRE: 6 16:24:26 -277.382286* 0.0834 FIRE: 7 16:24:26 -277.392694* 0.0684 FIRE: 8 16:24:26 -277.402484* 0.0527 FIRE: 9 16:24:26 -277.410509* 0.0432 FIRE: 10 16:24:26 -277.415826* 0.0482 FIRE: 11 16:24:26 -277.418280* 0.0675 FIRE: 12 16:24:26 -277.418518* 0.0866 FIRE: 13 16:24:26 -277.418881* 0.0854 FIRE: 14 16:24:26 -277.419579* 0.0828 FIRE: 15 16:24:26 -277.420554* 0.0790 FIRE: 16 16:24:26 -277.421729* 0.0739 FIRE: 17 16:24:26 -277.423013* 0.0676 FIRE: 18 16:24:26 -277.424311* 0.0601 FIRE: 19 16:24:26 -277.425533* 0.0515 FIRE: 20 16:24:26 -277.426704* 0.0408 FIRE: 21 16:24:26 -277.427695* 0.0279 FIRE: 22 16:24:26 -277.428384* 0.0151 FIRE: 23 16:24:26 -277.428726* 0.0139 FIRE: 24 16:24:27 -277.428803* 0.0170 FIRE: 25 16:24:27 -277.428834* 0.0166 FIRE: 26 16:24:27 -277.428894* 0.0161 FIRE: 27 16:24:27 -277.428981* 0.0156 FIRE: 28 16:24:27 -277.429090* 0.0149 FIRE: 29 16:24:27 -277.429216* 0.0141 FIRE: 30 16:24:27 -277.429355* 0.0132 FIRE: 31 16:24:27 -277.429500* 0.0121 FIRE: 32 16:24:27 -277.429660* 0.0107 FIRE: 33 16:24:27 -277.429830* 0.0092 FIRE: 34 16:24:27 -277.429999* 0.0084 FIRE: 35 16:24:27 -277.430155* 0.0076 FIRE: 36 16:24:27 -277.430290* 0.0069 FIRE: 37 16:24:27 -277.430403* 0.0101 FIRE: 38 16:24:27 -277.430504* 0.0127 FIRE: 39 16:24:27 -277.430610* 0.0141 FIRE: 40 16:24:27 -277.430734* 0.0139 FIRE: 41 16:24:27 -277.430876* 0.0119 FIRE: 42 16:24:27 -277.431005* 0.0077 FIRE: 43 16:24:27 -277.431068* 0.0031 FIRE: 44 16:24:27 -277.431027* 0.0056 FIRE: 45 16:24:27 -277.431031* 0.0054 FIRE: 46 16:24:27 -277.431039* 0.0050 FIRE: 47 16:24:27 -277.431049* 0.0045 FIRE: 48 16:24:27 -277.431060* 0.0038 FIRE: 49 16:24:27 -277.431070* 0.0030 FIRE: 50 16:24:27 -277.431079* 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: 0.139013 Iterations: 231 Function evaluations: 461 Current VFE: 0.13901348797679702 Energy of Supercell: -278.695141828265 Unrelaxed Cell Volume: 3957.544158959166 Current Relaxed Cell Volume: 3946.7378216923526 Current Relaxation Volume: 10.806337266813443 Current Cell: [[ 1.45352481e+01 0.00000000e+00 0.00000000e+00] [-7.26762583e+00 1.25878929e+01 0.00000000e+00] [ 8.02196567e-05 7.27291490e-05 2.15706281e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:30 -277.441348* 0.0048 FIRE: 1 16:24:30 -277.441353* 0.0047 FIRE: 2 16:24:30 -277.441363* 0.0045 FIRE: 3 16:24:30 -277.441376* 0.0042 FIRE: 4 16:24:30 -277.441393* 0.0038 FIRE: 5 16:24:30 -277.441410* 0.0033 FIRE: 6 16:24:30 -277.441428* 0.0028 FIRE: 7 16:24:30 -277.441444* 0.0022 FIRE: 8 16:24:30 -277.441459* 0.0016 FIRE: 9 16:24:30 -277.441471* 0.0013 FIRE: 10 16:24:30 -277.441479* 0.0016 FIRE: 11 16:24:30 -277.441482* 0.0016 FIRE: 12 16:24:30 -277.441483* 0.0016 FIRE: 13 16:24:30 -277.441483* 0.0016 FIRE: 14 16:24:30 -277.441484* 0.0015 FIRE: 15 16:24:30 -277.441485* 0.0015 FIRE: 16 16:24:30 -277.441486* 0.0014 FIRE: 17 16:24:30 -277.441487* 0.0013 FIRE: 18 16:24:30 -277.441488* 0.0012 FIRE: 19 16:24:30 -277.441489* 0.0010 FIRE: 20 16:24:30 -277.441491* 0.0008 Relaxation Completed. Steps: 20 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.138868 Iterations: 191 Function evaluations: 404 Current VFE: 0.13886809545982715 Energy of Supercell: -278.695141828265 Unrelaxed Cell Volume: 3957.544158959166 Current Relaxed Cell Volume: 3946.578164636807 Current Relaxation Volume: 10.965994322359165 Current Cell: [[ 1.45347970e+01 0.00000000e+00 0.00000000e+00] [-7.26739863e+00 1.25875026e+01 0.00000000e+00] [ 7.97195775e-05 7.46219247e-05 2.15710938e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:32 -277.441493* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.138868 Iterations: 243 Function evaluations: 463 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:35 -277.441493* 0.0009 FIRE: 1 16:24:35 -277.441493* 0.0009 FIRE: 2 16:24:35 -277.441494* 0.0008 FIRE: 3 16:24:35 -277.441494* 0.0008 FIRE: 4 16:24:35 -277.441494* 0.0007 FIRE: 5 16:24:35 -277.441495* 0.0007 FIRE: 6 16:24:35 -277.441496* 0.0006 FIRE: 7 16:24:35 -277.441496* 0.0005 FIRE: 8 16:24:35 -277.441497* 0.0004 FIRE: 9 16:24:35 -277.441498* 0.0003 FIRE: 10 16:24:35 -277.441499* 0.0003 FIRE: 11 16:24:35 -277.441500* 0.0003 FIRE: 12 16:24:35 -277.441501* 0.0003 FIRE: 13 16:24:35 -277.441501* 0.0002 FIRE: 14 16:24:35 -277.441502* 0.0002 FIRE: 15 16:24:35 -277.441502* 0.0001 FIRE: 16 16:24:35 -277.441502* 0.0001 FIRE: 17 16:24:35 -277.441502* 0.0001 FIRE: 18 16:24:35 -277.441502* 0.0001 FIRE: 19 16:24:35 -277.441502* 0.0001 FIRE: 20 16:24:35 -277.441502* 0.0001 Optimization terminated successfully. Current function value: 0.138859 Iterations: 469 Function evaluations: 877 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.138858852851115 Vacancy Formation Energy (unrelaxed): 0.24916492347068697 Unrelaxed Cell Volume: 3957.544158959166 Relaxed Cell Volume: 3946.578164636807 Relaxation Volume: 10.965994322359165 Relaxed Cell Vector: [14.534721101895617, -7.267359894308202, 12.587437390548551, 6.174440108182912e-07, -2.238086534604879e-07, 21.57117933157156] Unrelaxed Cell Vector: [14.560678833789385, -7.280339416894693, 12.609917766407982, 0.0, 0.0, 21.55419920897609] Relaxed Cell: [[ 1.45347211e+01 0.00000000e+00 0.00000000e+00] [-7.26735989e+00 1.25874374e+01 0.00000000e+00] [ 6.17444011e-07 -2.23808653e-07 2.15711793e+01]] Unrelaxed Cell: [[14.56067883 0. 0. ] [-7.28033942 12.60991777 0. ] [ 0. 0. 21.55419921]] Supercell Size: 6 Unrelaxed Cell: [[17.4728146 0. 0. ] [-8.7364073 15.13190132 0. ] [ 0. 0. 25.86503905]] Unrelaxed Cell Vector: [17.47281460054726, -8.73640730027363, 15.131901319689577, 0.0, 0.0, 25.86503905077131] Unrelaxed Cell Energy: -481.58520507926056 Energy of Unrelaxed Cell With Vacancy: -481.58520507926056 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:41 -480.221260* 0.1466 FIRE: 1 16:24:41 -480.224549* 0.1429 FIRE: 2 16:24:41 -480.230830* 0.1357 FIRE: 3 16:24:41 -480.239544* 0.1256 FIRE: 4 16:24:41 -480.249946* 0.1129 FIRE: 5 16:24:41 -480.261194* 0.0986 FIRE: 6 16:24:41 -480.272439* 0.0836 FIRE: 7 16:24:41 -480.282926* 0.0687 FIRE: 8 16:24:41 -480.292861* 0.0533 FIRE: 9 16:24:41 -480.301139* 0.0433 FIRE: 10 16:24:41 -480.306869* 0.0485 FIRE: 11 16:24:41 -480.309930* 0.0675 FIRE: 12 16:24:41 -480.310963* 0.0869 FIRE: 13 16:24:41 -480.311337* 0.0857 FIRE: 14 16:24:41 -480.312055* 0.0831 FIRE: 15 16:24:41 -480.313059* 0.0794 FIRE: 16 16:24:41 -480.314272* 0.0743 FIRE: 17 16:24:41 -480.315600* 0.0681 FIRE: 18 16:24:41 -480.316947* 0.0607 FIRE: 19 16:24:41 -480.318221* 0.0521 FIRE: 20 16:24:41 -480.319452* 0.0414 FIRE: 21 16:24:41 -480.320514* 0.0286 FIRE: 22 16:24:41 -480.321289* 0.0166 FIRE: 23 16:24:41 -480.321738* 0.0152 FIRE: 24 16:24:41 -480.321957* 0.0179 FIRE: 25 16:24:41 -480.322137* 0.0275 FIRE: 26 16:24:41 -480.322481* 0.0340 FIRE: 27 16:24:41 -480.323096* 0.0342 FIRE: 28 16:24:41 -480.323902* 0.0276 FIRE: 29 16:24:41 -480.324590* 0.0146 FIRE: 30 16:24:41 -480.324765* 0.0102 FIRE: 31 16:24:41 -480.324800* 0.0098 FIRE: 32 16:24:41 -480.324865* 0.0089 FIRE: 33 16:24:41 -480.324950* 0.0077 FIRE: 34 16:24:41 -480.325042* 0.0062 FIRE: 35 16:24:41 -480.325130* 0.0047 FIRE: 36 16:24:41 -480.325204* 0.0041 FIRE: 37 16:24:41 -480.325257* 0.0043 FIRE: 38 16:24:41 -480.325292* 0.0048 FIRE: 39 16:24:41 -480.325310* 0.0048 FIRE: 40 16:24:41 -480.325316* 0.0043 FIRE: 41 16:24:41 -480.325318* 0.0042 FIRE: 42 16:24:41 -480.325323* 0.0040 FIRE: 43 16:24:41 -480.325328* 0.0038 FIRE: 44 16:24:41 -480.325335* 0.0034 FIRE: 45 16:24:41 -480.325343* 0.0030 FIRE: 46 16:24:41 -480.325350* 0.0026 FIRE: 47 16:24:41 -480.325357* 0.0021 FIRE: 48 16:24:41 -480.325363* 0.0015 FIRE: 49 16:24:41 -480.325368* 0.0008 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.138959 Iterations: 330 Function evaluations: 612 Current VFE: 0.1389593214624938 Energy of Supercell: -481.58520507926056 Unrelaxed Cell Volume: 6838.63630668142 Current Relaxed Cell Volume: 6827.8052941794795 Current Relaxation Volume: 10.831012501940677 Current Cell: [[ 1.74550719e+01 0.00000000e+00 0.00000000e+00] [-8.72753637e+00 1.51165355e+01 0.00000000e+00] [ 4.02098588e-05 8.33412040e-05 2.58766003e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:46 -480.331465* 0.0029 FIRE: 1 16:24:46 -480.331467* 0.0028 FIRE: 2 16:24:46 -480.331470* 0.0027 FIRE: 3 16:24:46 -480.331475* 0.0025 FIRE: 4 16:24:46 -480.331480* 0.0023 FIRE: 5 16:24:46 -480.331486* 0.0021 FIRE: 6 16:24:46 -480.331493* 0.0018 FIRE: 7 16:24:46 -480.331499* 0.0015 FIRE: 8 16:24:46 -480.331505* 0.0011 FIRE: 9 16:24:46 -480.331512* 0.0010 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.138913 Iterations: 319 Function evaluations: 605 Current VFE: 0.13891256905770888 Energy of Supercell: -481.58520507926056 Unrelaxed Cell Volume: 6838.63630668142 Current Relaxed Cell Volume: 6827.74178940708 Current Relaxation Volume: 10.894517274339705 Current Cell: [[ 1.74549460e+01 0.00000000e+00 0.00000000e+00] [-8.72747269e+00 1.51164266e+01 0.00000000e+00] [ 4.44351009e-05 2.38260524e-06 2.58767327e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:52 -480.331512* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.138913 Iterations: 213 Function evaluations: 427 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:55 -480.331512* 0.0010 FIRE: 1 16:24:55 -480.331512* 0.0010 FIRE: 2 16:24:55 -480.331513* 0.0010 FIRE: 3 16:24:55 -480.331514* 0.0009 FIRE: 4 16:24:55 -480.331515* 0.0009 FIRE: 5 16:24:55 -480.331517* 0.0009 FIRE: 6 16:24:55 -480.331518* 0.0008 FIRE: 7 16:24:55 -480.331520* 0.0008 FIRE: 8 16:24:55 -480.331522* 0.0007 FIRE: 9 16:24:55 -480.331524* 0.0006 FIRE: 10 16:24:55 -480.331526* 0.0005 FIRE: 11 16:24:55 -480.331529* 0.0004 FIRE: 12 16:24:55 -480.331531* 0.0003 FIRE: 13 16:24:55 -480.331533* 0.0002 FIRE: 14 16:24:55 -480.331535* 0.0002 FIRE: 15 16:24:55 -480.331536* 0.0002 FIRE: 16 16:24:55 -480.331536* 0.0002 FIRE: 17 16:24:55 -480.331536* 0.0002 FIRE: 18 16:24:55 -480.331536* 0.0002 FIRE: 19 16:24:55 -480.331537* 0.0002 FIRE: 20 16:24:55 -480.331537* 0.0002 Optimization terminated successfully. Current function value: 0.138888 Iterations: 233 Function evaluations: 508 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.1388875711562605 Vacancy Formation Energy (unrelaxed): 0.24916492347153962 Unrelaxed Cell Volume: 6838.63630668142 Relaxed Cell Volume: 6827.74178940708 Relaxation Volume: 10.894517274339705 Relaxed Cell Vector: [17.454795979552586, -8.72739760560578, 15.11629708417176, 4.4460069974483217e-05, 2.4395933606142123e-06, 25.876894330704335] Unrelaxed Cell Vector: [17.47281460054726, -8.73640730027363, 15.131901319689577, 0.0, 0.0, 25.86503905077131] Relaxed Cell: [[ 1.74547960e+01 0.00000000e+00 0.00000000e+00] [-8.72739761e+00 1.51162971e+01 0.00000000e+00] [ 4.44600700e-05 2.43959336e-06 2.58768943e+01]] Unrelaxed Cell: [[17.4728146 0. 0. ] [-8.7364073 15.13190132 0. ] [ 0. 0. 25.86503905]] Supercell Size: 7 Unrelaxed Cell: [[ 20.38495037 0. 0. ] [-10.19247518 17.65388487 0. ] [ 0. 0. 30.17587889]] Unrelaxed Cell Vector: [20.384950367305137, -10.192475183652569, 17.653884872971172, 0.0, 0.0, 30.175878892566526] Unrelaxed Cell Energy: -764.739469176909 Energy of Unrelaxed Cell With Vacancy: -764.739469176909 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:01 -763.375524* 0.1466 FIRE: 1 16:25:01 -763.378813* 0.1429 FIRE: 2 16:25:01 -763.385094* 0.1357 FIRE: 3 16:25:01 -763.393808* 0.1256 FIRE: 4 16:25:01 -763.404211* 0.1129 FIRE: 5 16:25:01 -763.415460* 0.0986 FIRE: 6 16:25:01 -763.426707* 0.0836 FIRE: 7 16:25:01 -763.437202* 0.0687 FIRE: 8 16:25:01 -763.447153* 0.0533 FIRE: 9 16:25:01 -763.455473* 0.0433 FIRE: 10 16:25:01 -763.461293* 0.0485 FIRE: 11 16:25:01 -763.464528* 0.0675 FIRE: 12 16:25:01 -763.465859* 0.0870 FIRE: 13 16:25:01 -763.466243* 0.0857 FIRE: 14 16:25:01 -763.466982* 0.0832 FIRE: 15 16:25:01 -763.468017* 0.0795 FIRE: 16 16:25:01 -763.469267* 0.0745 FIRE: 17 16:25:01 -763.470639* 0.0682 FIRE: 18 16:25:01 -763.472035* 0.0608 FIRE: 19 16:25:01 -763.473362* 0.0523 FIRE: 20 16:25:01 -763.474654* 0.0416 FIRE: 21 16:25:01 -763.475783* 0.0288 FIRE: 22 16:25:01 -763.476633* 0.0174 FIRE: 23 16:25:01 -763.477161* 0.0160 FIRE: 24 16:25:01 -763.477462* 0.0185 FIRE: 25 16:25:01 -763.477731* 0.0272 FIRE: 26 16:25:01 -763.478178* 0.0336 FIRE: 27 16:25:01 -763.478919* 0.0338 FIRE: 28 16:25:01 -763.479870* 0.0270 FIRE: 29 16:25:01 -763.480704* 0.0137 FIRE: 30 16:25:01 -763.480994* 0.0098 FIRE: 31 16:25:01 -763.481031* 0.0094 FIRE: 32 16:25:01 -763.481101* 0.0085 FIRE: 33 16:25:01 -763.481193* 0.0073 FIRE: 34 16:25:01 -763.481296* 0.0059 FIRE: 35 16:25:01 -763.481397* 0.0047 FIRE: 36 16:25:01 -763.481486* 0.0042 FIRE: 37 16:25:01 -763.481557* 0.0039 FIRE: 38 16:25:01 -763.481614* 0.0047 FIRE: 39 16:25:01 -763.481656* 0.0048 FIRE: 40 16:25:01 -763.481685* 0.0041 FIRE: 41 16:25:01 -763.481705* 0.0038 FIRE: 42 16:25:01 -763.481714* 0.0027 FIRE: 43 16:25:01 -763.481717* 0.0027 FIRE: 44 16:25:01 -763.481721* 0.0026 FIRE: 45 16:25:01 -763.481728* 0.0024 FIRE: 46 16:25:01 -763.481736* 0.0021 FIRE: 47 16:25:01 -763.481744* 0.0019 FIRE: 48 16:25:01 -763.481752* 0.0016 FIRE: 49 16:25:01 -763.481760* 0.0012 FIRE: 50 16:25:01 -763.481768* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.139058 Iterations: 229 Function evaluations: 455 Current VFE: 0.1390583955077318 Energy of Supercell: -764.739469176909 Unrelaxed Cell Volume: 10859.501172183924 Current Relaxed Cell Volume: 10848.690689921 Current Relaxation Volume: 10.81048226292296 Current Cell: [[ 2.03719381e+01 0.00000000e+00 0.00000000e+00] [-1.01859697e+01 1.76426160e+01 0.00000000e+00] [ 3.86535879e-05 9.39585284e-05 3.01843618e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:07 -763.485630* 0.0022 FIRE: 1 16:25:07 -763.485632* 0.0022 FIRE: 2 16:25:07 -763.485634* 0.0022 FIRE: 3 16:25:07 -763.485638* 0.0021 FIRE: 4 16:25:07 -763.485643* 0.0020 FIRE: 5 16:25:07 -763.485649* 0.0019 FIRE: 6 16:25:07 -763.485655* 0.0017 FIRE: 7 16:25:07 -763.485662* 0.0016 FIRE: 8 16:25:07 -763.485670* 0.0014 FIRE: 9 16:25:07 -763.485678* 0.0013 FIRE: 10 16:25:07 -763.485686* 0.0011 FIRE: 11 16:25:07 -763.485694* 0.0009 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.138994 Iterations: 201 Function evaluations: 415 Current VFE: 0.138993905997836 Energy of Supercell: -764.739469176909 Unrelaxed Cell Volume: 10859.501172183924 Current Relaxed Cell Volume: 10848.613712960509 Current Relaxation Volume: 10.887459223415135 Current Cell: [[ 2.03718326e+01 0.00000000e+00 0.00000000e+00] [-1.01859137e+01 1.76425261e+01 0.00000000e+00] [ 3.95378091e-05 9.36009835e-05 3.01844577e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:14 -763.485695* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.138994 Iterations: 263 Function evaluations: 512 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:21 -763.485695* 0.0009 FIRE: 1 16:25:21 -763.485695* 0.0009 FIRE: 2 16:25:21 -763.485696* 0.0009 FIRE: 3 16:25:21 -763.485697* 0.0009 FIRE: 4 16:25:21 -763.485698* 0.0008 FIRE: 5 16:25:21 -763.485699* 0.0008 FIRE: 6 16:25:21 -763.485701* 0.0007 FIRE: 7 16:25:21 -763.485702* 0.0007 FIRE: 8 16:25:21 -763.485704* 0.0006 FIRE: 9 16:25:21 -763.485707* 0.0006 FIRE: 10 16:25:21 -763.485709* 0.0005 FIRE: 11 16:25:21 -763.485712* 0.0005 FIRE: 12 16:25:21 -763.485716* 0.0004 FIRE: 13 16:25:21 -763.485719* 0.0003 FIRE: 14 16:25:21 -763.485722* 0.0002 FIRE: 15 16:25:21 -763.485725* 0.0001 FIRE: 16 16:25:21 -763.485727* 0.0002 FIRE: 17 16:25:21 -763.485728* 0.0002 FIRE: 18 16:25:21 -763.485728* 0.0002 FIRE: 19 16:25:21 -763.485728* 0.0002 FIRE: 20 16:25:21 -763.485728* 0.0001 Optimization terminated successfully. Current function value: 0.138960 Iterations: 308 Function evaluations: 622 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.138960343907911 Vacancy Formation Energy (unrelaxed): 0.2491649234708575 Unrelaxed Cell Volume: 10859.501172183924 Relaxed Cell Volume: 10848.613712960509 Relaxation Volume: 10.887459223415135 Relaxed Cell Vector: [20.371727676714464, -10.185864495201889, 17.642434098764586, 5.941995729420232e-05, 1.2948918185562811e-05, 30.184578850204787] Unrelaxed Cell Vector: [20.384950367305137, -10.192475183652569, 17.653884872971172, 0.0, 0.0, 30.175878892566526] Relaxed Cell: [[ 2.03717277e+01 0.00000000e+00 0.00000000e+00] [-1.01858645e+01 1.76424341e+01 0.00000000e+00] [ 5.94199573e-05 1.29489182e-05 3.01845789e+01]] Unrelaxed Cell: [[ 20.38495037 0. 0. ] [-10.19247518 17.65388487 0. ] [ 0. 0. 30.17587889]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.24916492347068697, 0.24916492347153962, 0.2491649234708575] Formation Energy By Size: [0.138858852851115, 0.1388875711562605, 0.138960343907911] Relaxation Volume By Size: [10.965994322359165, 10.894517274339705, 10.887459223415135] [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: [0.24916492 0.24916492] Fitting Results: (array([ 2.49164923e-01, -2.53004008e-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: [0.13885885 0.13888757] Fitting Results: (array([ 0.13892702, -0.00852082]), 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: [10.96599432 10.89451727] Fitting Results: (array([10.79633452, 21.20747579]), 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: [0.24916492 0.24916492] Fitting Results: (array([2.49164923e-01, 3.97886491e-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: [0.13888757 0.13896034] Fitting Results: (array([ 0.13908411, -0.04245345]), 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: [10.89451727 10.88745922] Fitting Results: (array([10.87545498, 4.11745572]), 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: [0.24916492 0.24916492 0.24916492] Fitting Results: (array([ 2.49164923e-01, -6.40606679e-11]), array([3.52247228e-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: [0.13885885 0.13888757 0.13896034] Fitting Results: (array([ 0.13899744, -0.01837024]), array([9.5722005e-10]), 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: [10.96599432 10.89451727 10.88745922] Fitting Results: (array([10.83180403, 16.24685833]), array([0.00024281]), 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: [0.24916492 0.24916492 0.24916492] Fitting Results: (array([ 2.49164923e-01, 3.88905573e-09, -1.68521901e-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: [0.13885885 0.13888757 0.13896034] Fitting Results: (array([ 0.13924881, -0.22444353, 0.87849329]), 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: [10.96599432 10.89451727 10.88745922] Fitting Results: (array([ 10.95840385, -87.54104868, 442.44928732]), 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: [0.24916492 0.24916492 0.24916492] Fitting Results: (array([ 2.49164923e-01, 1.99048604e-09, -3.95058543e-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: [0.13885885 0.13888757 0.13896034] Fitting Results: (array([ 0.13920362, -0.12547237, 2.05941351]), 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: [10.96599432 10.89451727 10.88745922] Fitting Results: (array([ 10.93564294, -37.69466053, 1037.21456985]), 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: [0.24916492 0.24916492 0.24916492] Fitting Results: (array([ 2.49164923e-01, 1.36386198e-09, -1.28021544e-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: [0.13885885 0.13888757 0.13896034] Fitting Results: (array([ 0.13917419, -0.09280688, 6.67367667]), 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: [10.96599432 10.89451727 10.88745922] Fitting Results: (array([ 10.92082222, -21.24283038, 3361.16793658]), 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: [[0.24916492347271096, 0.24916492346969743], [0.24916492347136], [0.24916492346653787], [0.24916492346740488], [0.24916492346796948]] Formation Energy Fits By Size: [[0.13892701937761426, 0.13908411488709613], [0.1389974449130545], [0.13924881179219822], [0.13920361948334412], [0.13917419258748726]] Relaxation Volume Fits By Size: [[10.796334516071216, 10.87545497932295], [10.831804027626083], [10.958403852086867], [10.93564294425608], [10.920822217426016]] [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" 0.24916492346969743 "source-unit" "eV" "source-std-uncert-value" 3.356208992499902e-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" 2.912135766757877 "source-unit" "angstrom" } "host-b" { "source-value" 2.912135766757877 "source-unit" "angstrom" } "host-c" { "source-value" 4.310839841795218 "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" [ "Zn" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.114780567312987 "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" 2.912135766757877 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.912135766757877 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.310839841795218 "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" [ "Zn" ] } } { "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" 0.13908411488709613 "source-unit" "eV" "source-std-uncert-value" 0.0001680817789956503 } "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" 2.912135766757877 "source-unit" "angstrom" } "host-b" { "source-value" 2.912135766757877 "source-unit" "angstrom" } "host-c" { "source-value" 4.310839841795218 "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" [ "Zn" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.114780567312987 "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" 2.912135766757877 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.912135766757877 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.310839841795218 "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" [ "Zn" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 10.87545497932295 "source-unit" "angstrom^3" "source-std-uncert-value" 0.10784279296045685 } "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" 2.912135766757877 "source-unit" "angstrom" } "host-b" { "source-value" 2.912135766757877 "source-unit" "angstrom" } "host-c" { "source-value" 4.310839841795218 "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" [ "Zn" ] } } ]