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_SunRamachandranWick_2018_TiAl__MO_022920256108_002 [2.950806888495573, 4.818647470869233] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.75403444 0. 0. ] [-7.37701722 12.77736864 0. ] [ 0. 0. 24.09323735]] Unrelaxed Cell Vector: [14.754034442477867, -7.377017221238933, 12.777368635496408, 0.0, 0.0, 24.093237354346165] Unrelaxed Cell Energy: -1212.5164101053035 Energy of Unrelaxed Cell With Vacancy: -1212.5164101053035 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:37 -1205.582125* 0.6272 FIRE: 1 13:20:37 -1205.636268* 0.5738 FIRE: 2 13:20:37 -1205.724868* 0.4715 FIRE: 3 13:20:37 -1205.816743* 0.3295 FIRE: 4 13:20:37 -1205.882113* 0.1700 FIRE: 5 13:20:37 -1205.905785* 0.1315 FIRE: 6 13:20:37 -1205.906999* 0.1280 FIRE: 7 13:20:37 -1205.909300* 0.1212 FIRE: 8 13:20:37 -1205.912454* 0.1114 FIRE: 9 13:20:37 -1205.916148* 0.0988 FIRE: 10 13:20:37 -1205.920038* 0.0839 FIRE: 11 13:20:37 -1205.923791* 0.0674 FIRE: 12 13:20:37 -1205.927139* 0.0575 FIRE: 13 13:20:37 -1205.930173* 0.0455 FIRE: 14 13:20:37 -1205.932660* 0.0487 FIRE: 15 13:20:37 -1205.934532* 0.0533 FIRE: 16 13:20:37 -1205.935907* 0.0523 FIRE: 17 13:20:37 -1205.936932* 0.0442 FIRE: 18 13:20:37 -1205.937572* 0.0337 FIRE: 19 13:20:37 -1205.937665* 0.0330 FIRE: 20 13:20:37 -1205.937843* 0.0315 FIRE: 21 13:20:37 -1205.938090* 0.0294 FIRE: 22 13:20:37 -1205.938386* 0.0270 FIRE: 23 13:20:37 -1205.938706* 0.0244 FIRE: 24 13:20:37 -1205.939023* 0.0213 FIRE: 25 13:20:37 -1205.939315* 0.0180 FIRE: 26 13:20:37 -1205.939583* 0.0139 FIRE: 27 13:20:37 -1205.939797* 0.0091 FIRE: 28 13:20:37 -1205.939931* 0.0103 FIRE: 29 13:20:37 -1205.939989* 0.0135 FIRE: 30 13:20:37 -1205.940008* 0.0153 FIRE: 31 13:20:37 -1205.940018* 0.0151 FIRE: 32 13:20:37 -1205.940038* 0.0147 FIRE: 33 13:20:37 -1205.940067* 0.0140 FIRE: 34 13:20:37 -1205.940102* 0.0132 FIRE: 35 13:20:37 -1205.940143* 0.0123 FIRE: 36 13:20:37 -1205.940187* 0.0111 FIRE: 37 13:20:37 -1205.940232* 0.0099 FIRE: 38 13:20:37 -1205.940281* 0.0083 FIRE: 39 13:20:37 -1205.940330* 0.0065 FIRE: 40 13:20:37 -1205.940378* 0.0051 FIRE: 41 13:20:37 -1205.940420* 0.0053 FIRE: 42 13:20:37 -1205.940457* 0.0055 FIRE: 43 13:20:37 -1205.940490* 0.0065 FIRE: 44 13:20:37 -1205.940527* 0.0079 FIRE: 45 13:20:37 -1205.940574* 0.0085 FIRE: 46 13:20:37 -1205.940636* 0.0080 FIRE: 47 13:20:37 -1205.940710* 0.0065 FIRE: 48 13:20:37 -1205.940782* 0.0039 FIRE: 49 13:20:37 -1205.940835* 0.0031 FIRE: 50 13:20:37 -1205.940859* 0.0033 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.253930 Iterations: 215 Function evaluations: 444 Current VFE: 1.253929691565645 Energy of Supercell: -1212.5164101053035 Unrelaxed Cell Volume: 4542.0025814153105 Current Relaxed Cell Volume: 4534.689808770913 Current Relaxation Volume: 7.312772644397228 Current Cell: [[ 1.48522558e+01 0.00000000e+00 0.00000000e+00] [-7.42612772e+00 1.28624309e+01 0.00000000e+00] [-5.76694708e-05 1.76202125e-04 2.37373434e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:45 -1206.412415* 0.0519 FIRE: 1 13:20:45 -1206.412677* 0.0456 FIRE: 2 13:20:45 -1206.413088* 0.0343 FIRE: 3 13:20:45 -1206.413479* 0.0209 FIRE: 4 13:20:45 -1206.413718* 0.0141 FIRE: 5 13:20:45 -1206.413795* 0.0206 FIRE: 6 13:20:45 -1206.413807* 0.0199 FIRE: 7 13:20:45 -1206.413829* 0.0187 FIRE: 8 13:20:45 -1206.413860* 0.0170 FIRE: 9 13:20:45 -1206.413895* 0.0148 FIRE: 10 13:20:45 -1206.413931* 0.0124 FIRE: 11 13:20:45 -1206.413965* 0.0099 FIRE: 12 13:20:45 -1206.413994* 0.0079 FIRE: 13 13:20:45 -1206.414020* 0.0066 FIRE: 14 13:20:45 -1206.414042* 0.0067 FIRE: 15 13:20:45 -1206.414062* 0.0074 FIRE: 16 13:20:45 -1206.414083* 0.0086 FIRE: 17 13:20:45 -1206.414109* 0.0088 FIRE: 18 13:20:45 -1206.414138* 0.0075 FIRE: 19 13:20:45 -1206.414162* 0.0050 FIRE: 20 13:20:45 -1206.414171* 0.0026 FIRE: 21 13:20:45 -1206.414172* 0.0025 FIRE: 22 13:20:45 -1206.414173* 0.0024 FIRE: 23 13:20:45 -1206.414175* 0.0022 FIRE: 24 13:20:45 -1206.414177* 0.0020 FIRE: 25 13:20:45 -1206.414179* 0.0022 FIRE: 26 13:20:45 -1206.414181* 0.0024 FIRE: 27 13:20:45 -1206.414183* 0.0026 FIRE: 28 13:20:46 -1206.414185* 0.0027 FIRE: 29 13:20:46 -1206.414187* 0.0026 FIRE: 30 13:20:46 -1206.414189* 0.0024 FIRE: 31 13:20:46 -1206.414191* 0.0019 FIRE: 32 13:20:46 -1206.414194* 0.0012 FIRE: 33 13:20:46 -1206.414195* 0.0007 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.252143 Iterations: 199 Function evaluations: 413 Current VFE: 1.252142926853594 Energy of Supercell: -1212.5164101053035 Unrelaxed Cell Volume: 4542.0025814153105 Current Relaxed Cell Volume: 4534.674972797838 Current Relaxation Volume: 7.327608617472833 Current Cell: [[ 1.48526298e+01 0.00000000e+00 0.00000000e+00] [-7.42631503e+00 1.28627549e+01 0.00000000e+00] [-5.91501006e-05 1.75261405e-04 2.37360698e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:54 -1206.414202* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.252143 Iterations: 296 Function evaluations: 554 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:07 -1206.414202* 0.0007 FIRE: 1 13:21:07 -1206.414202* 0.0007 FIRE: 2 13:21:07 -1206.414202* 0.0006 FIRE: 3 13:21:07 -1206.414203* 0.0006 FIRE: 4 13:21:07 -1206.414203* 0.0006 FIRE: 5 13:21:07 -1206.414204* 0.0005 FIRE: 6 13:21:07 -1206.414204* 0.0004 FIRE: 7 13:21:07 -1206.414205* 0.0004 FIRE: 8 13:21:07 -1206.414205* 0.0004 FIRE: 9 13:21:07 -1206.414206* 0.0005 FIRE: 10 13:21:07 -1206.414206* 0.0005 FIRE: 11 13:21:07 -1206.414207* 0.0004 FIRE: 12 13:21:07 -1206.414207* 0.0002 FIRE: 13 13:21:07 -1206.414207* 0.0002 FIRE: 14 13:21:07 -1206.414207* 0.0001 FIRE: 15 13:21:07 -1206.414207* 0.0001 FIRE: 16 13:21:07 -1206.414207* 0.0001 FIRE: 17 13:21:07 -1206.414207* 0.0001 FIRE: 18 13:21:07 -1206.414207* 0.0000 FIRE: 19 13:21:07 -1206.414207* 0.0000 FIRE: 20 13:21:07 -1206.414207* 0.0001 Optimization terminated successfully. Current function value: 1.252138 Iterations: 371 Function evaluations: 719 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.2521375983051257 Vacancy Formation Energy (unrelaxed): 2.0842192301031446 Unrelaxed Cell Volume: 4542.0025814153105 Relaxed Cell Volume: 4534.674972797838 Relaxation Volume: 7.327608617472833 Relaxed Cell Vector: [14.852636415700278, -7.4263182560745005, 12.862760422999415, 3.3408982581113775e-07, 6.583921220422687e-07, 23.736042458571013] Unrelaxed Cell Vector: [14.754034442477867, -7.377017221238933, 12.777368635496408, 0.0, 0.0, 24.093237354346165] Relaxed Cell: [[ 1.48526364e+01 0.00000000e+00 0.00000000e+00] [-7.42631826e+00 1.28627604e+01 0.00000000e+00] [ 3.34089826e-07 6.58392122e-07 2.37360425e+01]] Unrelaxed Cell: [[14.75403444 0. 0. ] [-7.37701722 12.77736864 0. ] [ 0. 0. 24.09323735]] Supercell Size: 6 Unrelaxed Cell: [[17.70484133 0. 0. ] [-8.85242067 15.33284236 0. ] [ 0. 0. 28.91188483]] Unrelaxed Cell Vector: [17.704841330973437, -8.852420665486719, 15.332842362595692, 0.0, 0.0, 28.911884825215395] Unrelaxed Cell Energy: -2095.2283566620154 Energy of Unrelaxed Cell With Vacancy: -2095.2283566620154 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:16 -2088.294072* 0.6272 FIRE: 1 13:21:16 -2088.348221* 0.5738 FIRE: 2 13:21:16 -2088.436876* 0.4715 FIRE: 3 13:21:16 -2088.528898* 0.3295 FIRE: 4 13:21:16 -2088.594501* 0.1697 FIRE: 5 13:21:16 -2088.618394* 0.1239 FIRE: 6 13:21:16 -2088.619594* 0.1213 FIRE: 7 13:21:16 -2088.621869* 0.1163 FIRE: 8 13:21:16 -2088.624985* 0.1089 FIRE: 9 13:21:16 -2088.628634* 0.0994 FIRE: 10 13:21:16 -2088.632473* 0.0880 FIRE: 11 13:21:16 -2088.636180* 0.0751 FIRE: 12 13:21:16 -2088.639497* 0.0611 FIRE: 13 13:21:16 -2088.642532* 0.0451 FIRE: 14 13:21:16 -2088.645093* 0.0475 FIRE: 15 13:21:16 -2088.647170* 0.0518 FIRE: 16 13:21:16 -2088.648937* 0.0509 FIRE: 17 13:21:16 -2088.650576* 0.0434 FIRE: 18 13:21:16 -2088.652018* 0.0283 FIRE: 19 13:21:16 -2088.652799* 0.0274 FIRE: 20 13:21:16 -2088.652868* 0.0268 FIRE: 21 13:21:16 -2088.653000* 0.0257 FIRE: 22 13:21:16 -2088.653183* 0.0241 FIRE: 23 13:21:16 -2088.653401* 0.0220 FIRE: 24 13:21:16 -2088.653635* 0.0195 FIRE: 25 13:21:16 -2088.653867* 0.0166 FIRE: 26 13:21:16 -2088.654080* 0.0135 FIRE: 27 13:21:16 -2088.654278* 0.0099 FIRE: 28 13:21:16 -2088.654440* 0.0091 FIRE: 29 13:21:16 -2088.654553* 0.0103 FIRE: 30 13:21:16 -2088.654620* 0.0103 FIRE: 31 13:21:16 -2088.654658* 0.0089 FIRE: 32 13:21:16 -2088.654691* 0.0091 FIRE: 33 13:21:16 -2088.654732* 0.0088 FIRE: 34 13:21:16 -2088.654780* 0.0078 FIRE: 35 13:21:16 -2088.654824* 0.0088 FIRE: 36 13:21:16 -2088.654870* 0.0120 FIRE: 37 13:21:16 -2088.654944* 0.0130 FIRE: 38 13:21:16 -2088.655061* 0.0107 FIRE: 39 13:21:16 -2088.655167* 0.0048 FIRE: 40 13:21:16 -2088.655156* 0.0046 FIRE: 41 13:21:16 -2088.655166* 0.0042 FIRE: 42 13:21:16 -2088.655184* 0.0035 FIRE: 43 13:21:16 -2088.655203* 0.0026 FIRE: 44 13:21:16 -2088.655221* 0.0015 FIRE: 45 13:21:16 -2088.655232* 0.0013 FIRE: 46 13:21:16 -2088.655238* 0.0016 FIRE: 47 13:21:16 -2088.655240* 0.0022 FIRE: 48 13:21:16 -2088.655240* 0.0022 FIRE: 49 13:21:16 -2088.655241* 0.0021 FIRE: 50 13:21:16 -2088.655242* 0.0019 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.907412 Iterations: 214 Function evaluations: 446 Current VFE: 0.9074118462640399 Energy of Supercell: -2095.2283566620154 Unrelaxed Cell Volume: 7848.580460685664 Current Relaxed Cell Volume: 7839.776070896389 Current Relaxation Volume: 8.804389789274865 Current Cell: [[ 1.78257723e+01 0.00000000e+00 0.00000000e+00] [-8.91288610e+00 1.54375715e+01 0.00000000e+00] [ 1.26586282e-04 -4.40773784e-05 2.84889420e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:28 -2089.470879* 0.0541 FIRE: 1 13:21:28 -2089.471139* 0.0476 FIRE: 2 13:21:28 -2089.471546* 0.0358 FIRE: 3 13:21:28 -2089.471933* 0.0214 FIRE: 4 13:21:28 -2089.472169* 0.0129 FIRE: 5 13:21:28 -2089.472239* 0.0194 FIRE: 6 13:21:28 -2089.472251* 0.0188 FIRE: 7 13:21:28 -2089.472272* 0.0175 FIRE: 8 13:21:28 -2089.472301* 0.0158 FIRE: 9 13:21:28 -2089.472334* 0.0136 FIRE: 10 13:21:28 -2089.472367* 0.0112 FIRE: 11 13:21:28 -2089.472398* 0.0088 FIRE: 12 13:21:28 -2089.472425* 0.0068 FIRE: 13 13:21:28 -2089.472448* 0.0062 FIRE: 14 13:21:28 -2089.472466* 0.0064 FIRE: 15 13:21:28 -2089.472482* 0.0074 FIRE: 16 13:21:28 -2089.472500* 0.0080 FIRE: 17 13:21:28 -2089.472521* 0.0075 FIRE: 18 13:21:28 -2089.472544* 0.0065 FIRE: 19 13:21:28 -2089.472563* 0.0043 FIRE: 20 13:21:28 -2089.472568* 0.0023 FIRE: 21 13:21:29 -2089.472569* 0.0023 FIRE: 22 13:21:29 -2089.472570* 0.0022 FIRE: 23 13:21:29 -2089.472571* 0.0020 FIRE: 24 13:21:29 -2089.472573* 0.0018 FIRE: 25 13:21:29 -2089.472575* 0.0020 FIRE: 26 13:21:29 -2089.472576* 0.0021 FIRE: 27 13:21:29 -2089.472578* 0.0023 FIRE: 28 13:21:29 -2089.472579* 0.0023 FIRE: 29 13:21:29 -2089.472581* 0.0023 FIRE: 30 13:21:29 -2089.472582* 0.0020 FIRE: 31 13:21:29 -2089.472584* 0.0016 FIRE: 32 13:21:29 -2089.472585* 0.0009 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.905702 Iterations: 212 Function evaluations: 443 Current VFE: 0.9057024518997423 Energy of Supercell: -2095.2283566620154 Unrelaxed Cell Volume: 7848.580460685664 Current Relaxed Cell Volume: 7839.760036363826 Current Relaxation Volume: 8.82042432183789 Current Cell: [[ 1.78260293e+01 0.00000000e+00 0.00000000e+00] [-8.91301489e+00 1.54377940e+01 0.00000000e+00] [ 1.25280416e-04 -4.52793786e-05 2.84880625e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:41 -2089.472589* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.905702 Iterations: 267 Function evaluations: 516 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:51 -2089.472589* 0.0010 FIRE: 1 13:21:51 -2089.472589* 0.0009 FIRE: 2 13:21:51 -2089.472589* 0.0007 FIRE: 3 13:21:51 -2089.472590* 0.0005 FIRE: 4 13:21:51 -2089.472590* 0.0005 FIRE: 5 13:21:51 -2089.472590* 0.0005 FIRE: 6 13:21:51 -2089.472591* 0.0005 FIRE: 7 13:21:51 -2089.472591* 0.0005 FIRE: 8 13:21:51 -2089.472592* 0.0004 FIRE: 9 13:21:51 -2089.472592* 0.0004 FIRE: 10 13:21:51 -2089.472593* 0.0006 FIRE: 11 13:21:51 -2089.472593* 0.0005 FIRE: 12 13:21:51 -2089.472593* 0.0002 FIRE: 13 13:21:51 -2089.472593* 0.0003 FIRE: 14 13:21:51 -2089.472593* 0.0003 FIRE: 15 13:21:51 -2089.472593* 0.0002 FIRE: 16 13:21:51 -2089.472593* 0.0001 FIRE: 17 13:21:51 -2089.472593* 0.0001 FIRE: 18 13:21:51 -2089.472593* 0.0001 FIRE: 19 13:21:51 -2089.472593* 0.0002 FIRE: 20 13:21:51 -2089.472593* 0.0002 Optimization terminated successfully. Current function value: 0.905698 Iterations: 342 Function evaluations: 661 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.9056977065451974 Vacancy Formation Energy (unrelaxed): 2.084219230105191 Unrelaxed Cell Volume: 7848.580460685664 Relaxed Cell Volume: 7839.760036363826 Relaxation Volume: 8.82042432183789 Relaxed Cell Vector: [17.82603370373171, -8.91301589011783, 15.437797766711475, -4.5277704640102826e-07, 1.5896791185201765e-06, 28.48804866570965] Unrelaxed Cell Vector: [17.704841330973437, -8.852420665486719, 15.332842362595692, 0.0, 0.0, 28.911884825215395] Relaxed Cell: [[ 1.78260337e+01 0.00000000e+00 0.00000000e+00] [-8.91301589e+00 1.54377978e+01 0.00000000e+00] [-4.52777046e-07 1.58967912e-06 2.84880487e+01]] Unrelaxed Cell: [[17.70484133 0. 0. ] [-8.85242067 15.33284236 0. ] [ 0. 0. 28.91188483]] Supercell Size: 7 Unrelaxed Cell: [[ 20.65564822 0. 0. ] [-10.32782411 17.88831609 0. ] [ 0. 0. 33.7305323 ]] Unrelaxed Cell Vector: [20.65564821946901, -10.327824109734506, 17.88831608969497, 0.0, 0.0, 33.73053229608463] Unrelaxed Cell Energy: -3327.1450293289445 Energy of Unrelaxed Cell With Vacancy: -3327.1450293289445 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:01 -3320.210744* 0.6272 FIRE: 1 13:22:01 -3320.264893* 0.5738 FIRE: 2 13:22:01 -3320.353547* 0.4715 FIRE: 3 13:22:01 -3320.445570* 0.3295 FIRE: 4 13:22:01 -3320.511192* 0.1698 FIRE: 5 13:22:01 -3320.535158* 0.1223 FIRE: 6 13:22:01 -3320.536364* 0.1197 FIRE: 7 13:22:01 -3320.538652* 0.1146 FIRE: 8 13:22:01 -3320.541787* 0.1072 FIRE: 9 13:22:01 -3320.545456* 0.0976 FIRE: 10 13:22:01 -3320.549317* 0.0862 FIRE: 11 13:22:01 -3320.553042* 0.0734 FIRE: 12 13:22:01 -3320.556370* 0.0597 FIRE: 13 13:22:01 -3320.559404* 0.0441 FIRE: 14 13:22:01 -3320.561944* 0.0475 FIRE: 15 13:22:01 -3320.563978* 0.0517 FIRE: 16 13:22:01 -3320.565695* 0.0507 FIRE: 17 13:22:01 -3320.567318* 0.0430 FIRE: 18 13:22:01 -3320.568855* 0.0291 FIRE: 19 13:22:01 -3320.569937* 0.0236 FIRE: 20 13:22:01 -3320.570019* 0.0216 FIRE: 21 13:22:01 -3320.570111* 0.0211 FIRE: 22 13:22:01 -3320.570287* 0.0202 FIRE: 23 13:22:01 -3320.570529* 0.0189 FIRE: 24 13:22:01 -3320.570817* 0.0174 FIRE: 25 13:22:01 -3320.571124* 0.0161 FIRE: 26 13:22:01 -3320.571428* 0.0149 FIRE: 27 13:22:01 -3320.571710* 0.0134 FIRE: 28 13:22:01 -3320.571976* 0.0120 FIRE: 29 13:22:01 -3320.572206* 0.0105 FIRE: 30 13:22:01 -3320.572378* 0.0083 FIRE: 31 13:22:01 -3320.572474* 0.0050 FIRE: 32 13:22:01 -3320.572488* 0.0049 FIRE: 33 13:22:01 -3320.572493* 0.0048 FIRE: 34 13:22:01 -3320.572502* 0.0047 FIRE: 35 13:22:01 -3320.572515* 0.0044 FIRE: 36 13:22:01 -3320.572532* 0.0041 FIRE: 37 13:22:01 -3320.572550* 0.0037 FIRE: 38 13:22:01 -3320.572570* 0.0035 FIRE: 39 13:22:01 -3320.572591* 0.0033 FIRE: 40 13:22:01 -3320.572613* 0.0030 FIRE: 41 13:22:01 -3320.572636* 0.0026 FIRE: 42 13:22:01 -3320.572659* 0.0022 FIRE: 43 13:22:01 -3320.572679* 0.0019 FIRE: 44 13:22:01 -3320.572697* 0.0022 FIRE: 45 13:22:01 -3320.572712* 0.0025 FIRE: 46 13:22:01 -3320.572728* 0.0026 FIRE: 47 13:22:01 -3320.572747* 0.0024 FIRE: 48 13:22:01 -3320.572770* 0.0020 FIRE: 49 13:22:01 -3320.572798* 0.0025 FIRE: 50 13:22:01 -3320.572831* 0.0027 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.425648 Iterations: 215 Function evaluations: 446 Current VFE: 0.42564762696656544 Energy of Supercell: -3327.1450293289445 Unrelaxed Cell Volume: 12463.255083403603 Current Relaxed Cell Volume: 12452.359068460519 Current Relaxation Volume: 10.896014943084083 Current Cell: [[ 2.07985446e+01 0.00000000e+00 0.00000000e+00] [-1.03992722e+01 1.80120682e+01 0.00000000e+00] [-4.08800456e-05 1.27261312e-04 3.32395477e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:10 -3321.869316* 0.0524 FIRE: 1 13:22:10 -3321.869584* 0.0460 FIRE: 2 13:22:10 -3321.870004* 0.0342 FIRE: 3 13:22:10 -3321.870407* 0.0210 FIRE: 4 13:22:10 -3321.870659* 0.0128 FIRE: 5 13:22:10 -3321.870746* 0.0202 FIRE: 6 13:22:10 -3321.870758* 0.0196 FIRE: 7 13:22:10 -3321.870782* 0.0183 FIRE: 8 13:22:10 -3321.870813* 0.0165 FIRE: 9 13:22:10 -3321.870849* 0.0143 FIRE: 10 13:22:10 -3321.870887* 0.0119 FIRE: 11 13:22:10 -3321.870923* 0.0094 FIRE: 12 13:22:10 -3321.870954* 0.0074 FIRE: 13 13:22:10 -3321.870982* 0.0069 FIRE: 14 13:22:10 -3321.871008* 0.0070 FIRE: 15 13:22:10 -3321.871033* 0.0076 FIRE: 16 13:22:10 -3321.871060* 0.0081 FIRE: 17 13:22:10 -3321.871093* 0.0084 FIRE: 18 13:22:10 -3321.871131* 0.0074 FIRE: 19 13:22:10 -3321.871164* 0.0050 FIRE: 20 13:22:10 -3321.871185* 0.0027 FIRE: 21 13:22:10 -3321.871193* 0.0057 FIRE: 22 13:22:10 -3321.871194* 0.0054 FIRE: 23 13:22:10 -3321.871198* 0.0049 FIRE: 24 13:22:10 -3321.871202* 0.0041 FIRE: 25 13:22:10 -3321.871207* 0.0031 FIRE: 26 13:22:10 -3321.871211* 0.0021 FIRE: 27 13:22:10 -3321.871215* 0.0024 FIRE: 28 13:22:10 -3321.871218* 0.0030 FIRE: 29 13:22:10 -3321.871222* 0.0034 FIRE: 30 13:22:10 -3321.871225* 0.0035 FIRE: 31 13:22:10 -3321.871229* 0.0033 FIRE: 32 13:22:10 -3321.871234* 0.0026 FIRE: 33 13:22:10 -3321.871239* 0.0014 FIRE: 34 13:22:10 -3321.871244* 0.0010 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.423717 Iterations: 207 Function evaluations: 421 Current VFE: 0.4237171348231641 Energy of Supercell: -3327.1450293289445 Unrelaxed Cell Volume: 12463.255083403603 Current Relaxed Cell Volume: 12452.354501816528 Current Relaxation Volume: 10.900581587075067 Current Cell: [[ 2.07987477e+01 0.00000000e+00 0.00000000e+00] [-1.03993743e+01 1.80122436e+01 0.00000000e+00] [-4.18523259e-05 1.26236429e-04 3.32388874e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:24 -3321.871247* 0.0010 FIRE: 1 13:22:24 -3321.871247* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.423717 Iterations: 286 Function evaluations: 542 Current VFE: 0.423716648655045 Energy of Supercell: -3327.1450293289445 Unrelaxed Cell Volume: 12463.255083403603 Current Relaxed Cell Volume: 12452.354541839519 Current Relaxation Volume: 10.900541564084051 Current Cell: [[ 2.07987478e+01 0.00000000e+00 0.00000000e+00] [-1.03993745e+01 1.80122436e+01 0.00000000e+00] [-9.63608463e-07 8.49915707e-07 3.32388874e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:45 -3321.871247* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.423717 Iterations: 169 Function evaluations: 357 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:57 -3321.871247* 0.0009 FIRE: 1 13:22:57 -3321.871247* 0.0009 FIRE: 2 13:22:57 -3321.871248* 0.0007 FIRE: 3 13:22:57 -3321.871249* 0.0007 FIRE: 4 13:22:57 -3321.871251* 0.0006 FIRE: 5 13:22:57 -3321.871252* 0.0006 FIRE: 6 13:22:57 -3321.871254* 0.0005 FIRE: 7 13:22:57 -3321.871256* 0.0005 FIRE: 8 13:22:57 -3321.871258* 0.0005 FIRE: 9 13:22:57 -3321.871260* 0.0006 FIRE: 10 13:22:57 -3321.871263* 0.0006 FIRE: 11 13:22:57 -3321.871265* 0.0006 FIRE: 12 13:22:57 -3321.871268* 0.0005 FIRE: 13 13:22:57 -3321.871270* 0.0001 FIRE: 14 13:22:57 -3321.871270* 0.0003 FIRE: 15 13:22:57 -3321.871270* 0.0003 FIRE: 16 13:22:57 -3321.871270* 0.0003 FIRE: 17 13:22:57 -3321.871270* 0.0002 FIRE: 18 13:22:57 -3321.871270* 0.0002 FIRE: 19 13:22:57 -3321.871270* 0.0002 FIRE: 20 13:22:57 -3321.871271* 0.0002 Optimization terminated successfully. Current function value: 0.423693 Iterations: 220 Function evaluations: 492 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.4236931666318924 Vacancy Formation Energy (unrelaxed): 2.0842192301038267 Unrelaxed Cell Volume: 12463.255083403603 Relaxed Cell Volume: 12452.354541839519 Relaxation Volume: 10.900541564084051 Relaxed Cell Vector: [20.798753668363602, -10.399377201904763, 18.01224862330355, -9.626195207815617e-07, 8.736906036774579e-07, 33.23886339889462] Unrelaxed Cell Vector: [20.65564821946901, -10.327824109734506, 17.88831608969497, 0.0, 0.0, 33.73053229608463] Relaxed Cell: [[ 2.07987537e+01 0.00000000e+00 0.00000000e+00] [-1.03993772e+01 1.80122486e+01 0.00000000e+00] [-9.62619521e-07 8.73690604e-07 3.32388634e+01]] Unrelaxed Cell: [[ 20.65564822 0. 0. ] [-10.32782411 17.88831609 0. ] [ 0. 0. 33.7305323 ]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.0842192301031446, 2.084219230105191, 2.0842192301038267] Formation Energy By Size: [1.2521375983051257, 0.9056977065451974, 0.4236931666318924] Relaxation Volume By Size: [7.327608617472833, 8.82042432183789, 10.900541564084051] [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: [2.08421923 2.08421923] Fitting Results: (array([ 2.08421923e+00, -6.07284155e-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: [1.2521376 0.90569771] Fitting Results: (array([ 0.42981873, 102.78985799]), 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: [7.32760862 8.82042432] Fitting Results: (array([ 10.87099534, -442.92334086]), 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: [2.08421923 2.08421923] Fitting Results: (array([2.08421923e+00, 7.95772984e-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: [0.90569771 0.42369317] Fitting Results: (array([ -0.39609408, 281.1870264 ]), 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: [ 8.82042432 10.90054156] Fitting Results: (array([ 14.43837876, -1213.4781594 ]), 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: [2.08421923 2.08421923 2.08421923] Fitting Results: (array([ 2.08421923e+00, -1.99815862e-10]), array([1.63612798e-24]), 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: [1.2521376 0.90569771 0.42369317] Fitting Results: (array([5.95640241e-02, 1.54572132e+02]), array([0.02645773]), 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: [ 7.32760862 8.82042432 10.90054156] Fitting Results: (array([ 12.47024467, -666.58765903]), array([0.49360986]), 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: [2.08421923 2.08421923 2.08421923] Fitting Results: (array([ 2.08421923e+00, 8.31988695e-09, -3.63196113e-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: [1.2521376 0.90569771 0.42369317] Fitting Results: (array([-1.26197042e+00, 1.23798038e+03, -4.61858440e+03]), 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: [ 7.32760862 8.82042432 10.90054156] Fitting Results: (array([ 1.81783775e+01, -5.34617677e+03, 1.99491533e+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: [2.08421923 2.08421923 2.08421923] Fitting Results: (array([ 2.08421923e+00, 4.22811532e-09, -8.51424810e-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: [1.2521376 0.90569771 0.42369317] Fitting Results: (array([-1.02437670e+00, 7.17650127e+02, -1.08271460e+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: [ 7.32760862 8.82042432 10.90054156] Fitting Results: (array([ 1.71521337e+01, -3.09870284e+03, 4.67659302e+04]), 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: [2.08421923 2.08421923 2.08421923] Fitting Results: (array([ 2.08421923e+00, 2.87762367e-09, -2.75910294e-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: [1.2521376 0.90569771 0.42369317] Fitting Results: (array([-8.69667945e-01, 5.45914816e+02, -3.50861403e+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: [ 7.32760862 8.82042432 10.90054156] Fitting Results: (array([ 1.64838968e+01, -2.35692273e+03, 1.51548339e+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: [[2.084219230108003, 2.084219230101507], [2.08421923010509], [2.084219230094697], [2.084219230096566], [2.084219230097783]] Formation Energy Fits By Size: [[0.4298187343474943, -0.39609408235451593], [0.05956402410753148], [-1.261970422445332], [-1.0243766985889404], [-0.8696679451423632]] Relaxation Volume Fits By Size: [[10.870995344317365, 14.438378763494846], [12.470244668788093], [18.17837750940671], [17.15213370516298], [16.483896779078254]] [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" 2.084219230101507 "source-unit" "eV" "source-std-uncert-value" 2.348202315261104e-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" 2.950806888495573 "source-unit" "angstrom" } "host-b" { "source-value" 2.950806888495573 "source-unit" "angstrom" } "host-c" { "source-value" 4.818647470869233 "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" 4.850065640421363 "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" 2.950806888495573 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.950806888495573 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.818647470869233 "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" -0.39609408235451593 "source-unit" "eV" "source-std-uncert-value" 0.865876340409225 } "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" 2.950806888495573 "source-unit" "angstrom" } "host-b" { "source-value" 2.950806888495573 "source-unit" "angstrom" } "host-c" { "source-value" 4.818647470869233 "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" 4.850065640421363 "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" 2.950806888495573 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.950806888495573 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.818647470869233 "source-unit" 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