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 Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 [2.945337379079483, 4.687408042153411] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.7266869 0. 0. ] [-7.36334345 12.75368496 0. ] [ 0. 0. 23.43704021]] Unrelaxed Cell Vector: [14.726686895397414, -7.363343447698707, 12.753684964993546, 0.0, 0.0, 23.437040210767055] Unrelaxed Cell Energy: -1218.173181536364 Energy of Unrelaxed Cell With Vacancy: -1218.173181536364 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:18:51 -1211.403629* 0.4119 FIRE: 1 13:18:52 -1211.414945* 0.3865 FIRE: 2 13:18:52 -1211.434725* 0.3376 FIRE: 3 13:18:52 -1211.458086* 0.2687 FIRE: 4 13:18:52 -1211.479516* 0.1850 FIRE: 5 13:18:52 -1211.494444* 0.0930 FIRE: 6 13:18:52 -1211.500719* 0.0539 FIRE: 7 13:18:52 -1211.499725* 0.0785 FIRE: 8 13:18:52 -1211.499989* 0.0769 FIRE: 9 13:18:52 -1211.500498* 0.0737 FIRE: 10 13:18:52 -1211.501210* 0.0690 FIRE: 11 13:18:52 -1211.502071* 0.0629 FIRE: 12 13:18:52 -1211.503012* 0.0555 FIRE: 13 13:18:52 -1211.503964* 0.0469 FIRE: 14 13:18:52 -1211.504855* 0.0374 FIRE: 15 13:18:52 -1211.505694* 0.0261 FIRE: 16 13:18:52 -1211.506371* 0.0170 FIRE: 17 13:18:52 -1211.506769* 0.0141 FIRE: 18 13:18:52 -1211.506834* 0.0174 FIRE: 19 13:18:52 -1211.506844* 0.0172 FIRE: 20 13:18:52 -1211.506862* 0.0168 FIRE: 21 13:18:52 -1211.506889* 0.0162 FIRE: 22 13:18:52 -1211.506923* 0.0154 FIRE: 23 13:18:52 -1211.506962* 0.0144 FIRE: 24 13:18:52 -1211.507007* 0.0132 FIRE: 25 13:18:52 -1211.507054* 0.0120 FIRE: 26 13:18:52 -1211.507108* 0.0107 FIRE: 27 13:18:52 -1211.507167* 0.0092 FIRE: 28 13:18:52 -1211.507228* 0.0075 FIRE: 29 13:18:52 -1211.507289* 0.0059 FIRE: 30 13:18:52 -1211.507346* 0.0057 FIRE: 31 13:18:52 -1211.507396* 0.0053 FIRE: 32 13:18:52 -1211.507442* 0.0059 FIRE: 33 13:18:52 -1211.507487* 0.0061 FIRE: 34 13:18:52 -1211.507537* 0.0062 FIRE: 35 13:18:52 -1211.507595* 0.0056 FIRE: 36 13:18:52 -1211.507655* 0.0043 FIRE: 37 13:18:52 -1211.507699* 0.0031 FIRE: 38 13:18:52 -1211.507707* 0.0031 FIRE: 39 13:18:52 -1211.507708* 0.0030 FIRE: 40 13:18:52 -1211.507709* 0.0028 FIRE: 41 13:18:52 -1211.507711* 0.0025 FIRE: 42 13:18:52 -1211.507714* 0.0022 FIRE: 43 13:18:52 -1211.507716* 0.0017 FIRE: 44 13:18:52 -1211.507718* 0.0012 FIRE: 45 13:18:52 -1211.507720* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.791357 Iterations: 188 Function evaluations: 409 Current VFE: 1.7913565027049572 Energy of Supercell: -1218.173181536364 Unrelaxed Cell Volume: 4401.933765463873 Current Relaxed Cell Volume: 4397.663605624959 Current Relaxation Volume: 4.270159838913969 Current Cell: [[ 1.47214404e+01 0.00000000e+00 0.00000000e+00] [-7.36072010e+00 1.27491408e+01 0.00000000e+00] [ 6.55900794e-05 7.77828458e-05 2.34309978e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:07 -1211.509132* 0.0019 FIRE: 1 13:19:07 -1211.509133* 0.0018 FIRE: 2 13:19:07 -1211.509135* 0.0016 FIRE: 3 13:19:07 -1211.509137* 0.0013 FIRE: 4 13:19:07 -1211.509139* 0.0010 FIRE: 5 13:19:07 -1211.509141* 0.0007 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.791348 Iterations: 368 Function evaluations: 678 Current VFE: 1.7913482785361339 Energy of Supercell: -1218.173181536364 Unrelaxed Cell Volume: 4401.933765463873 Current Relaxed Cell Volume: 4397.655019613146 Current Relaxation Volume: 4.278745850727319 Current Cell: [[ 1.47214298e+01 0.00000000e+00 0.00000000e+00] [-7.36071424e+00 1.27491321e+01 0.00000000e+00] [-1.53962248e-07 -4.28454384e-07 2.34309848e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:01 -1211.509141* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.791348 Iterations: 169 Function evaluations: 358 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:45 -1211.509141* 0.0007 FIRE: 1 13:21:45 -1211.509141* 0.0007 FIRE: 2 13:21:45 -1211.509141* 0.0007 FIRE: 3 13:21:45 -1211.509142* 0.0006 FIRE: 4 13:21:45 -1211.509142* 0.0005 FIRE: 5 13:21:45 -1211.509143* 0.0004 FIRE: 6 13:21:45 -1211.509143* 0.0003 FIRE: 7 13:21:46 -1211.509144* 0.0002 FIRE: 8 13:21:46 -1211.509144* 0.0001 FIRE: 9 13:21:46 -1211.509144* 0.0001 FIRE: 10 13:21:46 -1211.509144* 0.0001 FIRE: 11 13:21:46 -1211.509144* 0.0001 FIRE: 12 13:21:46 -1211.509144* 0.0001 FIRE: 13 13:21:46 -1211.509144* 0.0001 FIRE: 14 13:21:47 -1211.509144* 0.0001 FIRE: 15 13:21:47 -1211.509144* 0.0001 FIRE: 16 13:21:47 -1211.509144* 0.0001 FIRE: 17 13:21:47 -1211.509144* 0.0001 FIRE: 18 13:21:47 -1211.509144* 0.0001 FIRE: 19 13:21:47 -1211.509144* 0.0001 FIRE: 20 13:21:47 -1211.509144* 0.0001 Optimization terminated successfully. Current function value: 1.791344 Iterations: 219 Function evaluations: 490 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.791344489620542 Vacancy Formation Energy (unrelaxed): 1.8968594305931674 Unrelaxed Cell Volume: 4401.933765463873 Relaxed Cell Volume: 4397.655019613146 Relaxation Volume: 4.278745850727319 Relaxed Cell Vector: [14.72142124354477, -7.3607105169610705, 12.74912475618477, -1.544829274692243e-07, -4.3895948153117725e-07, 23.430978140932343] Unrelaxed Cell Vector: [14.726686895397414, -7.363343447698707, 12.753684964993546, 0.0, 0.0, 23.437040210767055] Relaxed Cell: [[ 1.47214212e+01 0.00000000e+00 0.00000000e+00] [-7.36071052e+00 1.27491248e+01 0.00000000e+00] [-1.54482927e-07 -4.38959482e-07 2.34309781e+01]] Unrelaxed Cell: [[14.7266869 0. 0. ] [-7.36334345 12.75368496 0. ] [ 0. 0. 23.43704021]] Supercell Size: 6 Unrelaxed Cell: [[17.67202427 0. 0. ] [-8.83601214 15.30442196 0. ] [ 0. 0. 28.12444825]] Unrelaxed Cell Vector: [17.672024274476897, -8.836012137238448, 15.304421957992254, 0.0, 0.0, 28.124448252920466] Unrelaxed Cell Energy: -2105.003257694883 Energy of Unrelaxed Cell With Vacancy: -2105.003257694883 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:33 -2098.233706* 0.4119 FIRE: 1 13:22:33 -2098.245022* 0.3865 FIRE: 2 13:22:33 -2098.264803* 0.3376 FIRE: 3 13:22:33 -2098.288168* 0.2687 FIRE: 4 13:22:33 -2098.309606* 0.1850 FIRE: 5 13:22:33 -2098.324557* 0.0930 FIRE: 6 13:22:33 -2098.330897* 0.0539 FIRE: 7 13:22:33 -2098.330064* 0.0785 FIRE: 8 13:22:34 -2098.330341* 0.0768 FIRE: 9 13:22:34 -2098.330873* 0.0736 FIRE: 10 13:22:34 -2098.331619* 0.0689 FIRE: 11 13:22:34 -2098.332525* 0.0627 FIRE: 12 13:22:34 -2098.333521* 0.0552 FIRE: 13 13:22:34 -2098.334537* 0.0466 FIRE: 14 13:22:34 -2098.335500* 0.0370 FIRE: 15 13:22:34 -2098.336427* 0.0256 FIRE: 16 13:22:34 -2098.337208* 0.0196 FIRE: 17 13:22:34 -2098.337728* 0.0172 FIRE: 18 13:22:34 -2098.337923* 0.0173 FIRE: 19 13:22:34 -2098.337934* 0.0171 FIRE: 20 13:22:34 -2098.337955* 0.0167 FIRE: 21 13:22:34 -2098.337986* 0.0160 FIRE: 22 13:22:34 -2098.338025* 0.0153 FIRE: 23 13:22:34 -2098.338071* 0.0146 FIRE: 24 13:22:35 -2098.338123* 0.0138 FIRE: 25 13:22:35 -2098.338179* 0.0128 FIRE: 26 13:22:35 -2098.338244* 0.0116 FIRE: 27 13:22:35 -2098.338317* 0.0102 FIRE: 28 13:22:35 -2098.338395* 0.0086 FIRE: 29 13:22:35 -2098.338476* 0.0068 FIRE: 30 13:22:35 -2098.338558* 0.0051 FIRE: 31 13:22:36 -2098.338636* 0.0055 FIRE: 32 13:22:36 -2098.338711* 0.0060 FIRE: 33 13:22:36 -2098.338786* 0.0066 FIRE: 34 13:22:36 -2098.338864* 0.0064 FIRE: 35 13:22:36 -2098.338944* 0.0054 FIRE: 36 13:22:36 -2098.339017* 0.0036 FIRE: 37 13:22:36 -2098.339066* 0.0026 FIRE: 38 13:22:36 -2098.339074* 0.0035 FIRE: 39 13:22:36 -2098.339076* 0.0034 FIRE: 40 13:22:36 -2098.339080* 0.0032 FIRE: 41 13:22:36 -2098.339084* 0.0029 FIRE: 42 13:22:37 -2098.339090* 0.0025 FIRE: 43 13:22:37 -2098.339096* 0.0020 FIRE: 44 13:22:37 -2098.339103* 0.0015 FIRE: 45 13:22:37 -2098.339109* 0.0015 FIRE: 46 13:22:37 -2098.339116* 0.0016 FIRE: 47 13:22:37 -2098.339123* 0.0017 FIRE: 48 13:22:37 -2098.339129* 0.0016 FIRE: 49 13:22:37 -2098.339136* 0.0014 FIRE: 50 13:22:37 -2098.339141* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.790607 Iterations: 191 Function evaluations: 415 Current VFE: 1.7906068128800143 Energy of Supercell: -2105.003257694883 Unrelaxed Cell Volume: 7606.541546721579 Current Relaxed Cell Volume: 7602.277470989344 Current Relaxation Volume: 4.264075732235142 Current Cell: [[ 1.76683817e+01 0.00000000e+00 0.00000000e+00] [-8.83419061e+00 1.53012673e+01 0.00000000e+00] [ 4.60843631e-05 9.84548448e-05 2.81202736e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:14 -2098.339958* 0.0016 FIRE: 1 13:23:14 -2098.339959* 0.0015 FIRE: 2 13:23:14 -2098.339960* 0.0013 FIRE: 3 13:23:14 -2098.339962* 0.0010 FIRE: 4 13:23:15 -2098.339963* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.790602 Iterations: 399 Function evaluations: 716 Current VFE: 1.790601679367228 Energy of Supercell: -2105.003257694883 Unrelaxed Cell Volume: 7606.541546721579 Current Relaxed Cell Volume: 7602.272812804094 Current Relaxation Volume: 4.2687339174844965 Current Cell: [[ 1.76683790e+01 0.00000000e+00 0.00000000e+00] [-8.83418973e+00 1.53012653e+01 0.00000000e+00] [ 2.86768772e-07 -5.21611288e-07 2.81202643e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:24:24 -2098.339963* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.790602 Iterations: 142 Function evaluations: 321 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:24:44 -2098.339963* 0.0007 FIRE: 1 13:24:44 -2098.339964* 0.0007 FIRE: 2 13:24:45 -2098.339964* 0.0006 FIRE: 3 13:24:45 -2098.339965* 0.0005 FIRE: 4 13:24:45 -2098.339965* 0.0004 FIRE: 5 13:24:45 -2098.339966* 0.0004 FIRE: 6 13:24:45 -2098.339967* 0.0004 FIRE: 7 13:24:45 -2098.339968* 0.0003 FIRE: 8 13:24:45 -2098.339969* 0.0003 FIRE: 9 13:24:45 -2098.339970* 0.0002 FIRE: 10 13:24:45 -2098.339971* 0.0002 FIRE: 11 13:24:45 -2098.339972* 0.0002 FIRE: 12 13:24:45 -2098.339972* 0.0002 FIRE: 13 13:24:45 -2098.339972* 0.0002 FIRE: 14 13:24:45 -2098.339972* 0.0002 FIRE: 15 13:24:45 -2098.339972* 0.0002 FIRE: 16 13:24:45 -2098.339972* 0.0001 FIRE: 17 13:24:45 -2098.339972* 0.0001 FIRE: 18 13:24:45 -2098.339972* 0.0001 FIRE: 19 13:24:45 -2098.339972* 0.0001 FIRE: 20 13:24:45 -2098.339972* 0.0001 Optimization terminated successfully. Current function value: 1.790593 Iterations: 223 Function evaluations: 497 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.7905926376038224 Vacancy Formation Energy (unrelaxed): 1.896859430591121 Unrelaxed Cell Volume: 7606.541546721579 Relaxed Cell Volume: 7602.272812804094 Relaxation Volume: 4.2687339174844965 Relaxed Cell Vector: [17.66837493000529, -8.834187455858244, 15.301261667529545, 2.930908104694955e-07, -5.23992032805254e-07, 28.120250153146536] Unrelaxed Cell Vector: [17.672024274476897, -8.836012137238448, 15.304421957992254, 0.0, 0.0, 28.124448252920466] Relaxed Cell: [[ 1.76683749e+01 0.00000000e+00 0.00000000e+00] [-8.83418746e+00 1.53012617e+01 0.00000000e+00] [ 2.93090810e-07 -5.23992033e-07 2.81202502e+01]] Unrelaxed Cell: [[17.67202427 0. 0. ] [-8.83601214 15.30442196 0. ] [ 0. 0. 28.12444825]] Supercell Size: 7 Unrelaxed Cell: [[ 20.61736165 0. 0. ] [-10.30868083 17.85515895 0. ] [ 0. 0. 32.8118563 ]] Unrelaxed Cell Vector: [20.61736165355638, -10.30868082677819, 17.855158950990965, 0.0, 0.0, 32.81185629507388] Unrelaxed Cell Energy: -3342.667210135569 Energy of Unrelaxed Cell With Vacancy: -3342.667210135569 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:25:18 -3335.897658* 0.4119 FIRE: 1 13:25:18 -3335.908974* 0.3865 FIRE: 2 13:25:18 -3335.928755* 0.3376 FIRE: 3 13:25:18 -3335.952121* 0.2687 FIRE: 4 13:25:18 -3335.973559* 0.1850 FIRE: 5 13:25:19 -3335.988510* 0.0930 FIRE: 6 13:25:19 -3335.994851* 0.0540 FIRE: 7 13:25:19 -3335.994030* 0.0785 FIRE: 8 13:25:19 -3335.994308* 0.0768 FIRE: 9 13:25:19 -3335.994843* 0.0736 FIRE: 10 13:25:19 -3335.995595* 0.0689 FIRE: 11 13:25:19 -3335.996508* 0.0627 FIRE: 12 13:25:19 -3335.997515* 0.0552 FIRE: 13 13:25:19 -3335.998543* 0.0466 FIRE: 14 13:25:19 -3335.999523* 0.0370 FIRE: 15 13:25:19 -3336.000474* 0.0256 FIRE: 16 13:25:19 -3336.001289* 0.0199 FIRE: 17 13:25:19 -3336.001857* 0.0176 FIRE: 18 13:25:19 -3336.002118* 0.0172 FIRE: 19 13:25:20 -3336.002127* 0.0294 FIRE: 20 13:25:20 -3336.002149* 0.0291 FIRE: 21 13:25:20 -3336.002193* 0.0284 FIRE: 22 13:25:20 -3336.002255* 0.0274 FIRE: 23 13:25:20 -3336.002333* 0.0261 FIRE: 24 13:25:20 -3336.002424* 0.0245 FIRE: 25 13:25:20 -3336.002522* 0.0226 FIRE: 26 13:25:20 -3336.002625* 0.0205 FIRE: 27 13:25:20 -3336.002736* 0.0180 FIRE: 28 13:25:20 -3336.002852* 0.0149 FIRE: 29 13:25:20 -3336.002964* 0.0114 FIRE: 30 13:25:20 -3336.003063* 0.0075 FIRE: 31 13:25:21 -3336.003143* 0.0053 FIRE: 32 13:25:21 -3336.003203* 0.0070 FIRE: 33 13:25:21 -3336.003254* 0.0081 FIRE: 34 13:25:21 -3336.003311* 0.0095 FIRE: 35 13:25:21 -3336.003385* 0.0100 FIRE: 36 13:25:21 -3336.003476* 0.0100 FIRE: 37 13:25:21 -3336.003563* 0.0083 FIRE: 38 13:25:21 -3336.003609* 0.0052 FIRE: 39 13:25:21 -3336.003595* 0.0056 FIRE: 40 13:25:21 -3336.003599* 0.0053 FIRE: 41 13:25:21 -3336.003607* 0.0049 FIRE: 42 13:25:21 -3336.003618* 0.0042 FIRE: 43 13:25:22 -3336.003629* 0.0033 FIRE: 44 13:25:22 -3336.003641* 0.0024 FIRE: 45 13:25:22 -3336.003650* 0.0016 FIRE: 46 13:25:22 -3336.003658* 0.0016 FIRE: 47 13:25:22 -3336.003665* 0.0019 FIRE: 48 13:25:22 -3336.003671* 0.0022 FIRE: 49 13:25:22 -3336.003677* 0.0026 FIRE: 50 13:25:22 -3336.003684* 0.0025 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.790319 Iterations: 186 Function evaluations: 399 Current VFE: 1.790318617257526 Energy of Supercell: -3342.667210135569 Unrelaxed Cell Volume: 12078.906252432858 Current Relaxed Cell Volume: 12074.64333688892 Current Relaxation Volume: 4.262915543939016 Current Cell: [[ 2.06146860e+01 0.00000000e+00 0.00000000e+00] [-1.03073431e+01 1.78528421e+01 0.00000000e+00] [ 2.90921592e-06 1.17582541e-04 3.28087907e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:26:06 -3336.004199* 0.0025 FIRE: 1 13:26:06 -3336.004201* 0.0023 FIRE: 2 13:26:06 -3336.004204* 0.0017 FIRE: 3 13:26:06 -3336.004207* 0.0011 FIRE: 4 13:26:06 -3336.004210* 0.0006 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.790307 Iterations: 221 Function evaluations: 458 Current VFE: 1.790307021096396 Energy of Supercell: -3342.667210135569 Unrelaxed Cell Volume: 12078.906252432858 Current Relaxed Cell Volume: 12074.63928308898 Current Relaxation Volume: 4.2669693438783725 Current Cell: [[ 2.06146850e+01 0.00000000e+00 0.00000000e+00] [-1.03073427e+01 1.78528408e+01 0.00000000e+00] [ 1.51511712e-06 9.10732018e-07 3.28087837e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:26:49 -3336.004210* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.790307 Iterations: 155 Function evaluations: 339 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:19 -3336.004210* 0.0006 FIRE: 1 13:27:19 -3336.004211* 0.0005 FIRE: 2 13:27:19 -3336.004211* 0.0005 FIRE: 3 13:27:19 -3336.004212* 0.0005 FIRE: 4 13:27:19 -3336.004213* 0.0005 FIRE: 5 13:27:19 -3336.004215* 0.0004 FIRE: 6 13:27:19 -3336.004216* 0.0004 FIRE: 7 13:27:19 -3336.004218* 0.0004 FIRE: 8 13:27:19 -3336.004219* 0.0003 FIRE: 9 13:27:19 -3336.004221* 0.0003 FIRE: 10 13:27:19 -3336.004222* 0.0002 FIRE: 11 13:27:19 -3336.004224* 0.0002 FIRE: 12 13:27:19 -3336.004225* 0.0002 FIRE: 13 13:27:19 -3336.004226* 0.0002 FIRE: 14 13:27:19 -3336.004226* 0.0002 FIRE: 15 13:27:19 -3336.004226* 0.0002 FIRE: 16 13:27:19 -3336.004226* 0.0002 FIRE: 17 13:27:19 -3336.004226* 0.0001 FIRE: 18 13:27:19 -3336.004226* 0.0001 FIRE: 19 13:27:19 -3336.004226* 0.0001 FIRE: 20 13:27:20 -3336.004226* 0.0001 Optimization terminated successfully. Current function value: 1.790291 Iterations: 214 Function evaluations: 490 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.7902909282183828 Vacancy Formation Energy (unrelaxed): 1.8968594305920305 Unrelaxed Cell Volume: 12078.906252432858 Relaxed Cell Volume: 12074.63928308898 Relaxation Volume: 4.2669693438783725 Relaxed Cell Vector: [20.614682524196727, -10.307341871378949, 17.852838476021454, 1.544966025602683e-06, 9.361105997015389e-07, 32.808778626857276] Unrelaxed Cell Vector: [20.61736165355638, -10.30868082677819, 17.855158950990965, 0.0, 0.0, 32.81185629507388] Relaxed Cell: [[ 2.06146825e+01 0.00000000e+00 0.00000000e+00] [-1.03073419e+01 1.78528385e+01 0.00000000e+00] [ 1.54496603e-06 9.36110600e-07 3.28087786e+01]] Unrelaxed Cell: [[ 20.61736165 0. 0. ] [-10.30868083 17.85515895 0. ] [ 0. 0. 32.8118563 ]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8968594305931674, 1.896859430591121, 1.8968594305920305] Formation Energy By Size: [1.791344489620542, 1.7905926376038224, 1.7902909282183828] Relaxation Volume By Size: [4.278745850727319, 4.2687339174844965, 4.2669693438783725] [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: [1.89685943 1.89685943] Fitting Results: (array([1.89685943e+00, 6.07097818e-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: [1.79134449 1.79059264] Fitting Results: (array([1.78955987, 0.22307697]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.27874585 4.26873392] Fitting Results: (array([4.25498126, 2.9705736 ]), 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: [1.89685943 1.89685943] Fitting Results: (array([ 1.89685943e+00, -5.30698510e-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: [1.79059264 1.79029093] Fitting Results: (array([1.78977778, 0.17600823]), 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: [4.26873392 4.26696934] Fitting Results: (array([4.26396818, 1.02939944]), 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: [1.89685943 1.89685943 1.89685943] Fitting Results: (array([1.89685943e+00, 2.76802099e-10]), array([1.07580283e-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: [1.79134449 1.79059264 1.79029093] Fitting Results: (array([1.78965756, 0.20941461]), array([1.84179785e-09]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [4.27874585 4.26873392 4.26696934] Fitting Results: (array([4.25901008, 2.40712064]), array([3.13260577e-06]), 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: [1.89685943 1.89685943 1.89685943] Fitting Results: (array([ 1.89685943e+00, -6.63167230e-09, 2.94509222e-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: [1.79134449 1.79059264 1.79029093] Fitting Results: (array([ 1.79000624, -0.07643446, 1.21857857]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [4.27874585 4.26873392 4.26696934] Fitting Results: (array([ 4.27338995, -9.38165445, 50.25571174]), 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: [1.89685943 1.89685943 1.89685943] Fitting Results: (array([ 1.89685943e+00, -3.31372798e-09, 6.90405125e-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: [1.79134449 1.79059264 1.79029093] Fitting Results: (array([1.78994355, 0.06085074, 2.85666061]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [4.27874585 4.26873392 4.26696934] Fitting Results: (array([ 4.27080464, -3.71984012, 117.81227347]), 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: [1.89685943 1.89685943 1.89685943] Fitting Results: (array([ 1.89685943e+00, -2.21863847e-09, 2.23730715e-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: [1.79134449 1.79059264 1.79029093] Fitting Results: (array([1.78990273, 0.1061618 , 9.25721285]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [4.27874585 4.26873392 4.26696934] Fitting Results: (array([ 4.26912123, -1.85115493, 381.77909146]), 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: [[1.8968594305883106, 1.8968594305935778], [1.896859430590672], [1.8968594305990982], [1.8968594305975834], [1.8968594305965978]] Formation Energy Fits By Size: [[1.7895598738445926, 1.7897777846966902], [1.7896575627504556], [1.7900062396222771], [1.7899435523146439], [1.789902733579775]] Relaxation Volume Fits By Size: [[4.25498126193117, 4.263968179319927], [4.2590100751744515], [4.273389947550072], [4.270804644204242], [4.269121228281369]] [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" 1.8968594305935778 "source-unit" "eV" "source-std-uncert-value" 1.609287801329723e-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" 2.945337379079483 "source-unit" "angstrom" } "host-b" { "source-value" 2.945337379079483 "source-unit" "angstrom" } "host-c" { "source-value" 4.687408042153411 "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" 4.872692726145388 "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" 2.945337379079483 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.945337379079483 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.687408042153411 "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" 1.7897777846966902 "source-unit" "eV" "source-std-uncert-value" 0.0002290210334175771 } "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" 2.945337379079483 "source-unit" "angstrom" } "host-b" { "source-value" 2.945337379079483 "source-unit" "angstrom" } "host-c" { "source-value" 4.687408042153411 "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" 4.872692726145388 "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" 2.945337379079483 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.945337379079483 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.687408042153411 "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" 4.263968179319927 "source-unit" "angstrom^3" "source-std-uncert-value" 0.010613826865130559 } "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" 2.945337379079483 "source-unit" "angstrom" } "host-b" { "source-value" 2.945337379079483 "source-unit" "angstrom" } "host-c" { "source-value" 4.687408042153411 "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" ] } } ]