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: Cu fcc Sim_LAMMPS_Polymorphic_Zhou_2004_CuTa__SM_453737875254_000 [3.614959999918938] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.45984 0. 0. ] [ 0. 14.45984 0. ] [ 0. 0. 14.45984]] Unrelaxed Cell Vector: [14.459839999675753, 0.0, 14.459839999675753, 0.0, 0.0, 14.459839999675753] Unrelaxed Cell Energy: -906.2387079154503 Energy of Unrelaxed Cell With Vacancy: -906.2387079154503 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:09 -901.301840* 0.3549 FIRE: 1 19:09:09 -901.317218* 0.3268 FIRE: 2 19:09:09 -901.343068* 0.2727 FIRE: 3 19:09:09 -901.371354* 0.1965 FIRE: 4 19:09:09 -901.393874* 0.1048 FIRE: 5 19:09:09 -901.405535* 0.0728 FIRE: 6 19:09:09 -901.406996* 0.0767 FIRE: 7 19:09:09 -901.407575* 0.0740 FIRE: 8 19:09:10 -901.408669* 0.0689 FIRE: 9 19:09:10 -901.410162* 0.0613 FIRE: 10 19:09:10 -901.411893* 0.0518 FIRE: 11 19:09:10 -901.413686* 0.0450 FIRE: 12 19:09:10 -901.415364* 0.0374 FIRE: 13 19:09:10 -901.416781* 0.0291 FIRE: 14 19:09:10 -901.417928* 0.0196 FIRE: 15 19:09:10 -901.418666* 0.0180 FIRE: 16 19:09:10 -901.418998* 0.0323 FIRE: 17 19:09:10 -901.419107* 0.0429 FIRE: 18 19:09:11 -901.419161* 0.0423 FIRE: 19 19:09:11 -901.419265* 0.0411 FIRE: 20 19:09:11 -901.419413* 0.0392 FIRE: 21 19:09:11 -901.419596* 0.0369 FIRE: 22 19:09:12 -901.419803* 0.0340 FIRE: 23 19:09:12 -901.420022* 0.0306 FIRE: 24 19:09:12 -901.420241* 0.0269 FIRE: 25 19:09:12 -901.420470* 0.0223 FIRE: 26 19:09:13 -901.420690* 0.0170 FIRE: 27 19:09:13 -901.420880* 0.0108 FIRE: 28 19:09:13 -901.421020* 0.0077 FIRE: 29 19:09:13 -901.421107* 0.0098 FIRE: 30 19:09:13 -901.421161* 0.0117 FIRE: 31 19:09:13 -901.421216* 0.0126 FIRE: 32 19:09:14 -901.421306* 0.0151 FIRE: 33 19:09:14 -901.421444* 0.0152 FIRE: 34 19:09:14 -901.421596* 0.0124 FIRE: 35 19:09:14 -901.421685* 0.0069 FIRE: 36 19:09:14 -901.421634* 0.0055 FIRE: 37 19:09:14 -901.421640* 0.0053 FIRE: 38 19:09:14 -901.421650* 0.0050 FIRE: 39 19:09:15 -901.421662* 0.0046 FIRE: 40 19:09:15 -901.421677* 0.0040 FIRE: 41 19:09:15 -901.421690* 0.0033 FIRE: 42 19:09:15 -901.421702* 0.0026 FIRE: 43 19:09:15 -901.421710* 0.0020 FIRE: 44 19:09:15 -901.421716* 0.0023 FIRE: 45 19:09:15 -901.421721* 0.0024 FIRE: 46 19:09:15 -901.421724* 0.0022 FIRE: 47 19:09:15 -901.421729* 0.0021 FIRE: 48 19:09:15 -901.421735* 0.0019 FIRE: 49 19:09:15 -901.421740* 0.0014 FIRE: 50 19:09:15 -901.421741* 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275219 Iterations: 584 Function evaluations: 991 Current VFE: 1.2752186061829889 Energy of Supercell: -906.2387079154503 Unrelaxed Cell Volume: 3023.364172939134 Current Relaxed Cell Volume: 3019.866593160965 Current Relaxation Volume: 3.4975797781689835 Current Cell: [[ 1.44542619e+01 0.00000000e+00 0.00000000e+00] [ 6.34338992e-08 1.44542619e+01 0.00000000e+00] [-2.63544411e-07 -1.16888072e-07 1.44542619e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:27 -901.423494* 0.0013 FIRE: 1 19:11:27 -901.423495* 0.0012 FIRE: 2 19:11:28 -901.423496* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275217 Iterations: 121 Function evaluations: 293 Current VFE: 1.2752173840092382 Energy of Supercell: -906.2387079154503 Unrelaxed Cell Volume: 3023.364172939134 Current Relaxed Cell Volume: 3019.8664549412897 Current Relaxation Volume: 3.49771799784412 Current Cell: [[ 1.44542613e+01 0.00000000e+00 0.00000000e+00] [ 6.42246647e-08 1.44542612e+01 0.00000000e+00] [-2.66825648e-07 -1.18352384e-07 1.44542625e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:04 -901.423496* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275217 Iterations: 107 Function evaluations: 260 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:37 -901.423496* 0.0010 FIRE: 1 19:12:37 -901.423496* 0.0009 FIRE: 2 19:12:37 -901.423496* 0.0007 FIRE: 3 19:12:37 -901.423497* 0.0004 FIRE: 4 19:12:37 -901.423497* 0.0003 FIRE: 5 19:12:38 -901.423497* 0.0002 FIRE: 6 19:12:38 -901.423497* 0.0003 FIRE: 7 19:12:38 -901.423497* 0.0004 FIRE: 8 19:12:38 -901.423497* 0.0004 FIRE: 9 19:12:38 -901.423497* 0.0004 FIRE: 10 19:12:38 -901.423497* 0.0004 FIRE: 11 19:12:38 -901.423498* 0.0003 FIRE: 12 19:12:38 -901.423498* 0.0003 FIRE: 13 19:12:38 -901.423498* 0.0002 FIRE: 14 19:12:39 -901.423498* 0.0002 FIRE: 15 19:12:39 -901.423498* 0.0001 FIRE: 16 19:12:39 -901.423498* 0.0001 FIRE: 17 19:12:39 -901.423498* 0.0001 FIRE: 18 19:12:39 -901.423498* 0.0001 FIRE: 19 19:12:39 -901.423498* 0.0001 FIRE: 20 19:12:39 -901.423498* 0.0001 Optimization terminated successfully. Current function value: 1.275215 Iterations: 154 Function evaluations: 396 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.2752152897388669 Vacancy Formation Energy (unrelaxed): 1.3968727857867407 Unrelaxed Cell Volume: 3023.364172939134 Relaxed Cell Volume: 3019.8664549412897 Relaxation Volume: 3.49771799784412 Relaxed Cell Vector: [14.454261882720502, 6.624079508180018e-08, 14.454261932343453, -2.7244306574156355e-07, -1.1614003769748561e-07, 14.45426246818274] Unrelaxed Cell Vector: [14.459839999675753, 0.0, 14.459839999675753, 0.0, 0.0, 14.459839999675753] Relaxed Cell: [[ 1.44542619e+01 0.00000000e+00 0.00000000e+00] [ 6.62407951e-08 1.44542619e+01 0.00000000e+00] [-2.72443066e-07 -1.16140038e-07 1.44542625e+01]] Unrelaxed Cell: [[14.45984 0. 0. ] [ 0. 14.45984 0. ] [ 0. 0. 14.45984]] Supercell Size: 5 Unrelaxed Cell: [[18.0748 0. 0. ] [ 0. 18.0748 0. ] [ 0. 0. 18.0748]] Unrelaxed Cell Vector: [18.074799999594692, 0.0, 18.074799999594692, 0.0, 0.0, 18.074799999594692] Unrelaxed Cell Energy: -1769.9974763973814 Energy of Unrelaxed Cell With Vacancy: -1769.9974763973814 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:19 -1765.060609* 0.3549 FIRE: 1 19:13:19 -1765.075987* 0.3268 FIRE: 2 19:13:19 -1765.101836* 0.2727 FIRE: 3 19:13:19 -1765.130123* 0.1965 FIRE: 4 19:13:19 -1765.152645* 0.1048 FIRE: 5 19:13:19 -1765.164308* 0.0728 FIRE: 6 19:13:19 -1765.165771* 0.0767 FIRE: 7 19:13:19 -1765.166350* 0.0740 FIRE: 8 19:13:19 -1765.167445* 0.0689 FIRE: 9 19:13:19 -1765.168939* 0.0613 FIRE: 10 19:13:19 -1765.170673* 0.0519 FIRE: 11 19:13:19 -1765.172469* 0.0451 FIRE: 12 19:13:19 -1765.174153* 0.0375 FIRE: 13 19:13:19 -1765.175576* 0.0292 FIRE: 14 19:13:19 -1765.176732* 0.0197 FIRE: 15 19:13:19 -1765.177482* 0.0180 FIRE: 16 19:13:19 -1765.177828* 0.0323 FIRE: 17 19:13:19 -1765.177960* 0.0429 FIRE: 18 19:13:19 -1765.178015* 0.0423 FIRE: 19 19:13:19 -1765.178122* 0.0411 FIRE: 20 19:13:20 -1765.178274* 0.0393 FIRE: 21 19:13:20 -1765.178463* 0.0369 FIRE: 22 19:13:20 -1765.178678* 0.0340 FIRE: 23 19:13:20 -1765.178908* 0.0307 FIRE: 24 19:13:20 -1765.179139* 0.0269 FIRE: 25 19:13:20 -1765.179385* 0.0224 FIRE: 26 19:13:20 -1765.179628* 0.0171 FIRE: 27 19:13:20 -1765.179849* 0.0110 FIRE: 28 19:13:20 -1765.180030* 0.0080 FIRE: 29 19:13:20 -1765.180170* 0.0101 FIRE: 30 19:13:20 -1765.180284* 0.0118 FIRE: 31 19:13:20 -1765.180409* 0.0127 FIRE: 32 19:13:20 -1765.180578* 0.0147 FIRE: 33 19:13:20 -1765.180803* 0.0147 FIRE: 34 19:13:20 -1765.181052* 0.0117 FIRE: 35 19:13:20 -1765.181243* 0.0059 FIRE: 36 19:13:20 -1765.181293* 0.0047 FIRE: 37 19:13:20 -1765.181299* 0.0045 FIRE: 38 19:13:20 -1765.181309* 0.0041 FIRE: 39 19:13:20 -1765.181323* 0.0035 FIRE: 40 19:13:20 -1765.181338* 0.0029 FIRE: 41 19:13:20 -1765.181351* 0.0022 FIRE: 42 19:13:21 -1765.181363* 0.0016 FIRE: 43 19:13:21 -1765.181371* 0.0013 FIRE: 44 19:13:21 -1765.181376* 0.0017 FIRE: 45 19:13:21 -1765.181380* 0.0019 FIRE: 46 19:13:21 -1765.181383* 0.0019 FIRE: 47 19:13:21 -1765.181389* 0.0021 FIRE: 48 19:13:21 -1765.181396* 0.0018 FIRE: 49 19:13:21 -1765.181402* 0.0012 FIRE: 50 19:13:21 -1765.181403* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275184 Iterations: 318 Function evaluations: 599 Current VFE: 1.2751840099542733 Energy of Supercell: -1769.9974763973814 Unrelaxed Cell Volume: 5905.008150271749 Current Relaxed Cell Volume: 5901.512366506414 Current Relaxation Volume: 3.4957837653355455 Current Cell: [[1.80712333e+01 0.00000000e+00 0.00000000e+00] [2.68408452e-05 1.80712323e+01 0.00000000e+00] [2.40325955e-05 6.63660409e-05 1.80712319e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:14:33 -1765.182297* 0.0013 FIRE: 1 19:14:33 -1765.182298* 0.0011 FIRE: 2 19:14:33 -1765.182299* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275183 Iterations: 231 Function evaluations: 463 Current VFE: 1.275182557467815 Energy of Supercell: -1769.9974763973814 Unrelaxed Cell Volume: 5905.008150271749 Current Relaxed Cell Volume: 5901.512475081829 Current Relaxation Volume: 3.495675189920803 Current Cell: [[ 1.80712321e+01 0.00000000e+00 0.00000000e+00] [-1.32904478e-06 1.80712328e+01 0.00000000e+00] [-8.71731678e-07 1.78475238e-06 1.80712330e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:15:21 -1765.182299* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275183 Iterations: 99 Function evaluations: 246 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:15:37 -1765.182299* 0.0009 FIRE: 1 19:15:37 -1765.182299* 0.0009 FIRE: 2 19:15:37 -1765.182300* 0.0007 FIRE: 3 19:15:37 -1765.182300* 0.0005 FIRE: 4 19:15:37 -1765.182301* 0.0004 FIRE: 5 19:15:37 -1765.182301* 0.0003 FIRE: 6 19:15:37 -1765.182302* 0.0003 FIRE: 7 19:15:37 -1765.182302* 0.0002 FIRE: 8 19:15:37 -1765.182302* 0.0003 FIRE: 9 19:15:37 -1765.182302* 0.0002 FIRE: 10 19:15:37 -1765.182302* 0.0002 FIRE: 11 19:15:37 -1765.182302* 0.0002 FIRE: 12 19:15:37 -1765.182302* 0.0002 FIRE: 13 19:15:37 -1765.182302* 0.0002 FIRE: 14 19:15:37 -1765.182303* 0.0001 FIRE: 15 19:15:37 -1765.182303* 0.0001 FIRE: 16 19:15:37 -1765.182303* 0.0001 FIRE: 17 19:15:37 -1765.182303* 0.0001 FIRE: 18 19:15:37 -1765.182303* 0.0001 FIRE: 19 19:15:37 -1765.182303* 0.0001 FIRE: 20 19:15:37 -1765.182303* 0.0001 Optimization terminated successfully. Current function value: 1.275179 Iterations: 165 Function evaluations: 419 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.2751787682741451 Vacancy Formation Energy (unrelaxed): 1.3968727857868544 Unrelaxed Cell Volume: 5905.008150271749 Relaxed Cell Volume: 5901.512475081829 Relaxation Volume: 3.495675189920803 Relaxed Cell Vector: [18.0712341650925, -1.3241561185314177e-06, 18.07123473834215, -8.641379338334429e-07, 1.8422486744603174e-06, 18.071234775704916] Unrelaxed Cell Vector: [18.074799999594692, 0.0, 18.074799999594692, 0.0, 0.0, 18.074799999594692] Relaxed Cell: [[ 1.80712342e+01 0.00000000e+00 0.00000000e+00] [-1.32415612e-06 1.80712347e+01 0.00000000e+00] [-8.64137934e-07 1.84224867e-06 1.80712348e+01]] Unrelaxed Cell: [[18.0748 0. 0. ] [ 0. 18.0748 0. ] [ 0. 0. 18.0748]] Supercell Size: 6 Unrelaxed Cell: [[21.68976 0. 0. ] [ 0. 21.68976 0. ] [ 0. 0. 21.68976]] Unrelaxed Cell Vector: [21.68975999951363, 0.0, 21.68975999951363, 0.0, 0.0, 21.68975999951363] Unrelaxed Cell Energy: -3058.555639215042 Energy of Unrelaxed Cell With Vacancy: -3058.555639215042 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:16:11 -3053.618771* 0.3549 FIRE: 1 19:16:11 -3053.634150* 0.3268 FIRE: 2 19:16:11 -3053.659999* 0.2727 FIRE: 3 19:16:11 -3053.688286* 0.1965 FIRE: 4 19:16:11 -3053.710807* 0.1048 FIRE: 5 19:16:11 -3053.722470* 0.0728 FIRE: 6 19:16:11 -3053.723933* 0.0767 FIRE: 7 19:16:11 -3053.724512* 0.0740 FIRE: 8 19:16:11 -3053.725608* 0.0689 FIRE: 9 19:16:11 -3053.727102* 0.0613 FIRE: 10 19:16:11 -3053.728836* 0.0519 FIRE: 11 19:16:11 -3053.730632* 0.0451 FIRE: 12 19:16:11 -3053.732316* 0.0375 FIRE: 13 19:16:11 -3053.733739* 0.0292 FIRE: 14 19:16:11 -3053.734895* 0.0197 FIRE: 15 19:16:11 -3053.735645* 0.0180 FIRE: 16 19:16:11 -3053.735992* 0.0323 FIRE: 17 19:16:11 -3053.736127* 0.0429 FIRE: 18 19:16:11 -3053.736182* 0.0423 FIRE: 19 19:16:11 -3053.736289* 0.0411 FIRE: 20 19:16:11 -3053.736441* 0.0393 FIRE: 21 19:16:11 -3053.736631* 0.0369 FIRE: 22 19:16:12 -3053.736847* 0.0340 FIRE: 23 19:16:12 -3053.737077* 0.0307 FIRE: 24 19:16:12 -3053.737309* 0.0269 FIRE: 25 19:16:12 -3053.737556* 0.0224 FIRE: 26 19:16:12 -3053.737800* 0.0171 FIRE: 27 19:16:12 -3053.738023* 0.0110 FIRE: 28 19:16:12 -3053.738208* 0.0080 FIRE: 29 19:16:12 -3053.738351* 0.0101 FIRE: 30 19:16:12 -3053.738472* 0.0118 FIRE: 31 19:16:12 -3053.738606* 0.0127 FIRE: 32 19:16:12 -3053.738790* 0.0147 FIRE: 33 19:16:12 -3053.739037* 0.0147 FIRE: 34 19:16:12 -3053.739315* 0.0118 FIRE: 35 19:16:12 -3053.739545* 0.0060 FIRE: 36 19:16:12 -3053.739644* 0.0046 FIRE: 37 19:16:13 -3053.739650* 0.0044 FIRE: 38 19:16:13 -3053.739662* 0.0040 FIRE: 39 19:16:13 -3053.739679* 0.0034 FIRE: 40 19:16:13 -3053.739697* 0.0027 FIRE: 41 19:16:13 -3053.739716* 0.0021 FIRE: 42 19:16:13 -3053.739733* 0.0014 FIRE: 43 19:16:13 -3053.739748* 0.0015 FIRE: 44 19:16:13 -3053.739762* 0.0017 FIRE: 45 19:16:13 -3053.739776* 0.0019 FIRE: 46 19:16:13 -3053.739792* 0.0020 FIRE: 47 19:16:13 -3053.739811* 0.0022 FIRE: 48 19:16:13 -3053.739833* 0.0019 FIRE: 49 19:16:13 -3053.739855* 0.0013 FIRE: 50 19:16:13 -3053.739872* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275255 Iterations: 306 Function evaluations: 590 Current VFE: 1.2752546807710132 Energy of Supercell: -3058.555639215042 Unrelaxed Cell Volume: 10203.854083669592 Current Relaxed Cell Volume: 10200.355472214173 Current Relaxation Volume: 3.49861145541945 Current Cell: [[ 2.16872820e+01 0.00000000e+00 0.00000000e+00] [-7.30253555e-06 2.16872799e+01 0.00000000e+00] [ 4.98527351e-06 -2.76198671e-07 2.16872805e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:16:58 -3053.740390* 0.0015 FIRE: 1 19:16:58 -3053.740391* 0.0014 FIRE: 2 19:16:58 -3053.740393* 0.0011 FIRE: 3 19:16:59 -3053.740396* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275249 Iterations: 122 Function evaluations: 299 Current VFE: 1.2752486207837137 Energy of Supercell: -3058.555639215042 Unrelaxed Cell Volume: 10203.854083669592 Current Relaxed Cell Volume: 10200.355609391689 Current Relaxation Volume: 3.4984742779033695 Current Cell: [[ 2.16872812e+01 0.00000000e+00 0.00000000e+00] [-7.37730014e-06 2.16872809e+01 0.00000000e+00] [ 4.93532217e-06 -2.80575545e-07 2.16872806e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:17:31 -3053.740396* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275249 Iterations: 113 Function evaluations: 278 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:17:57 -3053.740396* 0.0008 FIRE: 1 19:17:57 -3053.740396* 0.0008 FIRE: 2 19:17:57 -3053.740398* 0.0007 FIRE: 3 19:17:57 -3053.740400* 0.0005 FIRE: 4 19:17:57 -3053.740402* 0.0005 FIRE: 5 19:17:57 -3053.740405* 0.0004 FIRE: 6 19:17:57 -3053.740408* 0.0004 FIRE: 7 19:17:57 -3053.740411* 0.0004 FIRE: 8 19:17:57 -3053.740414* 0.0004 FIRE: 9 19:17:58 -3053.740417* 0.0003 FIRE: 10 19:17:58 -3053.740420* 0.0002 FIRE: 11 19:17:58 -3053.740423* 0.0002 FIRE: 12 19:17:58 -3053.740425* 0.0001 FIRE: 13 19:17:58 -3053.740425* 0.0001 FIRE: 14 19:17:58 -3053.740425* 0.0001 FIRE: 15 19:17:58 -3053.740425* 0.0001 FIRE: 16 19:17:58 -3053.740425* 0.0001 FIRE: 17 19:17:58 -3053.740425* 0.0001 FIRE: 18 19:17:58 -3053.740425* 0.0001 FIRE: 19 19:17:58 -3053.740425* 0.0001 FIRE: 20 19:17:58 -3053.740425* 0.0000 Optimization terminated successfully. Current function value: 1.275219 Iterations: 187 Function evaluations: 427 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.2752192868006205 Vacancy Formation Energy (unrelaxed): 1.396872785780488 Unrelaxed Cell Volume: 10203.854083669592 Relaxed Cell Volume: 10200.355609391689 Relaxation Volume: 3.4984742779033695 Relaxed Cell Vector: [21.687287023049016, -7.22391636079433e-06, 21.687286418054672, 4.968268965887349e-06, -2.9033598988485953e-07, 21.687284615485794] Unrelaxed Cell Vector: [21.68975999951363, 0.0, 21.68975999951363, 0.0, 0.0, 21.68975999951363] Relaxed Cell: [[ 2.16872870e+01 0.00000000e+00 0.00000000e+00] [-7.22391636e-06 2.16872864e+01 0.00000000e+00] [ 4.96826897e-06 -2.90335990e-07 2.16872846e+01]] Unrelaxed Cell: [[21.68976 0. 0. ] [ 0. 21.68976 0. ] [ 0. 0. 21.68976]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.3968727857867407, 1.3968727857868544, 1.396872785780488] Formation Energy By Size: [1.2752152897388669, 1.2751787682741451, 1.2752192868006205] Relaxation Volume By Size: [3.49771799784412, 3.495675189920803, 3.4984742779033695] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.39687279 1.39687279] Fitting Results: (array([ 1.39687279e+00, -1.49081628e-11]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.27521529 1.27517877] Fitting Results: (array([1.27514045, 0.0047897 ]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.497718 3.49567519] Fitting Results: (array([3.49353192, 0.26790924]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.39687279 1.39687279] Fitting Results: (array([1.39687279e+00, 1.88893510e-09]), 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: [1.27517877 1.27521929] Fitting Results: (array([ 1.27527494, -0.01202198]), 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: [3.49567519 3.49847428] Fitting Results: (array([ 3.50231918, -0.83049863]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.39687279 1.39687279 1.39687279] Fitting Results: (array([1.39687279e+00, 4.69264686e-10]), array([1.25726246e-23]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.27521529 1.27517877 1.27521929] Fitting Results: (array([1.2751996e+00, 5.1452460e-04]), array([9.80379901e-10]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.497718 3.49567519 3.49847428] Fitting Results: (array([ 3.49739665, -0.01141362]), array([4.18503799e-06]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.39687279 1.39687279 1.39687279] Fitting Results: (array([ 1.39687279e+00, 1.01459508e-08, -3.35940546e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.27521529 1.27517877 1.27521929] Fitting Results: (array([ 1.27538361, -0.08493524, 0.29665157]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [3.497718 3.49567519 3.49847428] Fitting Results: (array([ 3.50941882, -5.59435902, 19.38202514]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.39687279 1.39687279 1.39687279] Fitting Results: (array([ 1.39687279e+00, 5.57667196e-09, -6.49375154e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.27521529 1.27517877 1.27521929] Fitting Results: (array([ 1.27535196, -0.04458632, 0.57342932]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [3.497718 3.49567519 3.49847428] Fitting Results: (array([ 3.50735119, -2.95812241, 37.46557452]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.39687279 1.39687279 1.39687279] Fitting Results: (array([ 1.39687279e+00, 4.07574344e-09, -1.73147826e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.27521529 1.27517877 1.27521929] Fitting Results: (array([ 1.27533157, -0.03133241, 1.52897812]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [3.497718 3.49567519 3.49847428] Fitting Results: (array([ 3.50601908, -2.0921646 , 99.89730505]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] 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: [[1.3968727857869727, 1.3968727857717431], [1.3968727857802747], [1.396872785759438], [1.3968727857630217], [1.39687278576533]] Formation Energy Fits By Size: [[1.2751404506718134, 1.275274944117208], [1.2751996023705423], [1.2753836076956055], [1.2753519614859805], [1.2753315729363204]] Relaxation Volume Fits By Size: [[3.493531916034043, 3.502319178978324], [3.497396651068593], [3.5094188218869498], [3.507351185324059], [3.5060190791653887]] [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" 1.3968727857717431 "source-unit" "eV" "source-std-uncert-value" 2.9333983093240785e-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" [ "fcc" ] } "host-a" { "source-value" 3.614959999918938 "source-unit" "angstrom" } "host-b" { "source-value" 3.614959999918938 "source-unit" "angstrom" } "host-c" { "source-value" 3.614959999918938 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.53999495279485 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.614959999918938 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.614959999918938 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.614959999918938 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } { "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" 1.275274944117208 "source-unit" "eV" "source-std-uncert-value" 0.00011255334661518178 } "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" [ "fcc" ] } "host-a" { "source-value" 3.614959999918938 "source-unit" "angstrom" } "host-b" { "source-value" 3.614959999918938 "source-unit" "angstrom" } "host-c" { "source-value" 3.614959999918938 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.53999495279485 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.614959999918938 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.614959999918938 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.614959999918938 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.502319178978324 "source-unit" "angstrom^3" "source-std-uncert-value" 0.010148666290871506 } "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" [ "fcc" ] } "host-a" { "source-value" 3.614959999918938 "source-unit" "angstrom" } "host-b" { "source-value" 3.614959999918938 "source-unit" "angstrom" } "host-c" { "source-value" 3.614959999918938 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } } ]