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: Fe bcc MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 [2.867570169270039] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.33785085 0. 0. ] [ 0. 14.33785085 0. ] [ 0. 0. 14.33785085]] Unrelaxed Cell Vector: [14.337850846350195, 0.0, 14.337850846350195, 0.0, 0.0, 14.337850846350195] Unrelaxed Cell Energy: -1069.9998992961957 Energy of Unrelaxed Cell With Vacancy: -1069.9998992961957 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:12 -1063.884231* 0.4325 FIRE: 1 15:58:12 -1063.908055* 0.4074 FIRE: 2 15:58:12 -1063.949848* 0.3607 FIRE: 3 15:58:12 -1064.000299* 0.2987 FIRE: 4 15:58:12 -1064.050124* 0.2270 FIRE: 5 15:58:12 -1064.092766* 0.1511 FIRE: 6 15:58:12 -1064.125527* 0.1172 FIRE: 7 15:58:12 -1064.148609* 0.1177 FIRE: 8 15:58:12 -1064.163919* 0.1131 FIRE: 9 15:58:12 -1064.169069* 0.0832 FIRE: 10 15:58:12 -1064.170005* 0.0812 FIRE: 11 15:58:12 -1064.171786* 0.0771 FIRE: 12 15:58:12 -1064.174235* 0.0711 FIRE: 13 15:58:12 -1064.177112* 0.0633 FIRE: 14 15:58:12 -1064.180139* 0.0540 FIRE: 15 15:58:12 -1064.183030* 0.0434 FIRE: 16 15:58:12 -1064.185520* 0.0318 FIRE: 17 15:58:12 -1064.187552* 0.0185 FIRE: 18 15:58:12 -1064.188733* 0.0109 FIRE: 19 15:58:12 -1064.188795* 0.0160 FIRE: 20 15:58:12 -1064.188812* 0.0158 FIRE: 21 15:58:12 -1064.188846* 0.0154 FIRE: 22 15:58:12 -1064.188895* 0.0149 FIRE: 23 15:58:12 -1064.188957* 0.0142 FIRE: 24 15:58:12 -1064.189027* 0.0133 FIRE: 25 15:58:12 -1064.189104* 0.0123 FIRE: 26 15:58:12 -1064.189182* 0.0112 FIRE: 27 15:58:12 -1064.189266* 0.0098 FIRE: 28 15:58:12 -1064.189351* 0.0081 FIRE: 29 15:58:12 -1064.189430* 0.0062 FIRE: 30 15:58:12 -1064.189491* 0.0056 FIRE: 31 15:58:12 -1064.189529* 0.0049 FIRE: 32 15:58:12 -1064.189541* 0.0052 FIRE: 33 15:58:12 -1064.189542* 0.0051 FIRE: 34 15:58:12 -1064.189544* 0.0050 FIRE: 35 15:58:12 -1064.189548* 0.0049 FIRE: 36 15:58:12 -1064.189552* 0.0047 FIRE: 37 15:58:12 -1064.189557* 0.0045 FIRE: 38 15:58:12 -1064.189563* 0.0043 FIRE: 39 15:58:12 -1064.189569* 0.0040 FIRE: 40 15:58:12 -1064.189576* 0.0036 FIRE: 41 15:58:12 -1064.189583* 0.0032 FIRE: 42 15:58:12 -1064.189591* 0.0027 FIRE: 43 15:58:12 -1064.189599* 0.0021 FIRE: 44 15:58:12 -1064.189605* 0.0014 FIRE: 45 15:58:12 -1064.189611* 0.0017 FIRE: 46 15:58:12 -1064.189615* 0.0019 FIRE: 47 15:58:12 -1064.189618* 0.0020 FIRE: 48 15:58:12 -1064.189621* 0.0019 FIRE: 49 15:58:12 -1064.189624* 0.0016 FIRE: 50 15:58:12 -1064.189626* 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: 1.524810 Iterations: 423 Function evaluations: 740 Current VFE: 1.5248103805106439 Energy of Supercell: -1069.9998992961957 Unrelaxed Cell Volume: 2947.48887519268 Current Relaxed Cell Volume: 2941.933473311233 Current Relaxation Volume: 5.555401881447324 Current Cell: [[1.43288365e+01 0.00000000e+00 0.00000000e+00] [2.39517398e-05 1.43288366e+01 0.00000000e+00] [6.22065364e-06 7.88302780e-05 1.43288385e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:21 -1064.195089* 0.0053 FIRE: 1 15:58:21 -1064.195092* 0.0049 FIRE: 2 15:58:21 -1064.195097* 0.0041 FIRE: 3 15:58:21 -1064.195102* 0.0031 FIRE: 4 15:58:21 -1064.195107* 0.0019 FIRE: 5 15:58:21 -1064.195109* 0.0012 FIRE: 6 15:58:21 -1064.195109* 0.0017 FIRE: 7 15:58:21 -1064.195109* 0.0017 FIRE: 8 15:58:21 -1064.195109* 0.0016 FIRE: 9 15:58:21 -1064.195109* 0.0015 FIRE: 10 15:58:21 -1064.195110* 0.0014 FIRE: 11 15:58:21 -1064.195110* 0.0012 FIRE: 12 15:58:21 -1064.195110* 0.0010 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.524789 Iterations: 332 Function evaluations: 601 Current VFE: 1.5247894469057428 Energy of Supercell: -1069.9998992961957 Unrelaxed Cell Volume: 2947.48887519268 Current Relaxed Cell Volume: 2941.918603517837 Current Relaxation Volume: 5.570271674843298 Current Cell: [[ 1.43288130e+01 0.00000000e+00 0.00000000e+00] [-2.12450275e-07 1.43288130e+01 0.00000000e+00] [ 2.67494355e-06 3.56412876e-07 1.43288133e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:28 -1064.195110* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.524789 Iterations: 105 Function evaluations: 259 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:31 -1064.195110* 0.0010 FIRE: 1 15:58:31 -1064.195110* 0.0009 FIRE: 2 15:58:31 -1064.195111* 0.0007 FIRE: 3 15:58:31 -1064.195111* 0.0005 FIRE: 4 15:58:31 -1064.195111* 0.0003 FIRE: 5 15:58:31 -1064.195111* 0.0004 FIRE: 6 15:58:31 -1064.195111* 0.0004 FIRE: 7 15:58:31 -1064.195111* 0.0004 FIRE: 8 15:58:31 -1064.195112* 0.0003 FIRE: 9 15:58:31 -1064.195112* 0.0002 FIRE: 10 15:58:31 -1064.195112* 0.0001 FIRE: 11 15:58:31 -1064.195112* 0.0001 FIRE: 12 15:58:31 -1064.195112* 0.0001 FIRE: 13 15:58:31 -1064.195112* 0.0001 FIRE: 14 15:58:32 -1064.195112* 0.0001 FIRE: 15 15:58:32 -1064.195112* 0.0001 FIRE: 16 15:58:32 -1064.195112* 0.0001 FIRE: 17 15:58:32 -1064.195112* 0.0001 FIRE: 18 15:58:32 -1064.195112* 0.0001 FIRE: 19 15:58:32 -1064.195112* 0.0001 FIRE: 20 15:58:32 -1064.195112* 0.0001 Optimization terminated successfully. Current function value: 1.524788 Iterations: 174 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.5247880197439372 Vacancy Formation Energy (unrelaxed): 1.8356685586136336 Unrelaxed Cell Volume: 2947.48887519268 Relaxed Cell Volume: 2941.918603517837 Relaxation Volume: 5.570271674843298 Relaxed Cell Vector: [14.328810347253642, -2.1805810887805738e-07, 14.32881004705511, 2.636428943332041e-06, 3.6495179981937865e-07, 14.328810189106655] Unrelaxed Cell Vector: [14.337850846350195, 0.0, 14.337850846350195, 0.0, 0.0, 14.337850846350195] Relaxed Cell: [[ 1.43288103e+01 0.00000000e+00 0.00000000e+00] [-2.18058109e-07 1.43288100e+01 0.00000000e+00] [ 2.63642894e-06 3.64951800e-07 1.43288102e+01]] Unrelaxed Cell: [[14.33785085 0. 0. ] [ 0. 14.33785085 0. ] [ 0. 0. 14.33785085]] Supercell Size: 6 Unrelaxed Cell: [[17.20542102 0. 0. ] [ 0. 17.20542102 0. ] [ 0. 0. 17.20542102]] Unrelaxed Cell Vector: [17.205421015620235, 0.0, 17.205421015620235, 0.0, 0.0, 17.205421015620235] Unrelaxed Cell Energy: -1848.9598259836966 Energy of Unrelaxed Cell With Vacancy: -1848.9598259836966 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:36 -1842.844158* 0.4325 FIRE: 1 15:58:37 -1842.867987* 0.4074 FIRE: 2 15:58:37 -1842.909823* 0.3607 FIRE: 3 15:58:37 -1842.960386* 0.2986 FIRE: 4 15:58:37 -1843.010373* 0.2269 FIRE: 5 15:58:37 -1843.053144* 0.1509 FIRE: 6 15:58:37 -1843.085906* 0.1163 FIRE: 7 15:58:37 -1843.108859* 0.1171 FIRE: 8 15:58:37 -1843.124038* 0.1124 FIRE: 9 15:58:37 -1843.129329* 0.0830 FIRE: 10 15:58:37 -1843.130299* 0.0810 FIRE: 11 15:58:37 -1843.132145* 0.0770 FIRE: 12 15:58:37 -1843.134691* 0.0711 FIRE: 13 15:58:37 -1843.137695* 0.0635 FIRE: 14 15:58:37 -1843.140878* 0.0544 FIRE: 15 15:58:37 -1843.143952* 0.0440 FIRE: 16 15:58:37 -1843.146651* 0.0327 FIRE: 17 15:58:37 -1843.148944* 0.0196 FIRE: 18 15:58:37 -1843.150448* 0.0131 FIRE: 19 15:58:37 -1843.150887* 0.0162 FIRE: 20 15:58:37 -1843.150908* 0.0160 FIRE: 21 15:58:37 -1843.150950* 0.0157 FIRE: 22 15:58:37 -1843.151011* 0.0151 FIRE: 23 15:58:37 -1843.151087* 0.0144 FIRE: 24 15:58:37 -1843.151176* 0.0136 FIRE: 25 15:58:37 -1843.151274* 0.0126 FIRE: 26 15:58:37 -1843.151376* 0.0115 FIRE: 27 15:58:37 -1843.151489* 0.0101 FIRE: 28 15:58:37 -1843.151608* 0.0085 FIRE: 29 15:58:37 -1843.151727* 0.0066 FIRE: 30 15:58:37 -1843.151836* 0.0053 FIRE: 31 15:58:37 -1843.151927* 0.0042 FIRE: 32 15:58:37 -1843.151996* 0.0057 FIRE: 33 15:58:37 -1843.152046* 0.0071 FIRE: 34 15:58:37 -1843.152085* 0.0077 FIRE: 35 15:58:37 -1843.152123* 0.0073 FIRE: 36 15:58:37 -1843.152159* 0.0058 FIRE: 37 15:58:37 -1843.152183* 0.0031 FIRE: 38 15:58:37 -1843.152186* 0.0030 FIRE: 39 15:58:37 -1843.152192* 0.0028 FIRE: 40 15:58:37 -1843.152201* 0.0025 FIRE: 41 15:58:37 -1843.152211* 0.0022 FIRE: 42 15:58:37 -1843.152222* 0.0019 FIRE: 43 15:58:37 -1843.152233* 0.0017 FIRE: 44 15:58:37 -1843.152242* 0.0013 FIRE: 45 15:58:37 -1843.152250* 0.0011 FIRE: 46 15:58:37 -1843.152256* 0.0007 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.524393 Iterations: 285 Function evaluations: 542 Current VFE: 1.524393127429903 Energy of Supercell: -1848.9598259836966 Unrelaxed Cell Volume: 5093.260776332961 Current Relaxed Cell Volume: 5087.697903171103 Current Relaxation Volume: 5.562873161858079 Current Cell: [[1.71991543e+01 0.00000000e+00 0.00000000e+00] [1.03733454e-04 1.71991552e+01 0.00000000e+00] [2.34477159e-05 4.60237243e-06 1.71991549e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:48 -1843.155433* 0.0024 FIRE: 1 15:58:48 -1843.155434* 0.0022 FIRE: 2 15:58:48 -1843.155436* 0.0019 FIRE: 3 15:58:48 -1843.155438* 0.0014 FIRE: 4 15:58:48 -1843.155440* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.524387 Iterations: 239 Function evaluations: 480 Current VFE: 1.5243868020720583 Energy of Supercell: -1848.9598259836966 Unrelaxed Cell Volume: 5093.260776332961 Current Relaxed Cell Volume: 5087.693802571802 Current Relaxation Volume: 5.566973761158806 Current Cell: [[1.71991502e+01 0.00000000e+00 0.00000000e+00] [2.72729015e-07 1.71991501e+01 0.00000000e+00] [1.01952619e-06 9.26914235e-06 1.71991503e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:57 -1843.155440* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.524387 Iterations: 158 Function evaluations: 350 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:59:04 -1843.155440* 0.0009 FIRE: 1 15:59:04 -1843.155440* 0.0008 FIRE: 2 15:59:04 -1843.155440* 0.0007 FIRE: 3 15:59:04 -1843.155441* 0.0006 FIRE: 4 15:59:04 -1843.155441* 0.0005 FIRE: 5 15:59:04 -1843.155442* 0.0003 FIRE: 6 15:59:04 -1843.155442* 0.0002 FIRE: 7 15:59:04 -1843.155443* 0.0001 FIRE: 8 15:59:04 -1843.155443* 0.0002 FIRE: 9 15:59:04 -1843.155443* 0.0002 FIRE: 10 15:59:04 -1843.155443* 0.0002 FIRE: 11 15:59:04 -1843.155443* 0.0002 FIRE: 12 15:59:04 -1843.155443* 0.0002 FIRE: 13 15:59:04 -1843.155443* 0.0002 FIRE: 14 15:59:04 -1843.155443* 0.0001 FIRE: 15 15:59:04 -1843.155443* 0.0001 FIRE: 16 15:59:04 -1843.155443* 0.0001 FIRE: 17 15:59:04 -1843.155443* 0.0001 FIRE: 18 15:59:04 -1843.155443* 0.0000 FIRE: 19 15:59:04 -1843.155443* 0.0000 FIRE: 20 15:59:04 -1843.155443* 0.0000 Optimization terminated successfully. Current function value: 1.524384 Iterations: 239 Function evaluations: 513 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.5243836723614095 Vacancy Formation Energy (unrelaxed): 1.8356685586140884 Unrelaxed Cell Volume: 5093.260776332961 Relaxed Cell Volume: 5087.693802571802 Relaxation Volume: 5.566973761158806 Relaxed Cell Vector: [17.199147586196876, 4.287552723363666e-07, 17.199147191235568, 1.0786220357198367e-06, 1.8449843986554733e-07, 17.19914653132694] Unrelaxed Cell Vector: [17.205421015620235, 0.0, 17.205421015620235, 0.0, 0.0, 17.205421015620235] Relaxed Cell: [[1.71991476e+01 0.00000000e+00 0.00000000e+00] [4.28755272e-07 1.71991472e+01 0.00000000e+00] [1.07862204e-06 1.84498440e-07 1.71991465e+01]] Unrelaxed Cell: [[17.20542102 0. 0. ] [ 0. 17.20542102 0. ] [ 0. 0. 17.20542102]] Supercell Size: 7 Unrelaxed Cell: [[20.07299118 0. 0. ] [ 0. 20.07299118 0. ] [ 0. 0. 20.07299118]] Unrelaxed Cell Vector: [20.072991184890274, 0.0, 20.072991184890274, 0.0, 0.0, 20.072991184890274] Unrelaxed Cell Energy: -2936.0797236685025 Energy of Unrelaxed Cell With Vacancy: -2936.0797236685025 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:59:14 -2929.964056* 0.4325 FIRE: 1 15:59:14 -2929.987885* 0.4074 FIRE: 2 15:59:14 -2930.029727* 0.3607 FIRE: 3 15:59:14 -2930.080305* 0.2986 FIRE: 4 15:59:14 -2930.130316* 0.2269 FIRE: 5 15:59:14 -2930.173110* 0.1509 FIRE: 6 15:59:15 -2930.205887* 0.1161 FIRE: 7 15:59:15 -2930.228841* 0.1170 FIRE: 8 15:59:15 -2930.244004* 0.1123 FIRE: 9 15:59:15 -2930.249266* 0.0828 FIRE: 10 15:59:15 -2930.250237* 0.0807 FIRE: 11 15:59:15 -2930.252086* 0.0768 FIRE: 12 15:59:15 -2930.254638* 0.0709 FIRE: 13 15:59:15 -2930.257653* 0.0633 FIRE: 14 15:59:15 -2930.260854* 0.0543 FIRE: 15 15:59:15 -2930.263953* 0.0440 FIRE: 16 15:59:15 -2930.266688* 0.0328 FIRE: 17 15:59:15 -2930.269036* 0.0197 FIRE: 18 15:59:15 -2930.270621* 0.0131 FIRE: 19 15:59:15 -2930.271181* 0.0162 FIRE: 20 15:59:15 -2930.271205* 0.0160 FIRE: 21 15:59:15 -2930.271252* 0.0157 FIRE: 22 15:59:15 -2930.271321* 0.0151 FIRE: 23 15:59:15 -2930.271407* 0.0144 FIRE: 24 15:59:15 -2930.271509* 0.0136 FIRE: 25 15:59:15 -2930.271622* 0.0126 FIRE: 26 15:59:15 -2930.271742* 0.0115 FIRE: 27 15:59:15 -2930.271877* 0.0101 FIRE: 28 15:59:15 -2930.272024* 0.0086 FIRE: 29 15:59:15 -2930.272176* 0.0067 FIRE: 30 15:59:15 -2930.272325* 0.0055 FIRE: 31 15:59:15 -2930.272463* 0.0045 FIRE: 32 15:59:15 -2930.272586* 0.0058 FIRE: 33 15:59:15 -2930.272693* 0.0071 FIRE: 34 15:59:15 -2930.272793* 0.0077 FIRE: 35 15:59:15 -2930.272891* 0.0074 FIRE: 36 15:59:15 -2930.272984* 0.0059 FIRE: 37 15:59:15 -2930.273053* 0.0037 FIRE: 38 15:59:15 -2930.273068* 0.0023 FIRE: 39 15:59:15 -2930.273070* 0.0022 FIRE: 40 15:59:15 -2930.273075* 0.0021 FIRE: 41 15:59:15 -2930.273082* 0.0019 FIRE: 42 15:59:15 -2930.273089* 0.0017 FIRE: 43 15:59:15 -2930.273097* 0.0014 FIRE: 44 15:59:15 -2930.273105* 0.0013 FIRE: 45 15:59:15 -2930.273113* 0.0011 FIRE: 46 15:59:15 -2930.273120* 0.0008 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.524599 Iterations: 250 Function evaluations: 499 Current VFE: 1.5245991392134783 Energy of Supercell: -2936.0797236685025 Unrelaxed Cell Volume: 8087.909473528715 Current Relaxed Cell Volume: 8082.3440203483415 Current Relaxation Volume: 5.565453180373879 Current Cell: [[2.00683860e+01 0.00000000e+00 0.00000000e+00] [4.92500333e-05 2.00683862e+01 0.00000000e+00] [2.89342258e-05 4.38552815e-05 2.00683855e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:59:28 -2930.275125* 0.0011 FIRE: 1 15:59:28 -2930.275126* 0.0010 FIRE: 2 15:59:28 -2930.275128* 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.524596 Iterations: 263 Function evaluations: 510 Current VFE: 1.5245957948586693 Energy of Supercell: -2936.0797236685025 Unrelaxed Cell Volume: 8087.909473528715 Current Relaxed Cell Volume: 8082.343415694813 Current Relaxation Volume: 5.56605783390205 Current Cell: [[ 2.00683854e+01 0.00000000e+00 0.00000000e+00] [ 2.75692202e-07 2.00683853e+01 0.00000000e+00] [-1.46329270e-07 -1.18649813e-07 2.00683855e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:59:41 -2930.275128* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.524596 Iterations: 108 Function evaluations: 276 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:59:48 -2930.275128* 0.0008 FIRE: 1 15:59:48 -2930.275129* 0.0008 FIRE: 2 15:59:48 -2930.275131* 0.0007 FIRE: 3 15:59:48 -2930.275133* 0.0006 FIRE: 4 15:59:48 -2930.275135* 0.0005 FIRE: 5 15:59:48 -2930.275138* 0.0004 FIRE: 6 15:59:48 -2930.275140* 0.0003 FIRE: 7 15:59:48 -2930.275141* 0.0003 FIRE: 8 15:59:48 -2930.275142* 0.0004 FIRE: 9 15:59:48 -2930.275142* 0.0004 FIRE: 10 15:59:48 -2930.275142* 0.0004 FIRE: 11 15:59:48 -2930.275142* 0.0004 FIRE: 12 15:59:48 -2930.275142* 0.0004 FIRE: 13 15:59:48 -2930.275142* 0.0003 FIRE: 14 15:59:48 -2930.275142* 0.0003 FIRE: 15 15:59:48 -2930.275142* 0.0003 FIRE: 16 15:59:48 -2930.275142* 0.0002 FIRE: 17 15:59:48 -2930.275142* 0.0002 FIRE: 18 15:59:48 -2930.275142* 0.0001 FIRE: 19 15:59:48 -2930.275142* 0.0001 FIRE: 20 15:59:49 -2930.275142* 0.0001 Optimization terminated successfully. Current function value: 1.524582 Iterations: 170 Function evaluations: 415 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.5245818921698628 Vacancy Formation Energy (unrelaxed): 1.8356685586136336 Unrelaxed Cell Volume: 8087.909473528715 Relaxed Cell Volume: 8082.343415694813 Relaxation Volume: 5.56605783390205 Relaxed Cell Vector: [20.06838548061507, 2.779689381168108e-07, 20.06838399873478, -1.4527286143229865e-07, -1.2142352766159363e-07, 20.06838395759526] Unrelaxed Cell Vector: [20.072991184890274, 0.0, 20.072991184890274, 0.0, 0.0, 20.072991184890274] Relaxed Cell: [[ 2.00683855e+01 0.00000000e+00 0.00000000e+00] [ 2.77968938e-07 2.00683840e+01 0.00000000e+00] [-1.45272861e-07 -1.21423528e-07 2.00683840e+01]] Unrelaxed Cell: [[20.07299118 0. 0. ] [ 0. 20.07299118 0. ] [ 0. 0. 20.07299118]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8356685586136336, 1.8356685586140884, 1.8356685586136336] Formation Energy By Size: [1.5247880197439372, 1.5243836723614095, 1.5245818921698628] Relaxation Volume By Size: [5.570271674843298, 5.566973761158806, 5.56605783390205] [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: [1.83566856 1.83566856] Fitting Results: (array([ 1.83566856e+00, -1.34910624e-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: [1.52478802 1.52438367] Fitting Results: (array([1.52382825, 0.1199712 ]), 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: [5.57027167 5.56697376] Fitting Results: (array([5.56244366, 0.97850186]), 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: [1.83566856 1.83566856] Fitting Results: (array([1.83566856e+00, 2.65257661e-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: [1.52438367 1.52458189] Fitting Results: (array([ 1.52491902, -0.11563551]), 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: [5.56697376 5.56605783] Fitting Results: (array([5.56450004, 0.53432456]), 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: [1.83566856 1.83566856 1.83566856] Fitting Results: (array([ 1.83566856e+00, -1.86604582e-11]), array([1.3306259e-25]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.52478802 1.52438367 1.52458189] Fitting Results: (array([1.52431724, 0.05158306]), array([4.61479103e-08]), 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: [5.57027167 5.56697376 5.56605783] Fitting Results: (array([5.56336553, 0.84957318]), array([1.64017231e-07]), 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: [1.83566856 1.83566856 1.83566856] Fitting Results: (array([ 1.83566856e+00, 2.41098998e-09, -1.03576336e-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: [1.52478802 1.52438367 1.52458189] Fitting Results: (array([ 1.52606257, -1.37925944, 6.09970141]), 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: [5.57027167 5.56697376 5.56605783] Fitting Results: (array([ 5.56665591, -1.84792119, 11.49945594]), 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: [1.83566856 1.83566856 1.83566856] Fitting Results: (array([ 1.83566856e+00, 1.24409778e-09, -2.42809487e-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: [1.52478802 1.52438367 1.52458189] Fitting Results: (array([ 1.52574879, -0.69206637, 14.29926402]), 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: [5.57027167 5.56697376 5.56605783] Fitting Results: (array([ 5.56606435, -0.55239115, 26.95767309]), 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: [1.83566856 1.83566856 1.83566856] Fitting Results: (array([ 1.83566856e+00, 8.58964328e-10, -7.86841493e-08]), 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: [1.52478802 1.52438367 1.52458189] Fitting Results: (array([ 1.52554446, -0.46525789, 46.33778692]), 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: [5.57027167 5.56697376 5.56605783] Fitting Results: (array([ 5.56567915, -0.12480068, 87.35826614]), 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: [[1.8356685586147132, 1.83566855861286], [1.8356685586138823], [1.8356685586109183], [1.8356685586114514], [1.835668558611799]] Formation Energy Fits By Size: [[1.523828250132663, 1.5249190219228228], [1.5243172404775718], [1.5260625729931527], [1.525748786203239], [1.5255444644630536]] Relaxation Volume Fits By Size: [[5.562443659943847, 5.564500036363003], [5.563365528499245], [5.566655914866954], [5.566064348637205], [5.565679151282245]] [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" 1.83566855861286 "source-unit" "eV" "source-std-uncert-value" 1.3902688806411014e-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" [ "bcc" ] } "host-a" { "source-value" 2.867570169270039 "source-unit" "angstrom" } "host-b" { "source-value" 2.867570169270039 "source-unit" "angstrom" } "host-c" { "source-value" 2.867570169270039 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.279999597184827 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.867570169270039 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.867570169270039 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.867570169270039 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "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" 1.5249190219228228 "source-unit" "eV" "source-std-uncert-value" 0.001143635577974371 } "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" [ "bcc" ] } "host-a" { "source-value" 2.867570169270039 "source-unit" "angstrom" } "host-b" { "source-value" 2.867570169270039 "source-unit" "angstrom" } "host-c" { "source-value" 2.867570169270039 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.279999597184827 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.867570169270039 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.867570169270039 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.867570169270039 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.564500036363003 "source-unit" "angstrom^3" "source-std-uncert-value" 0.002436353269350041 } "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" [ "bcc" ] } "host-a" { "source-value" 2.867570169270039 "source-unit" "angstrom" } "host-b" { "source-value" 2.867570169270039 "source-unit" "angstrom" } "host-c" { "source-value" 2.867570169270039 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } ]