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 Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 [2.850998885929584] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.25499443 0. 0. ] [ 0. 14.25499443 0. ] [ 0. 0. 14.25499443]] Unrelaxed Cell Vector: [14.25499442964792, 0.0, 14.25499442964792, 0.0, 0.0, 14.25499442964792] Unrelaxed Cell Energy: -1069.9995330904242 Energy of Unrelaxed Cell With Vacancy: -1069.9995330904242 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:06:41 -1063.319628* 0.7301 FIRE: 1 16:06:41 -1063.370282* 0.6869 FIRE: 2 16:06:41 -1063.459168* 0.6026 FIRE: 3 16:06:41 -1063.565868* 0.4860 FIRE: 4 16:06:41 -1063.670198* 0.3515 FIRE: 5 16:06:41 -1063.759784* 0.2270 FIRE: 6 16:06:41 -1063.831818* 0.2526 FIRE: 7 16:06:41 -1063.888747* 0.2391 FIRE: 8 16:06:41 -1063.938316* 0.1961 FIRE: 9 16:06:41 -1063.979845* 0.1240 FIRE: 10 16:06:41 -1064.001538* 0.1250 FIRE: 11 16:06:41 -1064.004267* 0.1216 FIRE: 12 16:06:41 -1064.009402* 0.1148 FIRE: 13 16:06:42 -1064.016344* 0.1048 FIRE: 14 16:06:42 -1064.024304* 0.0918 FIRE: 15 16:06:42 -1064.032418* 0.0761 FIRE: 16 16:06:42 -1064.039867* 0.0581 FIRE: 17 16:06:42 -1064.045990* 0.0381 FIRE: 18 16:06:42 -1064.050722* 0.0209 FIRE: 19 16:06:43 -1064.053327* 0.0223 FIRE: 20 16:06:43 -1064.053533* 0.0379 FIRE: 21 16:06:43 -1064.053619* 0.0376 FIRE: 22 16:06:43 -1064.053786* 0.0370 FIRE: 23 16:06:43 -1064.054025* 0.0360 FIRE: 24 16:06:43 -1064.054321* 0.0347 FIRE: 25 16:06:43 -1064.054658* 0.0331 FIRE: 26 16:06:43 -1064.055018* 0.0311 FIRE: 27 16:06:43 -1064.055382* 0.0289 FIRE: 28 16:06:43 -1064.055770* 0.0261 FIRE: 29 16:06:43 -1064.056158* 0.0226 FIRE: 30 16:06:43 -1064.056517* 0.0182 FIRE: 31 16:06:43 -1064.056819* 0.0131 FIRE: 32 16:06:43 -1064.057048* 0.0080 FIRE: 33 16:06:43 -1064.057208* 0.0089 FIRE: 34 16:06:43 -1064.057321* 0.0091 FIRE: 35 16:06:44 -1064.057413* 0.0106 FIRE: 36 16:06:44 -1064.057501* 0.0137 FIRE: 37 16:06:44 -1064.057584* 0.0146 FIRE: 38 16:06:44 -1064.057635* 0.0125 FIRE: 39 16:06:44 -1064.057650* 0.0121 FIRE: 40 16:06:44 -1064.057678* 0.0114 FIRE: 41 16:06:44 -1064.057715* 0.0103 FIRE: 42 16:06:44 -1064.057757* 0.0090 FIRE: 43 16:06:44 -1064.057801* 0.0074 FIRE: 44 16:06:44 -1064.057840* 0.0057 FIRE: 45 16:06:44 -1064.057873* 0.0040 FIRE: 46 16:06:44 -1064.057900* 0.0030 FIRE: 47 16:06:44 -1064.057918* 0.0024 FIRE: 48 16:06:44 -1064.057924* 0.0024 FIRE: 49 16:06:44 -1064.057925* 0.0024 FIRE: 50 16:06:44 -1064.057926* 0.0023 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.654908 Iterations: 309 Function evaluations: 595 Current VFE: 1.6549081988339367 Energy of Supercell: -1069.9995330904242 Unrelaxed Cell Volume: 2896.684235605727 Current Relaxed Cell Volume: 2890.599006750365 Current Relaxation Volume: 6.085228855361947 Current Cell: [[ 1.42450054e+01 0.00000000e+00 0.00000000e+00] [ 4.25207972e-06 1.42450055e+01 0.00000000e+00] [-2.45360172e-05 6.26428668e-06 1.42450050e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:09:08 -1064.064627* 0.0049 FIRE: 1 16:09:09 -1064.064632* 0.0044 FIRE: 2 16:09:09 -1064.064640* 0.0035 FIRE: 3 16:09:09 -1064.064648* 0.0023 FIRE: 4 16:09:09 -1064.064653* 0.0010 FIRE: 5 16:09:09 -1064.064655* 0.0013 FIRE: 6 16:09:10 -1064.064656* 0.0021 FIRE: 7 16:09:10 -1064.064656* 0.0020 FIRE: 8 16:09:10 -1064.064657* 0.0019 FIRE: 9 16:09:10 -1064.064658* 0.0018 FIRE: 10 16:09:10 -1064.064658* 0.0016 FIRE: 11 16:09:10 -1064.064659* 0.0014 FIRE: 12 16:09:11 -1064.064660* 0.0012 FIRE: 13 16:09:11 -1064.064661* 0.0009 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.654874 Iterations: 208 Function evaluations: 421 Current VFE: 1.6548739777656465 Energy of Supercell: -1069.9995330904242 Unrelaxed Cell Volume: 2896.684235605727 Current Relaxed Cell Volume: 2890.587266767939 Current Relaxation Volume: 6.096968837787699 Current Cell: [[ 1.42449861e+01 0.00000000e+00 0.00000000e+00] [ 5.56236374e-06 1.42449860e+01 0.00000000e+00] [-1.68997429e-06 8.96133899e-06 1.42449861e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:10:56 -1064.064661* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.654874 Iterations: 173 Function evaluations: 369 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:10 -1064.064661* 0.0009 FIRE: 1 16:12:10 -1064.064661* 0.0008 FIRE: 2 16:12:10 -1064.064662* 0.0007 FIRE: 3 16:12:10 -1064.064662* 0.0006 FIRE: 4 16:12:11 -1064.064663* 0.0004 FIRE: 5 16:12:11 -1064.064663* 0.0004 FIRE: 6 16:12:11 -1064.064664* 0.0005 FIRE: 7 16:12:11 -1064.064664* 0.0005 FIRE: 8 16:12:11 -1064.064665* 0.0004 FIRE: 9 16:12:11 -1064.064665* 0.0002 FIRE: 10 16:12:12 -1064.064665* 0.0001 FIRE: 11 16:12:12 -1064.064665* 0.0001 FIRE: 12 16:12:12 -1064.064665* 0.0001 FIRE: 13 16:12:12 -1064.064665* 0.0000 FIRE: 14 16:12:12 -1064.064665* 0.0000 FIRE: 15 16:12:12 -1064.064665* 0.0000 FIRE: 16 16:12:12 -1064.064665* 0.0000 FIRE: 17 16:12:13 -1064.064665* 0.0000 FIRE: 18 16:12:13 -1064.064665* 0.0000 FIRE: 19 16:12:13 -1064.064665* 0.0001 FIRE: 20 16:12:13 -1064.064665* 0.0001 Optimization terminated successfully. Current function value: 1.654870 Iterations: 219 Function evaluations: 488 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.6548698887065711 Vacancy Formation Energy (unrelaxed): 2.399906702457656 Unrelaxed Cell Volume: 2896.684235605727 Relaxed Cell Volume: 2890.587266767939 Relaxation Volume: 6.096968837787699 Relaxed Cell Vector: [14.244986610234301, 4.2398418121723016e-07, 14.244986362548193, -3.2797585084567953e-06, 3.1875746950419415e-07, 14.244986028481325] Unrelaxed Cell Vector: [14.25499442964792, 0.0, 14.25499442964792, 0.0, 0.0, 14.25499442964792] Relaxed Cell: [[ 1.42449866e+01 0.00000000e+00 0.00000000e+00] [ 4.23984181e-07 1.42449864e+01 0.00000000e+00] [-3.27975851e-06 3.18757470e-07 1.42449860e+01]] Unrelaxed Cell: [[14.25499443 0. 0. ] [ 0. 14.25499443 0. ] [ 0. 0. 14.25499443]] Supercell Size: 6 Unrelaxed Cell: [[17.10599332 0. 0. ] [ 0. 17.10599332 0. ] [ 0. 0. 17.10599332]] Unrelaxed Cell Vector: [17.105993315577503, 0.0, 17.105993315577503, 0.0, 0.0, 17.105993315577503] Unrelaxed Cell Energy: -1848.9591931802559 Energy of Unrelaxed Cell With Vacancy: -1848.9591931802559 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:13:23 -1842.279288* 0.7301 FIRE: 1 16:13:24 -1842.329948* 0.6869 FIRE: 2 16:13:24 -1842.418876* 0.6026 FIRE: 3 16:13:24 -1842.525674* 0.4860 FIRE: 4 16:13:24 -1842.630109* 0.3514 FIRE: 5 16:13:24 -1842.719677* 0.2264 FIRE: 6 16:13:24 -1842.791465* 0.2523 FIRE: 7 16:13:24 -1842.847983* 0.2393 FIRE: 8 16:13:25 -1842.897166* 0.1969 FIRE: 9 16:13:25 -1842.938740* 0.1244 FIRE: 10 16:13:25 -1842.961421* 0.1256 FIRE: 11 16:13:25 -1842.964264* 0.1221 FIRE: 12 16:13:25 -1842.969635* 0.1152 FIRE: 13 16:13:26 -1842.976944* 0.1050 FIRE: 14 16:13:26 -1842.985415* 0.0919 FIRE: 15 16:13:26 -1842.994193* 0.0761 FIRE: 16 16:13:26 -1843.002463* 0.0579 FIRE: 17 16:13:26 -1843.009560* 0.0380 FIRE: 18 16:13:27 -1843.015535* 0.0228 FIRE: 19 16:13:27 -1843.019671* 0.0207 FIRE: 20 16:13:27 -1843.021646* 0.0374 FIRE: 21 16:13:27 -1843.021774* 0.0599 FIRE: 22 16:13:27 -1843.021953* 0.0591 FIRE: 23 16:13:27 -1843.022300* 0.0576 FIRE: 24 16:13:28 -1843.022795* 0.0555 FIRE: 25 16:13:28 -1843.023409* 0.0526 FIRE: 26 16:13:28 -1843.024106* 0.0490 FIRE: 27 16:13:28 -1843.024847* 0.0449 FIRE: 28 16:13:28 -1843.025593* 0.0402 FIRE: 29 16:13:28 -1843.026376* 0.0344 FIRE: 30 16:13:28 -1843.027141* 0.0275 FIRE: 31 16:13:28 -1843.027813* 0.0193 FIRE: 32 16:13:29 -1843.028322* 0.0121 FIRE: 33 16:13:29 -1843.028630* 0.0111 FIRE: 34 16:13:29 -1843.028773* 0.0128 FIRE: 35 16:13:29 -1843.028848* 0.0160 FIRE: 36 16:13:29 -1843.028877* 0.0157 FIRE: 37 16:13:29 -1843.028933* 0.0151 FIRE: 38 16:13:30 -1843.029013* 0.0142 FIRE: 39 16:13:30 -1843.029112* 0.0130 FIRE: 40 16:13:30 -1843.029224* 0.0116 FIRE: 41 16:13:30 -1843.029344* 0.0104 FIRE: 42 16:13:30 -1843.029465* 0.0091 FIRE: 43 16:13:30 -1843.029591* 0.0075 FIRE: 44 16:13:30 -1843.029713* 0.0062 FIRE: 45 16:13:31 -1843.029818* 0.0047 FIRE: 46 16:13:31 -1843.029892* 0.0035 FIRE: 47 16:13:31 -1843.029928* 0.0059 FIRE: 48 16:13:31 -1843.029935* 0.0084 FIRE: 49 16:13:31 -1843.029938* 0.0083 FIRE: 50 16:13:31 -1843.029943* 0.0081 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.645350 Iterations: 400 Function evaluations: 720 Current VFE: 1.645350067765321 Energy of Supercell: -1848.9591931802559 Unrelaxed Cell Volume: 5005.4703591267 Current Relaxed Cell Volume: 4999.356702602924 Current Relaxation Volume: 6.113656523775717 Current Cell: [[ 1.70990257e+01 0.00000000e+00 0.00000000e+00] [ 5.32751927e-05 1.70990262e+01 0.00000000e+00] [-1.30864262e-05 4.86583064e-05 1.70990263e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:08 -1843.033845* 0.0096 FIRE: 1 16:15:08 -1843.033861* 0.0090 FIRE: 2 16:15:08 -1843.033890* 0.0078 FIRE: 3 16:15:08 -1843.033924* 0.0062 FIRE: 4 16:15:08 -1843.033956* 0.0042 FIRE: 5 16:15:08 -1843.033981* 0.0027 FIRE: 6 16:15:09 -1843.033997* 0.0021 FIRE: 7 16:15:09 -1843.034005* 0.0022 FIRE: 8 16:15:09 -1843.034012* 0.0027 FIRE: 9 16:15:09 -1843.034022* 0.0032 FIRE: 10 16:15:09 -1843.034035* 0.0029 FIRE: 11 16:15:09 -1843.034046* 0.0018 FIRE: 12 16:15:09 -1843.034047* 0.0012 FIRE: 13 16:15:10 -1843.034047* 0.0011 FIRE: 14 16:15:10 -1843.034048* 0.0010 FIRE: 15 16:15:10 -1843.034048* 0.0009 Relaxation Completed. Steps: 15 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.645147 Iterations: 244 Function evaluations: 469 Current VFE: 1.6451467034103189 Energy of Supercell: -1848.9591931802559 Unrelaxed Cell Volume: 5005.4703591267 Current Relaxed Cell Volume: 4999.3489014765155 Current Relaxation Volume: 6.121457650184311 Current Cell: [[ 1.70990173e+01 0.00000000e+00 0.00000000e+00] [ 2.05382954e-06 1.70990174e+01 0.00000000e+00] [-2.14313032e-05 2.83253018e-06 1.70990169e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:54 -1843.034048* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.645147 Iterations: 152 Function evaluations: 342 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:36 -1843.034048* 0.0009 FIRE: 1 16:16:36 -1843.034049* 0.0009 FIRE: 2 16:16:36 -1843.034049* 0.0008 FIRE: 3 16:16:36 -1843.034050* 0.0007 FIRE: 4 16:16:36 -1843.034050* 0.0006 FIRE: 5 16:16:36 -1843.034051* 0.0005 FIRE: 6 16:16:36 -1843.034052* 0.0005 FIRE: 7 16:16:36 -1843.034052* 0.0004 FIRE: 8 16:16:36 -1843.034053* 0.0003 FIRE: 9 16:16:37 -1843.034053* 0.0002 FIRE: 10 16:16:37 -1843.034054* 0.0001 FIRE: 11 16:16:37 -1843.034054* 0.0002 FIRE: 12 16:16:37 -1843.034054* 0.0002 FIRE: 13 16:16:37 -1843.034054* 0.0002 FIRE: 14 16:16:37 -1843.034054* 0.0002 FIRE: 15 16:16:37 -1843.034054* 0.0002 FIRE: 16 16:16:37 -1843.034054* 0.0001 FIRE: 17 16:16:37 -1843.034054* 0.0001 FIRE: 18 16:16:37 -1843.034054* 0.0000 FIRE: 19 16:16:37 -1843.034054* 0.0000 FIRE: 20 16:16:37 -1843.034054* 0.0000 Optimization terminated successfully. Current function value: 1.645141 Iterations: 211 Function evaluations: 478 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.6451412519197675 Vacancy Formation Energy (unrelaxed): 2.399906702457656 Unrelaxed Cell Volume: 5005.4703591267 Relaxed Cell Volume: 4999.3489014765155 Relaxation Volume: 6.121457650184311 Relaxed Cell Vector: [17.09901639101574, 3.135060105648332e-06, 17.09901699023474, -5.128188683538182e-07, 3.091401476325366e-06, 17.099016871865242] Unrelaxed Cell Vector: [17.105993315577503, 0.0, 17.105993315577503, 0.0, 0.0, 17.105993315577503] Relaxed Cell: [[ 1.70990164e+01 0.00000000e+00 0.00000000e+00] [ 3.13506011e-06 1.70990170e+01 0.00000000e+00] [-5.12818868e-07 3.09140148e-06 1.70990169e+01]] Unrelaxed Cell: [[17.10599332 0. 0. ] [ 0. 17.10599332 0. ] [ 0. 0. 17.10599332]] Supercell Size: 7 Unrelaxed Cell: [[19.9569922 0. 0. ] [ 0. 19.9569922 0. ] [ 0. 0. 19.9569922]] Unrelaxed Cell Vector: [19.956992201507088, 0.0, 19.956992201507088, 0.0, 0.0, 19.956992201507088] Unrelaxed Cell Energy: -2936.0787188000077 Energy of Unrelaxed Cell With Vacancy: -2936.0787188000077 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:18 -2929.398814* 0.7301 FIRE: 1 16:17:18 -2929.449474* 0.6869 FIRE: 2 16:17:18 -2929.538406* 0.6026 FIRE: 3 16:17:18 -2929.645212* 0.4860 FIRE: 4 16:17:18 -2929.749657* 0.3514 FIRE: 5 16:17:18 -2929.839231* 0.2264 FIRE: 6 16:17:19 -2929.911011* 0.2523 FIRE: 7 16:17:19 -2929.967505* 0.2392 FIRE: 8 16:17:19 -2930.016660* 0.1969 FIRE: 9 16:17:19 -2930.058237* 0.1242 FIRE: 10 16:17:19 -2930.081030* 0.1256 FIRE: 11 16:17:19 -2930.083888* 0.1221 FIRE: 12 16:17:19 -2930.089287* 0.1152 FIRE: 13 16:17:19 -2930.096640* 0.1050 FIRE: 14 16:17:19 -2930.105172* 0.0919 FIRE: 15 16:17:19 -2930.114030* 0.0760 FIRE: 16 16:17:20 -2930.122407* 0.0579 FIRE: 17 16:17:20 -2930.129650* 0.0379 FIRE: 18 16:17:20 -2930.135853* 0.0231 FIRE: 19 16:17:20 -2930.140359* 0.0210 FIRE: 20 16:17:20 -2930.142917* 0.0372 FIRE: 21 16:17:20 -2930.143888* 0.0597 FIRE: 22 16:17:20 -2930.144089* 0.0590 FIRE: 23 16:17:20 -2930.144480* 0.0575 FIRE: 24 16:17:20 -2930.145038* 0.0554 FIRE: 25 16:17:21 -2930.145735* 0.0525 FIRE: 26 16:17:21 -2930.146531* 0.0490 FIRE: 27 16:17:21 -2930.147387* 0.0449 FIRE: 28 16:17:21 -2930.148260* 0.0403 FIRE: 29 16:17:21 -2930.149198* 0.0346 FIRE: 30 16:17:21 -2930.150147* 0.0278 FIRE: 31 16:17:21 -2930.151039* 0.0198 FIRE: 32 16:17:21 -2930.151806* 0.0133 FIRE: 33 16:17:21 -2930.152413* 0.0136 FIRE: 34 16:17:22 -2930.152885* 0.0149 FIRE: 35 16:17:22 -2930.153305* 0.0153 FIRE: 36 16:17:22 -2930.153770* 0.0194 FIRE: 37 16:17:22 -2930.154324* 0.0205 FIRE: 38 16:17:22 -2930.154890* 0.0172 FIRE: 39 16:17:22 -2930.155245* 0.0097 FIRE: 40 16:17:22 -2930.155122* 0.0073 FIRE: 41 16:17:22 -2930.155141* 0.0071 FIRE: 42 16:17:22 -2930.155175* 0.0065 FIRE: 43 16:17:22 -2930.155221* 0.0057 FIRE: 44 16:17:22 -2930.155271* 0.0048 FIRE: 45 16:17:23 -2930.155321* 0.0038 FIRE: 46 16:17:23 -2930.155366* 0.0030 FIRE: 47 16:17:23 -2930.155401* 0.0034 FIRE: 48 16:17:23 -2930.155431* 0.0038 FIRE: 49 16:17:23 -2930.155456* 0.0039 FIRE: 50 16:17:23 -2930.155479* 0.0036 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.640778 Iterations: 353 Function evaluations: 653 Current VFE: 1.6407777159720354 Energy of Supercell: -2936.0787188000077 Unrelaxed Cell Volume: 7948.501542502107 Current Relaxed Cell Volume: 7942.373032497022 Current Relaxation Volume: 6.128510005085445 Current Cell: [[1.99518629e+01 0.00000000e+00 0.00000000e+00] [1.64601673e-05 1.99518615e+01 0.00000000e+00] [1.59871450e-06 2.58073549e-05 1.99518609e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:18:16 -2930.157943* 0.0027 FIRE: 1 16:18:16 -2930.157949* 0.0025 FIRE: 2 16:18:16 -2930.157960* 0.0022 FIRE: 3 16:18:16 -2930.157973* 0.0018 FIRE: 4 16:18:16 -2930.157985* 0.0015 FIRE: 5 16:18:16 -2930.157995* 0.0012 FIRE: 6 16:18:16 -2930.158002* 0.0014 FIRE: 7 16:18:17 -2930.158008* 0.0015 FIRE: 8 16:18:17 -2930.158013* 0.0018 FIRE: 9 16:18:17 -2930.158020* 0.0017 FIRE: 10 16:18:17 -2930.158028* 0.0012 FIRE: 11 16:18:17 -2930.158033* 0.0004 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.640687 Iterations: 225 Function evaluations: 449 Current VFE: 1.6406872178217782 Energy of Supercell: -2936.0787188000077 Unrelaxed Cell Volume: 7948.501542502107 Current Relaxed Cell Volume: 7942.369814115179 Current Relaxation Volume: 6.131728386928444 Current Cell: [[1.99518597e+01 0.00000000e+00 0.00000000e+00] [1.05796788e-07 1.99518584e+01 0.00000000e+00] [3.48279919e-06 1.84981580e-07 1.99518591e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:18:52 -2930.158033* 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.640687 Iterations: 121 Function evaluations: 291 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:20 -2930.158033* 0.0004 FIRE: 1 16:19:20 -2930.158034* 0.0004 FIRE: 2 16:19:20 -2930.158034* 0.0003 FIRE: 3 16:19:20 -2930.158034* 0.0003 FIRE: 4 16:19:20 -2930.158035* 0.0002 FIRE: 5 16:19:20 -2930.158035* 0.0002 FIRE: 6 16:19:20 -2930.158035* 0.0002 FIRE: 7 16:19:20 -2930.158035* 0.0002 FIRE: 8 16:19:20 -2930.158035* 0.0002 FIRE: 9 16:19:20 -2930.158035* 0.0002 FIRE: 10 16:19:20 -2930.158035* 0.0002 FIRE: 11 16:19:21 -2930.158035* 0.0002 FIRE: 12 16:19:21 -2930.158035* 0.0001 FIRE: 13 16:19:21 -2930.158035* 0.0001 FIRE: 14 16:19:21 -2930.158035* 0.0001 FIRE: 15 16:19:21 -2930.158035* 0.0001 FIRE: 16 16:19:21 -2930.158035* 0.0001 FIRE: 17 16:19:21 -2930.158035* 0.0001 FIRE: 18 16:19:21 -2930.158035* 0.0001 FIRE: 19 16:19:21 -2930.158035* 0.0001 FIRE: 20 16:19:21 -2930.158035* 0.0001 Optimization terminated successfully. Current function value: 1.640685 Iterations: 162 Function evaluations: 395 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.640685299319557 Vacancy Formation Energy (unrelaxed): 2.399906702456974 Unrelaxed Cell Volume: 7948.501542502107 Relaxed Cell Volume: 7942.369814115179 Relaxation Volume: 6.131728386928444 Relaxed Cell Vector: [19.951859508926603, 1.0689967154053084e-07, 19.95185912682603, 3.462604435988067e-06, 1.8508440332839012e-07, 19.951859275352373] Unrelaxed Cell Vector: [19.956992201507088, 0.0, 19.956992201507088, 0.0, 0.0, 19.956992201507088] Relaxed Cell: [[1.99518595e+01 0.00000000e+00 0.00000000e+00] [1.06899672e-07 1.99518591e+01 0.00000000e+00] [3.46260444e-06 1.85084403e-07 1.99518593e+01]] Unrelaxed Cell: [[19.9569922 0. 0. ] [ 0. 19.9569922 0. ] [ 0. 0. 19.9569922]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.399906702457656, 2.399906702457656, 2.399906702456974] Formation Energy By Size: [1.6548698887065711, 1.6451412519197675, 1.640685299319557] Relaxation Volume By Size: [6.096968837787699, 6.121457650184311, 6.131728386928444] [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: [2.3999067 2.3999067] Fitting Results: (array([2.39990670e+00, 1.63018207e-18]), 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: [1.65486989 1.64514125] Fitting Results: (array([1.63177774, 2.88651861]), 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: [6.09696884 6.12145765] Fitting Results: (array([ 6.15509613, -7.26591137]), 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: [2.3999067 2.3999067] Fitting Results: (array([2.39990670e+00, 3.97520115e-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: [1.64514125 1.6406853 ] Fitting Results: (array([1.63310667, 2.59946942]), 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: [6.12145765 6.13172839] Fitting Results: (array([ 6.14919673, -5.9916405 ]), 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: [2.3999067 2.3999067 2.3999067] Fitting Results: (array([2.39990670e+00, 1.15600836e-10]), array([1.31550187e-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: [1.65486989 1.64514125 1.6406853 ] Fitting Results: (array([1.6323735 , 2.80319856]), array([6.84998132e-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: [6.09696884 6.12145765 6.13172839] Fitting Results: (array([ 6.15245144, -6.89603642]), array([1.34989581e-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: [2.3999067 2.3999067 2.3999067] Fitting Results: (array([ 2.39990670e+00, 2.53140398e-09, -1.02986024e-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: [1.65486989 1.64514125 1.6406853 ] Fitting Results: (array([1.63449991, 1.05994523, 7.43151314]), 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: [6.09696884 6.12145765 6.13172839] Fitting Results: (array([ 6.14301187, 0.8426266 , -32.99002781]), 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: [2.3999067 2.3999067 2.3999067] Fitting Results: (array([ 2.39990670e+00, 1.37116225e-09, -2.41425644e-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: [1.65486989 1.64514125 1.6406853 ] Fitting Results: (array([ 1.63411761, 1.89718037, 17.42137217]), 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: [6.09696884 6.12145765 6.13172839] Fitting Results: (array([ 6.14470897, -2.87403377, -77.33708355]), 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: [2.3999067 2.3999067 2.3999067] Fitting Results: (array([ 2.39990670e+00, 9.88223782e-10, -7.82357054e-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: [1.65486989 1.64514125 1.6406853 ] Fitting Results: (array([ 1.63386867, 2.17351032, 56.4552015 ]), 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: [6.09696884 6.12145765 6.13172839] Fitting Results: (array([ 6.14581404, -4.10071974, -250.61634603]), 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: [[2.3999067024576566, 2.399906702455815], [2.39990670245683], [2.3999067024538827], [2.3999067024544125], [2.3999067024547585]] Formation Energy Fits By Size: [[1.6317777398499824, 1.633106671275105], [1.632373496580944], [1.6344999058337015], [1.6341176066858263], [1.6338686732390524]] Relaxation Volume Fits By Size: [[6.1550961287510875, 6.149196726587757], [6.152451441086238], [6.143011869481039], [6.144708974672006], [6.145814041861076]] [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" 2.399906702455815 "source-unit" "eV" "source-std-uncert-value" 1.9185022210886655e-06 } "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" 2.850998885929584 "source-unit" "angstrom" } "host-b" { "source-value" 2.850998885929584 "source-unit" "angstrom" } "host-c" { "source-value" 2.850998885929584 "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" 4.279998132361635 "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" 2.850998885929584 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.850998885929584 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.850998885929584 "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" 1.633106671275105 "source-unit" "eV" "source-std-uncert-value" 0.0013932358794972305 } "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" 2.850998885929584 "source-unit" "angstrom" } "host-b" { "source-value" 2.850998885929584 "source-unit" "angstrom" } "host-c" { "source-value" 2.850998885929584 "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" 4.279998132361635 "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" 2.850998885929584 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.850998885929584 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.850998885929584 "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" 6.149196726587757 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006191669009743202 } "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" 2.850998885929584 "source-unit" "angstrom" } "host-b" { "source-value" 2.850998885929584 "source-unit" "angstrom" } "host-c" { "source-value" 2.850998885929584 "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" ] } } ]