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: Cr bcc EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 [2.8822117894887933] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.41105895 0. 0. ] [ 0. 14.41105895 0. ] [ 0. 0. 14.41105895]] Unrelaxed Cell Vector: [14.411058947443966, 0.0, 14.411058947443966, 0.0, 0.0, 14.411058947443966] Unrelaxed Cell Energy: -1025.837207709032 Energy of Unrelaxed Cell With Vacancy: -1025.837207709032 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:30 -1019.429206* 0.4183 FIRE: 1 16:55:30 -1019.445172* 0.4047 FIRE: 2 16:55:30 -1019.475313* 0.3795 FIRE: 3 16:55:30 -1019.516615* 0.3450 FIRE: 4 16:55:30 -1019.565697* 0.3050 FIRE: 5 16:55:30 -1019.619708* 0.2637 FIRE: 6 16:55:30 -1019.676892* 0.2254 FIRE: 7 16:55:30 -1019.736650* 0.1936 FIRE: 8 16:55:30 -1019.805930* 0.1683 FIRE: 9 16:55:30 -1019.887432* 0.1615 FIRE: 10 16:55:30 -1019.985694* 0.1502 FIRE: 11 16:55:30 -1020.100919* 0.1350 FIRE: 12 16:55:30 -1020.226033* 0.1199 FIRE: 13 16:55:30 -1020.338025* 0.1080 FIRE: 14 16:55:30 -1020.430860* 0.1573 FIRE: 15 16:55:30 -1020.513003* 0.2171 FIRE: 16 16:55:30 -1020.595460* 0.1767 FIRE: 17 16:55:30 -1020.666906* 0.1075 FIRE: 18 16:55:30 -1020.706851* 0.0858 FIRE: 19 16:55:30 -1020.713467* 0.1203 FIRE: 20 16:55:30 -1020.724142* 0.0851 FIRE: 21 16:55:30 -1020.739886* 0.0539 FIRE: 22 16:55:30 -1020.754136* 0.0429 FIRE: 23 16:55:30 -1020.764589* 0.0888 FIRE: 24 16:55:30 -1020.773029* 0.0947 FIRE: 25 16:55:30 -1020.780485* 0.0624 FIRE: 26 16:55:30 -1020.785860* 0.0389 FIRE: 27 16:55:30 -1020.788672* 0.0389 FIRE: 28 16:55:30 -1020.789083* 0.0355 FIRE: 29 16:55:30 -1020.789815* 0.0290 FIRE: 30 16:55:30 -1020.790713* 0.0201 FIRE: 31 16:55:30 -1020.791607* 0.0147 FIRE: 32 16:55:30 -1020.792355* 0.0117 FIRE: 33 16:55:30 -1020.792897* 0.0125 FIRE: 34 16:55:30 -1020.793259* 0.0156 FIRE: 35 16:55:30 -1020.793535* 0.0172 FIRE: 36 16:55:30 -1020.793763* 0.0154 FIRE: 37 16:55:30 -1020.793938* 0.0155 FIRE: 38 16:55:30 -1020.794022* 0.0154 FIRE: 39 16:55:30 -1020.794050* 0.0151 FIRE: 40 16:55:30 -1020.794104* 0.0145 FIRE: 41 16:55:30 -1020.794181* 0.0137 FIRE: 42 16:55:30 -1020.794274* 0.0126 FIRE: 43 16:55:30 -1020.794377* 0.0112 FIRE: 44 16:55:30 -1020.794483* 0.0097 FIRE: 45 16:55:30 -1020.794586* 0.0080 FIRE: 46 16:55:30 -1020.794688* 0.0060 FIRE: 47 16:55:30 -1020.794782* 0.0041 FIRE: 48 16:55:30 -1020.794860* 0.0033 FIRE: 49 16:55:30 -1020.794917* 0.0033 FIRE: 50 16:55:30 -1020.794958* 0.0037 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -11.915983 Iterations: 398 Function evaluations: 725 Current VFE: -11.915983185495747 Energy of Supercell: -1025.837207709032 Unrelaxed Cell Volume: 2992.8688347522148 Current Relaxed Cell Volume: 2829.0701946447666 Current Relaxation Volume: 163.79864010744814 Current Cell: [[ 1.29866780e+01 0.00000000e+00 0.00000000e+00] [ 1.75799707e-05 1.67744225e+01 0.00000000e+00] [-2.48438269e-05 9.79279085e-06 1.29866780e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:40 -1033.649842* 12.1478 FIRE: 1 16:55:40 -1035.547255* 1.6607 FIRE: 2 16:55:40 -1036.110201* 1.8362 FIRE: 3 16:55:40 -1036.552743* 1.7294 FIRE: 4 16:55:40 -1037.044140* 1.3214 FIRE: 5 16:55:40 -1037.557583* 1.0398 FIRE: 6 16:55:40 -1038.005297* 0.8453 FIRE: 7 16:55:40 -1038.340014* 0.6211 FIRE: 8 16:55:40 -1038.570397* 0.8522 FIRE: 9 16:55:40 -1038.724750* 0.9981 FIRE: 10 16:55:40 -1038.817755* 0.9570 FIRE: 11 16:55:40 -1038.854812* 0.9133 FIRE: 12 16:55:40 -1038.922444* 0.8293 FIRE: 13 16:55:40 -1039.009275* 0.7104 FIRE: 14 16:55:40 -1039.101742* 0.5645 FIRE: 15 16:55:40 -1039.187280* 0.4020 FIRE: 16 16:55:40 -1039.257134* 0.2662 FIRE: 17 16:55:40 -1039.308404* 0.3010 FIRE: 18 16:55:40 -1039.347079* 0.3102 FIRE: 19 16:55:40 -1039.375749* 0.2780 FIRE: 20 16:55:40 -1039.396729* 0.2300 FIRE: 21 16:55:40 -1039.407044* 0.2269 FIRE: 22 16:55:40 -1039.409083* 0.2215 FIRE: 23 16:55:40 -1039.412986* 0.2109 FIRE: 24 16:55:40 -1039.418421* 0.1953 FIRE: 25 16:55:40 -1039.424937* 0.1754 FIRE: 26 16:55:40 -1039.432018* 0.1517 FIRE: 27 16:55:40 -1039.439143* 0.1249 FIRE: 28 16:55:40 -1039.445843* 0.0960 FIRE: 29 16:55:40 -1039.452329* 0.0785 FIRE: 30 16:55:40 -1039.458064* 0.0721 FIRE: 31 16:55:40 -1039.462637* 0.0637 FIRE: 32 16:55:40 -1039.465978* 0.0720 FIRE: 33 16:55:40 -1039.468397* 0.0748 FIRE: 34 16:55:40 -1039.470371* 0.0934 FIRE: 35 16:55:40 -1039.472279* 0.0995 FIRE: 36 16:55:40 -1039.474321* 0.0923 FIRE: 37 16:55:40 -1039.476669* 0.0750 FIRE: 38 16:55:40 -1039.479567* 0.0795 FIRE: 39 16:55:40 -1039.482871* 0.0637 FIRE: 40 16:55:40 -1039.485139* 0.0293 FIRE: 41 16:55:40 -1039.485363* 0.0282 FIRE: 42 16:55:40 -1039.485764* 0.0260 FIRE: 43 16:55:40 -1039.486259* 0.0228 FIRE: 44 16:55:40 -1039.486754* 0.0190 FIRE: 45 16:55:40 -1039.487166* 0.0150 FIRE: 46 16:55:40 -1039.487451* 0.0113 FIRE: 47 16:55:40 -1039.487617* 0.0115 FIRE: 48 16:55:40 -1039.487719* 0.0119 FIRE: 49 16:55:40 -1039.487796* 0.0101 FIRE: 50 16:55:40 -1039.487873* 0.0100 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -21.845494 Iterations: 246 Function evaluations: 486 Current VFE: -21.845493737531683 Energy of Supercell: -1025.837207709032 Unrelaxed Cell Volume: 2992.8688347522148 Current Relaxed Cell Volume: 2757.743741240791 Current Relaxation Volume: 235.12509351142353 Current Cell: [[ 1.24994229e+01 0.00000000e+00 0.00000000e+00] [ 1.68011099e-05 1.76511897e+01 0.00000000e+00] [-2.64257246e-05 1.02986384e-05 1.24994230e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:50 -1043.579353* 0.2225 FIRE: 1 16:55:50 -1043.585397* 0.1964 FIRE: 2 16:55:50 -1043.595220* 0.1578 FIRE: 3 16:55:50 -1043.605474* 0.1316 FIRE: 4 16:55:50 -1043.613414* 0.1009 FIRE: 5 16:55:50 -1043.618149* 0.0682 FIRE: 6 16:55:50 -1043.620555* 0.0873 FIRE: 7 16:55:50 -1043.621863* 0.0925 FIRE: 8 16:55:50 -1043.622727* 0.0962 FIRE: 9 16:55:50 -1043.623005* 0.0945 FIRE: 10 16:55:50 -1043.623534* 0.0912 FIRE: 11 16:55:50 -1043.624264* 0.0862 FIRE: 12 16:55:50 -1043.625126* 0.0796 FIRE: 13 16:55:50 -1043.626041* 0.0715 FIRE: 14 16:55:50 -1043.626931* 0.0621 FIRE: 15 16:55:50 -1043.627726* 0.0514 FIRE: 16 16:55:50 -1043.628433* 0.0384 FIRE: 17 16:55:50 -1043.628968* 0.0232 FIRE: 18 16:55:50 -1043.629284* 0.0173 FIRE: 19 16:55:50 -1043.629402* 0.0242 FIRE: 20 16:55:50 -1043.629421* 0.0238 FIRE: 21 16:55:50 -1043.629457* 0.0230 FIRE: 22 16:55:50 -1043.629508* 0.0217 FIRE: 23 16:55:50 -1043.629572* 0.0201 FIRE: 24 16:55:50 -1043.629645* 0.0182 FIRE: 25 16:55:50 -1043.629724* 0.0161 FIRE: 26 16:55:50 -1043.629805* 0.0150 FIRE: 27 16:55:50 -1043.629892* 0.0142 FIRE: 28 16:55:50 -1043.629983* 0.0133 FIRE: 29 16:55:50 -1043.630071* 0.0121 FIRE: 30 16:55:50 -1043.630154* 0.0108 FIRE: 31 16:55:50 -1043.630230* 0.0091 FIRE: 32 16:55:50 -1043.630304* 0.0102 FIRE: 33 16:55:51 -1043.630381* 0.0111 FIRE: 34 16:55:51 -1043.630467* 0.0121 FIRE: 35 16:55:51 -1043.630558* 0.0120 FIRE: 36 16:55:51 -1043.630644* 0.0104 FIRE: 37 16:55:51 -1043.630706* 0.0067 FIRE: 38 16:55:51 -1043.630730* 0.0035 FIRE: 39 16:55:51 -1043.630732* 0.0032 FIRE: 40 16:55:51 -1043.630736* 0.0028 FIRE: 41 16:55:51 -1043.630741* 0.0022 FIRE: 42 16:55:51 -1043.630746* 0.0017 FIRE: 43 16:55:51 -1043.630750* 0.0013 FIRE: 44 16:55:51 -1043.630752* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: -21.897724 Iterations: 173 Function evaluations: 383 Current VFE: -21.89772375699829 Energy of Supercell: -1025.837207709032 Unrelaxed Cell Volume: 2992.8688347522148 Current Relaxed Cell Volume: 2757.5402735252096 Current Relaxation Volume: 235.32856122700514 Current Cell: [[ 1.24932799e+01 0.00000000e+00 0.00000000e+00] [ 1.69885382e-05 1.76672483e+01 0.00000000e+00] [-2.61352130e-05 1.05174970e-05 1.24932802e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:57 -1043.631583* 0.0032 FIRE: 1 16:55:57 -1043.631584* 0.0029 FIRE: 2 16:55:57 -1043.631586* 0.0025 FIRE: 3 16:55:57 -1043.631588* 0.0020 FIRE: 4 16:55:57 -1043.631590* 0.0013 FIRE: 5 16:55:57 -1043.631591* 0.0010 FIRE: 6 16:55:57 -1043.631591* 0.0013 FIRE: 7 16:55:57 -1043.631592* 0.0013 FIRE: 8 16:55:57 -1043.631592* 0.0011 FIRE: 9 16:55:57 -1043.631592* 0.0014 FIRE: 10 16:55:57 -1043.631592* 0.0013 FIRE: 11 16:55:57 -1043.631592* 0.0013 FIRE: 12 16:55:57 -1043.631592* 0.0011 FIRE: 13 16:55:57 -1043.631592* 0.0010 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: -21.897734 Iterations: 162 Function evaluations: 364 Current VFE: -21.897733755762715 Energy of Supercell: -1025.837207709032 Unrelaxed Cell Volume: 2992.8688347522148 Current Relaxed Cell Volume: 2757.5398509655793 Current Relaxation Volume: 235.3289837866355 Current Cell: [[ 1.24932040e+01 0.00000000e+00 0.00000000e+00] [ 1.73350245e-05 1.76674604e+01 0.00000000e+00] [-2.58163588e-05 1.06916508e-05 1.24932042e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:01 -1043.631593* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -21.897734 Iterations: 210 Function evaluations: 421 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:05 -1043.631593* 0.0010 FIRE: 1 16:56:05 -1043.631593* 0.0009 FIRE: 2 16:56:05 -1043.631593* 0.0008 FIRE: 3 16:56:05 -1043.631593* 0.0006 FIRE: 4 16:56:05 -1043.631593* 0.0004 FIRE: 5 16:56:05 -1043.631593* 0.0002 FIRE: 6 16:56:05 -1043.631593* 0.0002 FIRE: 7 16:56:05 -1043.631593* 0.0002 FIRE: 8 16:56:05 -1043.631593* 0.0003 FIRE: 9 16:56:05 -1043.631593* 0.0003 FIRE: 10 16:56:05 -1043.631593* 0.0003 FIRE: 11 16:56:05 -1043.631593* 0.0002 FIRE: 12 16:56:05 -1043.631593* 0.0002 FIRE: 13 16:56:05 -1043.631593* 0.0002 FIRE: 14 16:56:05 -1043.631593* 0.0002 FIRE: 15 16:56:05 -1043.631593* 0.0002 FIRE: 16 16:56:05 -1043.631593* 0.0001 FIRE: 17 16:56:05 -1043.631593* 0.0001 FIRE: 18 16:56:05 -1043.631593* 0.0001 FIRE: 19 16:56:05 -1043.631593* 0.0001 FIRE: 20 16:56:05 -1043.631593* 0.0001 Optimization terminated successfully. Current function value: -21.897735 Iterations: 263 Function evaluations: 560 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -21.897734559562764 Vacancy Formation Energy (unrelaxed): 2.3046530902372524 Unrelaxed Cell Volume: 2992.8688347522148 Relaxed Cell Volume: 2757.5398509655793 Relaxation Volume: 235.3289837866355 Relaxed Cell Vector: [12.493211808382199, 9.206659111167039e-06, 17.667437565646864, -1.3210436088474683e-05, 1.584469965793566e-05, 12.493212174366116] Unrelaxed Cell Vector: [14.411058947443966, 0.0, 14.411058947443966, 0.0, 0.0, 14.411058947443966] Relaxed Cell: [[ 1.24932118e+01 0.00000000e+00 0.00000000e+00] [ 9.20665911e-06 1.76674376e+01 0.00000000e+00] [-1.32104361e-05 1.58446997e-05 1.24932122e+01]] Unrelaxed Cell: [[14.41105895 0. 0. ] [ 0. 14.41105895 0. ] [ 0. 0. 14.41105895]] Supercell Size: 6 Unrelaxed Cell: [[17.29327074 0. 0. ] [ 0. 17.29327074 0. ] [ 0. 0. 17.29327074]] Unrelaxed Cell Vector: [17.29327073693276, 0.0, 17.29327073693276, 0.0, 0.0, 17.29327073693276] Unrelaxed Cell Energy: -1772.6466949215378 Energy of Unrelaxed Cell With Vacancy: -1772.6466949215378 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:12 -1766.238693* 0.4183 FIRE: 1 16:56:12 -1766.254659* 0.4047 FIRE: 2 16:56:12 -1766.284800* 0.3795 FIRE: 3 16:56:12 -1766.326101* 0.3450 FIRE: 4 16:56:12 -1766.375178* 0.3050 FIRE: 5 16:56:12 -1766.429177* 0.2636 FIRE: 6 16:56:12 -1766.486345* 0.2254 FIRE: 7 16:56:12 -1766.546094* 0.1936 FIRE: 8 16:56:12 -1766.615401* 0.1683 FIRE: 9 16:56:12 -1766.697016* 0.1616 FIRE: 10 16:56:12 -1766.795509* 0.1503 FIRE: 11 16:56:12 -1766.911053* 0.1350 FIRE: 12 16:56:12 -1767.036529* 0.1198 FIRE: 13 16:56:12 -1767.149147* 0.1062 FIRE: 14 16:56:12 -1767.244362* 0.1572 FIRE: 15 16:56:12 -1767.333939* 0.2185 FIRE: 16 16:56:12 -1767.434324* 0.1823 FIRE: 17 16:56:12 -1767.540761* 0.1092 FIRE: 18 16:56:12 -1767.638291* 0.0892 FIRE: 19 16:56:12 -1767.725753* 0.1149 FIRE: 20 16:56:12 -1767.801715* 0.0729 FIRE: 21 16:56:12 -1767.858501* 0.0761 FIRE: 22 16:56:12 -1767.896891* 0.0669 FIRE: 23 16:56:12 -1767.921515* 0.0576 FIRE: 24 16:56:12 -1767.928758* 0.0538 FIRE: 25 16:56:12 -1767.943776* 0.0333 FIRE: 26 16:56:12 -1767.957475* 0.0452 FIRE: 27 16:56:12 -1767.965538* 0.0392 FIRE: 28 16:56:12 -1767.969469* 0.0242 FIRE: 29 16:56:12 -1767.970689* 0.0215 FIRE: 30 16:56:12 -1767.972725* 0.0186 FIRE: 31 16:56:12 -1767.974967* 0.0156 FIRE: 32 16:56:12 -1767.976888* 0.0158 FIRE: 33 16:56:12 -1767.978245* 0.0213 FIRE: 34 16:56:12 -1767.979088* 0.0192 FIRE: 35 16:56:12 -1767.979619* 0.0116 FIRE: 36 16:56:12 -1767.980104* 0.0121 FIRE: 37 16:56:12 -1767.980715* 0.0153 FIRE: 38 16:56:12 -1767.981491* 0.0169 FIRE: 39 16:56:12 -1767.982265* 0.0152 FIRE: 40 16:56:12 -1767.982878* 0.0174 FIRE: 41 16:56:12 -1767.983140* 0.0102 FIRE: 42 16:56:12 -1767.983194* 0.0092 FIRE: 43 16:56:12 -1767.983286* 0.0074 FIRE: 44 16:56:12 -1767.983387* 0.0049 FIRE: 45 16:56:12 -1767.983472* 0.0038 FIRE: 46 16:56:12 -1767.983527* 0.0037 FIRE: 47 16:56:12 -1767.983556* 0.0037 FIRE: 48 16:56:12 -1767.983573* 0.0038 FIRE: 49 16:56:12 -1767.983595* 0.0037 FIRE: 50 16:56:12 -1767.983633* 0.0038 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -21.091854 Iterations: 219 Function evaluations: 456 Current VFE: -21.091854014993032 Energy of Supercell: -1772.6466949215378 Unrelaxed Cell Volume: 5171.677346451831 Current Relaxed Cell Volume: 4898.154260226057 Current Relaxation Volume: 273.523086225774 Current Cell: [[2.01174423e+01 0.00000000e+00 0.00000000e+00] [9.65226759e-05 1.56037813e+01 0.00000000e+00] [2.76447444e-04 3.67338512e-04 1.56037808e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:20 -1789.635200* 21.7084 FIRE: 1 16:56:20 -1793.437477* 1.8547 FIRE: 2 16:56:20 -1794.023388* 2.1647 FIRE: 3 16:56:20 -1794.461901* 2.2562 FIRE: 4 16:56:20 -1795.006546* 2.0460 FIRE: 5 16:56:20 -1795.707115* 1.5674 FIRE: 6 16:56:20 -1796.470552* 1.4079 FIRE: 7 16:56:20 -1797.186459* 1.1707 FIRE: 8 16:56:20 -1797.795258* 0.8963 FIRE: 9 16:56:20 -1798.287452* 0.7839 FIRE: 10 16:56:20 -1798.685588* 1.0170 FIRE: 11 16:56:20 -1799.016956* 1.0559 FIRE: 12 16:56:20 -1799.294615* 0.9530 FIRE: 13 16:56:20 -1799.520998* 0.8634 FIRE: 14 16:56:20 -1799.697774* 0.8450 FIRE: 15 16:56:20 -1799.822333* 0.6990 FIRE: 16 16:56:20 -1799.885475* 0.4464 FIRE: 17 16:56:20 -1799.960378* 0.4118 FIRE: 18 16:56:20 -1800.078765* 0.3465 FIRE: 19 16:56:20 -1800.195679* 0.2589 FIRE: 20 16:56:20 -1800.277920* 0.2118 FIRE: 21 16:56:20 -1800.320598* 0.2133 FIRE: 22 16:56:20 -1800.338561* 0.1813 FIRE: 23 16:56:20 -1800.342201* 0.1763 FIRE: 24 16:56:20 -1800.348960* 0.1664 FIRE: 25 16:56:20 -1800.357891* 0.1521 FIRE: 26 16:56:20 -1800.367792* 0.1341 FIRE: 27 16:56:20 -1800.377432* 0.1131 FIRE: 28 16:56:20 -1800.385784* 0.0903 FIRE: 29 16:56:20 -1800.392238* 0.0670 FIRE: 30 16:56:20 -1800.397122* 0.0592 FIRE: 31 16:56:20 -1800.400529* 0.0659 FIRE: 32 16:56:20 -1800.403289* 0.0820 FIRE: 33 16:56:20 -1800.406574* 0.0924 FIRE: 34 16:56:20 -1800.411286* 0.0932 FIRE: 35 16:56:20 -1800.417526* 0.0807 FIRE: 36 16:56:20 -1800.424363* 0.0590 FIRE: 37 16:56:20 -1800.430165* 0.0467 FIRE: 38 16:56:20 -1800.433536* 0.0453 FIRE: 39 16:56:20 -1800.434352* 0.0636 FIRE: 40 16:56:20 -1800.434858* 0.0593 FIRE: 41 16:56:20 -1800.435753* 0.0509 FIRE: 42 16:56:20 -1800.436836* 0.0390 FIRE: 43 16:56:20 -1800.437869* 0.0246 FIRE: 44 16:56:20 -1800.438648* 0.0092 FIRE: 45 16:56:20 -1800.439065* 0.0099 FIRE: 46 16:56:20 -1800.439170* 0.0187 FIRE: 47 16:56:20 -1800.439185* 0.0183 FIRE: 48 16:56:20 -1800.439215* 0.0177 FIRE: 49 16:56:20 -1800.439258* 0.0167 FIRE: 50 16:56:20 -1800.439312* 0.0154 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -39.441109 Iterations: 214 Function evaluations: 445 Current VFE: -39.441108633754766 Energy of Supercell: -1772.6466949215378 Unrelaxed Cell Volume: 5171.677346451831 Current Relaxed Cell Volume: 4766.217940419748 Current Relaxation Volume: 405.4594060320833 Current Cell: [[2.11898495e+01 0.00000000e+00 0.00000000e+00] [1.00504512e-04 1.49976429e+01 0.00000000e+00] [2.60372579e-04 3.83627597e-04 1.49976431e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:27 -1807.984455* 0.2391 FIRE: 1 16:56:27 -1807.991442* 0.2112 FIRE: 2 16:56:27 -1808.002807* 0.1629 FIRE: 3 16:56:27 -1808.014718* 0.1383 FIRE: 4 16:56:27 -1808.024084* 0.1098 FIRE: 5 16:56:27 -1808.030005* 0.0797 FIRE: 6 16:56:27 -1808.033588* 0.0958 FIRE: 7 16:56:27 -1808.036253* 0.1012 FIRE: 8 16:56:27 -1808.038782* 0.0931 FIRE: 9 16:56:27 -1808.040707* 0.1218 FIRE: 10 16:56:27 -1808.041642* 0.1252 FIRE: 11 16:56:27 -1808.042079* 0.1206 FIRE: 12 16:56:27 -1808.042890* 0.1115 FIRE: 13 16:56:27 -1808.043963* 0.0984 FIRE: 14 16:56:27 -1808.045158* 0.0821 FIRE: 15 16:56:27 -1808.046335* 0.0634 FIRE: 16 16:56:27 -1808.047380* 0.0436 FIRE: 17 16:56:27 -1808.048223* 0.0257 FIRE: 18 16:56:27 -1808.048899* 0.0225 FIRE: 19 16:56:27 -1808.049354* 0.0154 FIRE: 20 16:56:27 -1808.049560* 0.0236 FIRE: 21 16:56:27 -1808.049578* 0.0230 FIRE: 22 16:56:27 -1808.049612* 0.0218 FIRE: 23 16:56:27 -1808.049660* 0.0201 FIRE: 24 16:56:27 -1808.049720* 0.0179 FIRE: 25 16:56:27 -1808.049787* 0.0153 FIRE: 26 16:56:27 -1808.049857* 0.0123 FIRE: 27 16:56:27 -1808.049927* 0.0091 FIRE: 28 16:56:27 -1808.050001* 0.0074 FIRE: 29 16:56:27 -1808.050075* 0.0065 FIRE: 30 16:56:27 -1808.050146* 0.0059 FIRE: 31 16:56:27 -1808.050215* 0.0071 FIRE: 32 16:56:27 -1808.050281* 0.0105 FIRE: 33 16:56:27 -1808.050349* 0.0127 FIRE: 34 16:56:27 -1808.050419* 0.0134 FIRE: 35 16:56:27 -1808.050492* 0.0124 FIRE: 36 16:56:27 -1808.050563* 0.0099 FIRE: 37 16:56:27 -1808.050631* 0.0082 FIRE: 38 16:56:27 -1808.050694* 0.0068 FIRE: 39 16:56:27 -1808.050736* 0.0026 FIRE: 40 16:56:27 -1808.050731* 0.0037 FIRE: 41 16:56:27 -1808.050733* 0.0034 FIRE: 42 16:56:27 -1808.050737* 0.0029 FIRE: 43 16:56:27 -1808.050742* 0.0026 FIRE: 44 16:56:27 -1808.050747* 0.0025 FIRE: 45 16:56:27 -1808.050751* 0.0022 FIRE: 46 16:56:27 -1808.050755* 0.0018 FIRE: 47 16:56:27 -1808.050757* 0.0011 FIRE: 48 16:56:27 -1808.050758* 0.0011 FIRE: 49 16:56:27 -1808.050759* 0.0012 FIRE: 50 16:56:27 -1808.050760* 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -39.508046 Iterations: 329 Function evaluations: 608 Current VFE: -39.508046004141306 Energy of Supercell: -1772.6466949215378 Unrelaxed Cell Volume: 5171.677346451831 Current Relaxed Cell Volume: 4765.957944881268 Current Relaxation Volume: 405.7194015705627 Current Cell: [[2.12026180e+01 0.00000000e+00 0.00000000e+00] [1.10463199e-04 1.49927175e+01 0.00000000e+00] [1.14794404e-04 5.12749183e-04 1.49927176e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:37 -1808.051392* 0.0017 FIRE: 1 16:56:37 -1808.051393* 0.0016 FIRE: 2 16:56:37 -1808.051394* 0.0014 FIRE: 3 16:56:37 -1808.051395* 0.0011 FIRE: 4 16:56:37 -1808.051396* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -39.508051 Iterations: 282 Function evaluations: 550 Current VFE: -39.508050741512534 Energy of Supercell: -1772.6466949215378 Unrelaxed Cell Volume: 5171.677346451831 Current Relaxed Cell Volume: 4765.9578617117195 Current Relaxation Volume: 405.7194847401115 Current Cell: [[ 2.12026482e+01 0.00000000e+00 0.00000000e+00] [-1.70964243e-07 1.49927067e+01 0.00000000e+00] [ 3.39187515e-07 3.67255997e-06 1.49927067e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:44 -1808.051397* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -39.508051 Iterations: 103 Function evaluations: 266 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:47 -1808.051397* 0.0008 FIRE: 1 16:56:47 -1808.051397* 0.0007 FIRE: 2 16:56:47 -1808.051397* 0.0007 FIRE: 3 16:56:47 -1808.051397* 0.0006 FIRE: 4 16:56:47 -1808.051398* 0.0005 FIRE: 5 16:56:47 -1808.051398* 0.0004 FIRE: 6 16:56:47 -1808.051398* 0.0003 FIRE: 7 16:56:47 -1808.051398* 0.0002 FIRE: 8 16:56:47 -1808.051399* 0.0002 FIRE: 9 16:56:47 -1808.051399* 0.0002 FIRE: 10 16:56:47 -1808.051399* 0.0002 FIRE: 11 16:56:47 -1808.051399* 0.0002 FIRE: 12 16:56:47 -1808.051399* 0.0002 FIRE: 13 16:56:47 -1808.051399* 0.0002 FIRE: 14 16:56:47 -1808.051399* 0.0002 FIRE: 15 16:56:47 -1808.051399* 0.0001 FIRE: 16 16:56:47 -1808.051399* 0.0001 FIRE: 17 16:56:47 -1808.051399* 0.0001 FIRE: 18 16:56:47 -1808.051399* 0.0001 FIRE: 19 16:56:47 -1808.051399* 0.0000 FIRE: 20 16:56:47 -1808.051399* 0.0000 Optimization terminated successfully. Current function value: -39.508053 Iterations: 183 Function evaluations: 432 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -39.508052578391926 Vacancy Formation Energy (unrelaxed): 2.304653090239981 Unrelaxed Cell Volume: 5171.677346451831 Relaxed Cell Volume: 4765.9578617117195 Relaxation Volume: 405.7194847401115 Relaxed Cell Vector: [21.202682900504605, -1.756360353535405e-07, 14.992694207698932, 3.429834661871602e-07, 3.6397399362024537e-06, 14.992694846719278] Unrelaxed Cell Vector: [17.29327073693276, 0.0, 17.29327073693276, 0.0, 0.0, 17.29327073693276] Relaxed Cell: [[ 2.12026829e+01 0.00000000e+00 0.00000000e+00] [-1.75636035e-07 1.49926942e+01 0.00000000e+00] [ 3.42983466e-07 3.63973994e-06 1.49926948e+01]] Unrelaxed Cell: [[17.29327074 0. 0. ] [ 0. 17.29327074 0. ] [ 0. 0. 17.29327074]] Supercell Size: 7 Unrelaxed Cell: [[20.17548253 0. 0. ] [ 0. 20.17548253 0. ] [ 0. 0. 20.17548253]] Unrelaxed Cell Vector: [20.175482526421554, 0.0, 20.175482526421554, 0.0, 0.0, 20.175482526421554] Unrelaxed Cell Energy: -2814.8972979535474 Energy of Unrelaxed Cell With Vacancy: -2814.8972979535474 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:52 -2808.489296* 0.4183 FIRE: 1 16:56:52 -2808.505262* 0.4047 FIRE: 2 16:56:52 -2808.535403* 0.3795 FIRE: 3 16:56:52 -2808.576704* 0.3450 FIRE: 4 16:56:52 -2808.625781* 0.3050 FIRE: 5 16:56:52 -2808.679781* 0.2636 FIRE: 6 16:56:52 -2808.736949* 0.2254 FIRE: 7 16:56:52 -2808.796698* 0.1936 FIRE: 8 16:56:52 -2808.866001* 0.1683 FIRE: 9 16:56:52 -2808.947600* 0.1616 FIRE: 10 16:56:52 -2809.046061* 0.1502 FIRE: 11 16:56:52 -2809.161582* 0.1350 FIRE: 12 16:56:52 -2809.287154* 0.1198 FIRE: 13 16:56:52 -2809.400164* 0.1066 FIRE: 14 16:56:52 -2809.496149* 0.1572 FIRE: 15 16:56:52 -2809.586894* 0.2183 FIRE: 16 16:56:52 -2809.689007* 0.1823 FIRE: 17 16:56:52 -2809.798696* 0.1086 FIRE: 18 16:56:52 -2809.903278* 0.0901 FIRE: 19 16:56:52 -2810.004817* 0.1144 FIRE: 20 16:56:52 -2810.105683* 0.0783 FIRE: 21 16:56:52 -2810.201718* 0.0697 FIRE: 22 16:56:52 -2810.293640* 0.0695 FIRE: 23 16:56:52 -2810.383767* 0.0511 FIRE: 24 16:56:52 -2810.467619* 0.0551 FIRE: 25 16:56:52 -2810.542740* 0.0565 FIRE: 26 16:56:52 -2810.610005* 0.0458 FIRE: 27 16:56:52 -2810.665045* 0.0373 FIRE: 28 16:56:52 -2810.706158* 0.0376 FIRE: 29 16:56:52 -2810.733219* 0.0327 FIRE: 30 16:56:52 -2810.745413* 0.0389 FIRE: 31 16:56:52 -2810.754248* 0.0890 FIRE: 32 16:56:52 -2810.760042* 0.0180 FIRE: 33 16:56:52 -2810.760811* 0.0638 FIRE: 34 16:56:52 -2810.761759* 0.0511 FIRE: 35 16:56:52 -2810.763125* 0.0282 FIRE: 36 16:56:52 -2810.764250* 0.0103 FIRE: 37 16:56:52 -2810.764907* 0.0250 FIRE: 38 16:56:52 -2810.765486* 0.0403 FIRE: 39 16:56:52 -2810.766482* 0.0427 FIRE: 40 16:56:52 -2810.767980* 0.0330 FIRE: 41 16:56:53 -2810.769804* 0.0116 FIRE: 42 16:56:53 -2810.771363* 0.0157 FIRE: 43 16:56:53 -2810.772654* 0.0333 FIRE: 44 16:56:53 -2810.774470* 0.0294 FIRE: 45 16:56:53 -2810.776762* 0.0071 FIRE: 46 16:56:53 -2810.778491* 0.0271 FIRE: 47 16:56:53 -2810.780434* 0.0254 FIRE: 48 16:56:53 -2810.782708* 0.0101 FIRE: 49 16:56:53 -2810.784295* 0.0243 FIRE: 50 16:56:53 -2810.786325* 0.0079 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -32.112953 Iterations: 230 Function evaluations: 471 Current VFE: -32.11295299500716 Energy of Supercell: -2814.8972979535474 Unrelaxed Cell Volume: 8212.432082560084 Current Relaxed Cell Volume: 7775.266849203074 Current Relaxation Volume: 437.16523335701004 Current Cell: [[ 1.81801133e+01 0.00000000e+00 0.00000000e+00] [ 1.70357439e-04 2.35245927e+01 0.00000000e+00] [ 2.30338536e-04 -5.17549347e-05 1.81801142e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:00 -2842.906902* 32.0187 FIRE: 1 16:57:00 -2850.175571* 1.9992 FIRE: 2 16:57:00 -2850.886848* 2.3991 FIRE: 3 16:57:00 -2851.456930* 2.6256 FIRE: 4 16:57:00 -2852.172515* 2.6895 FIRE: 5 16:57:00 -2853.152071* 2.2822 FIRE: 6 16:57:00 -2854.312469* 1.8858 FIRE: 7 16:57:00 -2855.520339* 1.6847 FIRE: 8 16:57:00 -2856.667033* 1.4055 FIRE: 9 16:57:00 -2857.686925* 1.0982 FIRE: 10 16:57:00 -2858.564561* 0.8006 FIRE: 11 16:57:00 -2859.317726* 0.8518 FIRE: 12 16:57:00 -2859.973668* 0.9738 FIRE: 13 16:57:00 -2860.553081* 0.9572 FIRE: 14 16:57:00 -2861.065162* 0.8445 FIRE: 15 16:57:00 -2861.513734* 0.6861 FIRE: 16 16:57:00 -2861.903725* 0.6976 FIRE: 17 16:57:00 -2862.239411* 0.6323 FIRE: 18 16:57:00 -2862.520910* 0.4996 FIRE: 19 16:57:00 -2862.743497* 0.3428 FIRE: 20 16:57:00 -2862.900270* 0.2512 FIRE: 21 16:57:00 -2862.988602* 0.2441 FIRE: 22 16:57:00 -2863.014075* 0.2270 FIRE: 23 16:57:00 -2863.160899* 0.1733 FIRE: 24 16:57:00 -2863.301841* 0.2528 FIRE: 25 16:57:00 -2863.371680* 0.2847 FIRE: 26 16:57:00 -2863.403485* 0.1910 FIRE: 27 16:57:00 -2863.413518* 0.1725 FIRE: 28 16:57:00 -2863.430338* 0.1378 FIRE: 29 16:57:00 -2863.448826* 0.0916 FIRE: 30 16:57:00 -2863.464185* 0.0730 FIRE: 31 16:57:00 -2863.474064* 0.0770 FIRE: 32 16:57:00 -2863.479458* 0.0698 FIRE: 33 16:57:00 -2863.483104* 0.0602 FIRE: 34 16:57:00 -2863.487582* 0.0621 FIRE: 35 16:57:00 -2863.493762* 0.0642 FIRE: 36 16:57:00 -2863.501307* 0.0829 FIRE: 37 16:57:00 -2863.509277* 0.0815 FIRE: 38 16:57:00 -2863.516194* 0.0473 FIRE: 39 16:57:00 -2863.519214* 0.0341 FIRE: 40 16:57:00 -2863.519751* 0.0319 FIRE: 41 16:57:00 -2863.520678* 0.0277 FIRE: 42 16:57:00 -2863.521747* 0.0217 FIRE: 43 16:57:00 -2863.522692* 0.0141 FIRE: 44 16:57:00 -2863.523320* 0.0089 FIRE: 45 16:57:00 -2863.523590* 0.0147 FIRE: 46 16:57:00 -2863.523633* 0.0168 FIRE: 47 16:57:00 -2863.523656* 0.0164 FIRE: 48 16:57:00 -2863.523701* 0.0156 FIRE: 49 16:57:00 -2863.523764* 0.0144 FIRE: 50 16:57:00 -2863.523842* 0.0129 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -64.029047 Iterations: 219 Function evaluations: 458 Current VFE: -64.0290466441702 Energy of Supercell: -2814.8972979535474 Unrelaxed Cell Volume: 8212.432082560084 Current Relaxed Cell Volume: 7569.126067770778 Current Relaxation Volume: 643.3060147893066 Current Cell: [[ 1.74952463e+01 0.00000000e+00 0.00000000e+00] [ 1.52686097e-04 2.47289470e+01 0.00000000e+00] [ 2.63335229e-04 -5.02505649e-05 1.74952460e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:08 -2874.822996* 0.2049 FIRE: 1 16:57:08 -2874.828574* 0.1815 FIRE: 2 16:57:08 -2874.837740* 0.1585 FIRE: 3 16:57:08 -2874.847524* 0.1320 FIRE: 4 16:57:08 -2874.855423* 0.1014 FIRE: 5 16:57:08 -2874.860504* 0.0693 FIRE: 6 16:57:08 -2874.863429* 0.0824 FIRE: 7 16:57:08 -2874.865321* 0.0872 FIRE: 8 16:57:08 -2874.866960* 0.0867 FIRE: 9 16:57:08 -2874.868315* 0.1117 FIRE: 10 16:57:08 -2874.869361* 0.1137 FIRE: 11 16:57:08 -2874.869738* 0.1095 FIRE: 12 16:57:08 -2874.870440* 0.1013 FIRE: 13 16:57:08 -2874.871369* 0.0895 FIRE: 14 16:57:08 -2874.872406* 0.0747 FIRE: 15 16:57:08 -2874.873429* 0.0578 FIRE: 16 16:57:08 -2874.874337* 0.0399 FIRE: 17 16:57:08 -2874.875071* 0.0232 FIRE: 18 16:57:08 -2874.875656* 0.0196 FIRE: 19 16:57:08 -2874.876052* 0.0128 FIRE: 20 16:57:08 -2874.876246* 0.0211 FIRE: 21 16:57:08 -2874.876256* 0.0265 FIRE: 22 16:57:08 -2874.876281* 0.0259 FIRE: 23 16:57:08 -2874.876328* 0.0249 FIRE: 24 16:57:08 -2874.876397* 0.0233 FIRE: 25 16:57:08 -2874.876481* 0.0213 FIRE: 26 16:57:08 -2874.876577* 0.0188 FIRE: 27 16:57:08 -2874.876679* 0.0160 FIRE: 28 16:57:08 -2874.876782* 0.0128 FIRE: 29 16:57:08 -2874.876890* 0.0103 FIRE: 30 16:57:08 -2874.876998* 0.0087 FIRE: 31 16:57:08 -2874.877097* 0.0068 FIRE: 32 16:57:08 -2874.877180* 0.0049 FIRE: 33 16:57:08 -2874.877245* 0.0094 FIRE: 34 16:57:08 -2874.877300* 0.0131 FIRE: 35 16:57:08 -2874.877358* 0.0154 FIRE: 36 16:57:08 -2874.877432* 0.0159 FIRE: 37 16:57:08 -2874.877529* 0.0143 FIRE: 38 16:57:08 -2874.877642* 0.0106 FIRE: 39 16:57:08 -2874.877741* 0.0048 FIRE: 40 16:57:08 -2874.877788* 0.0027 FIRE: 41 16:57:08 -2874.877770* 0.0072 FIRE: 42 16:57:08 -2874.877774* 0.0069 FIRE: 43 16:57:08 -2874.877782* 0.0062 FIRE: 44 16:57:08 -2874.877792* 0.0052 FIRE: 45 16:57:08 -2874.877802* 0.0039 FIRE: 46 16:57:08 -2874.877810* 0.0025 FIRE: 47 16:57:08 -2874.877814* 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: -64.084181 Iterations: 163 Function evaluations: 370 Current VFE: -64.0841807834995 Energy of Supercell: -2814.8972979535474 Unrelaxed Cell Volume: 8212.432082560084 Current Relaxed Cell Volume: 7568.910115162168 Current Relaxation Volume: 643.5219673979163 Current Cell: [[ 1.74920280e+01 0.00000000e+00 0.00000000e+00] [ 1.55531924e-04 2.47373417e+01 0.00000000e+00] [ 2.60576244e-04 -5.13392896e-05 1.74920277e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:15 -2874.878130* 0.0015 FIRE: 1 16:57:15 -2874.878130* 0.0015 FIRE: 2 16:57:15 -2874.878131* 0.0013 FIRE: 3 16:57:15 -2874.878132* 0.0011 FIRE: 4 16:57:15 -2874.878133* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -64.084185 Iterations: 268 Function evaluations: 509 Current VFE: -64.0841845548548 Energy of Supercell: -2814.8972979535474 Unrelaxed Cell Volume: 8212.432082560084 Current Relaxed Cell Volume: 7568.910245580423 Current Relaxation Volume: 643.5218369796612 Current Cell: [[ 1.74920199e+01 0.00000000e+00 0.00000000e+00] [-1.43587879e-06 2.47373646e+01 0.00000000e+00] [ 3.08068296e-06 -5.16890544e-07 1.74920199e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:25 -2874.878134* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -64.084185 Iterations: 120 Function evaluations: 291 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:30 -2874.878134* 0.0009 FIRE: 1 16:57:30 -2874.878134* 0.0008 FIRE: 2 16:57:30 -2874.878134* 0.0007 FIRE: 3 16:57:30 -2874.878135* 0.0006 FIRE: 4 16:57:30 -2874.878135* 0.0004 FIRE: 5 16:57:30 -2874.878136* 0.0003 FIRE: 6 16:57:30 -2874.878136* 0.0002 FIRE: 7 16:57:30 -2874.878137* 0.0002 FIRE: 8 16:57:30 -2874.878137* 0.0002 FIRE: 9 16:57:30 -2874.878138* 0.0003 FIRE: 10 16:57:30 -2874.878138* 0.0003 FIRE: 11 16:57:30 -2874.878138* 0.0003 FIRE: 12 16:57:30 -2874.878138* 0.0002 FIRE: 13 16:57:30 -2874.878138* 0.0002 FIRE: 14 16:57:30 -2874.878138* 0.0002 FIRE: 15 16:57:30 -2874.878138* 0.0002 FIRE: 16 16:57:30 -2874.878138* 0.0002 FIRE: 17 16:57:30 -2874.878138* 0.0002 FIRE: 18 16:57:30 -2874.878138* 0.0002 FIRE: 19 16:57:30 -2874.878138* 0.0001 FIRE: 20 16:57:30 -2874.878138* 0.0001 Optimization terminated successfully. Current function value: -64.084189 Iterations: 200 Function evaluations: 462 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -64.0841893036245 Vacancy Formation Energy (unrelaxed): 2.304653090230204 Unrelaxed Cell Volume: 8212.432082560084 Relaxed Cell Volume: 7568.910245580423 Relaxation Volume: 643.5218369796612 Relaxed Cell Vector: [17.49201363261986, -1.419327098123987e-06, 24.737382963585784, 3.1468836103517287e-06, -5.250380585471691e-07, 17.492013811929056] Unrelaxed Cell Vector: [20.175482526421554, 0.0, 20.175482526421554, 0.0, 0.0, 20.175482526421554] Relaxed Cell: [[ 1.74920136e+01 0.00000000e+00 0.00000000e+00] [-1.41932710e-06 2.47373830e+01 0.00000000e+00] [ 3.14688361e-06 -5.25038059e-07 1.74920138e+01]] Unrelaxed Cell: [[20.17548253 0. 0. ] [ 0. 20.17548253 0. ] [ 0. 0. 20.17548253]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.3046530902372524, 2.304653090239981, 2.304653090230204] Formation Energy By Size: [-21.897734559562764, -39.508052578391926, -64.0841893036245] Relaxation Volume By Size: [235.3289837866355, 405.7194847401115, 643.5218369796612] [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: [2.30465309 2.30465309] Fitting Results: (array([ 2.30465309e+00, -8.09650097e-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: [-21.89773456 -39.50805258] Fitting Results: (array([ -63.69804986, 5225.03941218]), 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: [235.32898379 405.71948474] Fitting Results: (array([ 639.77237067, -50555.42335982]), 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: [2.30465309 2.30465309] Fitting Results: (array([2.30465309e+00, 5.70340609e-09]), 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: [-39.50805258 -64.0841893 ] Fitting Results: (array([ -105.88297303, 14336.98281653]), 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: [405.71948474 643.52183698] Fitting Results: (array([ 1047.97308173, -138726.77695058]), 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: [2.30465309 2.30465309 2.30465309] Fitting Results: (array([2.30465309e+00, 1.08095944e-09]), array([3.52673245e-23]), 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: [-21.89773456 -39.50805258 -64.0841893 ] Fitting Results: (array([ -82.60944848, 7869.9084854 ]), array([69.02378483]), 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: [235.32898379 405.71948474 643.52183698] Fitting Results: (array([ 822.76775824, -76148.39248918]), array([6462.96432229]), 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: [2.30465309 2.30465309 2.30465309] Fitting Results: (array([ 2.30465309e+00, 4.06360212e-08, -1.68623777e-07]), 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: [-21.89773456 -39.50805258 -64.0841893 ] Fitting Results: (array([-1.50109102e+02, 6.32068555e+04, -2.35902173e+05]), 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: [235.32898379 405.71948474 643.52183698] Fitting Results: (array([ 1.47592544e+03, -6.11614133e+05, 2.28269788e+06]), 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: [2.30465309 2.30465309 2.30465309] Fitting Results: (array([ 2.30465309e+00, 2.16388469e-08, -3.95297367e-07]), 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: [-21.89773456 -39.50805258 -64.0841893 ] Fitting Results: (array([-1.37973592e+02, 3.66300893e+04, -5.53015176e+05]), 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: [235.32898379 405.71948474 643.52183698] Fitting Results: (array([ 1.35849667e+03, -3.54445124e+05, 5.35122909e+06]), 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: [2.30465309 2.30465309 2.30465309] Fitting Results: (array([ 2.30465309e+00, 1.53688182e-08, -1.28098937e-06]), 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: [-21.89773456 -39.50805258 -64.0841893 ] Fitting Results: (array([-1.30071576e+02, 2.78584117e+04, -1.79208520e+06]), 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: [235.32898379 405.71948474 643.52183698] Fitting Results: (array([ 1.28203312e+03, -2.69566340e+05, 1.73410403e+07]), 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: [[2.3046530902437294, 2.304653090213576], [2.304653090230212], [2.304653090181962], [2.304653090190637], [2.304653090196286]] Formation Energy Fits By Size: [[-63.698049857003404, -105.88297302527991], [-82.60944847960246], [-150.10910215331157], [-137.97359246819818], [-130.07157575938328]] Relaxation Volume Fits By Size: [[639.7723706652158, 1047.973081733541], [822.767758241191], [1475.925440111623], [1358.4966691054663], [1282.0331224837262]] [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" 2.304653090213576 "source-unit" "eV" "source-std-uncert-value" 4.74876969757652e-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" 2.8822117894887933 "source-unit" "angstrom" } "host-b" { "source-value" 2.8822117894887933 "source-unit" "angstrom" } "host-c" { "source-value" 2.8822117894887933 "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" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.10334883083572 "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" 2.8822117894887933 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8822117894887933 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8822117894887933 "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" [ "Cr" ] } } { "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" -105.88297302527991 "source-unit" "eV" "source-std-uncert-value" 44.226129128031914 } "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" 2.8822117894887933 "source-unit" "angstrom" } "host-b" { "source-value" 2.8822117894887933 "source-unit" "angstrom" } "host-c" { "source-value" 2.8822117894887933 "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" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.10334883083572 "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" 2.8822117894887933 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8822117894887933 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8822117894887933 "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" [ "Cr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1047.973081733541 "source-unit" "angstrom^3" "source-std-uncert-value" 427.9523583781725 } "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" 2.8822117894887933 "source-unit" "angstrom" } "host-b" { "source-value" 2.8822117894887933 "source-unit" "angstrom" } "host-c" { "source-value" 2.8822117894887933 "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" [ "Cr" ] } } ]