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: W bcc LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [3.56622176617384] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[17.83110883 0. 0. ] [ 0. 17.83110883 0. ] [ 0. 0. 17.83110883]] Unrelaxed Cell Vector: [17.8311088308692, 0.0, 17.8311088308692, 0.0, 0.0, 17.8311088308692] Unrelaxed Cell Energy: -13659.026540438208 Energy of Unrelaxed Cell With Vacancy: -13659.026540438208 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:04 -13549.754328* 11.8388 FIRE: 1 18:33:04 -13554.387661* 6.5373 FIRE: 2 18:33:04 -13558.018990* 3.6682 FIRE: 3 18:33:04 -13560.899323* 3.0883 FIRE: 4 18:33:04 -13563.326673* 2.1034 FIRE: 5 18:33:04 -13565.319704* 2.0170 FIRE: 6 18:33:04 -13566.587684* 1.7744 FIRE: 7 18:33:04 -13567.036452* 1.4953 FIRE: 8 18:33:04 -13567.310002* 0.9278 FIRE: 9 18:33:04 -13567.456678* 1.1664 FIRE: 10 18:33:04 -13567.490247* 0.9933 FIRE: 11 18:33:04 -13567.533727* 0.6833 FIRE: 12 18:33:04 -13567.562580* 0.3729 FIRE: 13 18:33:04 -13567.575900* 0.6054 FIRE: 14 18:33:04 -13567.590397* 0.6440 FIRE: 15 18:33:04 -13567.613362* 0.5542 FIRE: 16 18:33:04 -13567.635953* 0.3265 FIRE: 17 18:33:04 -13567.646637* 0.2847 FIRE: 18 18:33:04 -13567.647543* 0.2648 FIRE: 19 18:33:04 -13567.649099* 0.2266 FIRE: 20 18:33:04 -13567.650877* 0.1732 FIRE: 21 18:33:04 -13567.652428* 0.1431 FIRE: 22 18:33:04 -13567.653451* 0.1793 FIRE: 23 18:33:04 -13567.653939* 0.2040 FIRE: 24 18:33:04 -13567.654160* 0.2063 FIRE: 25 18:33:04 -13567.654452* 0.1838 FIRE: 26 18:33:04 -13567.655036* 0.1352 FIRE: 27 18:33:04 -13567.655904* 0.1142 FIRE: 28 18:33:04 -13567.656754* 0.0953 FIRE: 29 18:33:04 -13567.657211* 0.0877 FIRE: 30 18:33:04 -13567.657329* 0.1159 FIRE: 31 18:33:04 -13567.657426* 0.1086 FIRE: 32 18:33:04 -13567.657598* 0.0946 FIRE: 33 18:33:04 -13567.657806* 0.0749 FIRE: 34 18:33:04 -13567.658005* 0.0511 FIRE: 35 18:33:04 -13567.658158* 0.0317 FIRE: 36 18:33:04 -13567.658248* 0.0272 FIRE: 37 18:33:04 -13567.658287* 0.0347 FIRE: 38 18:33:04 -13567.658308* 0.0415 FIRE: 39 18:33:04 -13567.658314* 0.0411 FIRE: 40 18:33:04 -13567.658326* 0.0402 FIRE: 41 18:33:04 -13567.658343* 0.0388 FIRE: 42 18:33:04 -13567.658364* 0.0371 FIRE: 43 18:33:05 -13567.658388* 0.0350 FIRE: 44 18:33:05 -13567.658413* 0.0326 FIRE: 45 18:33:05 -13567.658437* 0.0299 FIRE: 46 18:33:05 -13567.658462* 0.0266 FIRE: 47 18:33:05 -13567.658485* 0.0228 FIRE: 48 18:33:05 -13567.658506* 0.0187 FIRE: 49 18:33:05 -13567.658524* 0.0231 FIRE: 50 18:33:05 -13567.658540* 0.0267 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -454.2979336471435 Energy of Supercell: -13659.026540438208 Unrelaxed Cell Volume: 5669.37327437337 Current Relaxed Cell Volume: 5552.102393588259 Current Relaxation Volume: 117.27088078511133 Current Cell: [[ 1.58663329e+01 0.00000000e+00 0.00000000e+00] [-2.53610223e-03 2.20548615e+01 0.00000000e+00] [-2.83329462e-03 -1.92092526e-03 1.58663332e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:08 -14058.688368* 74.8873 FIRE: 1 18:35:08 -14098.032654* 38.4653 FIRE: 2 18:35:08 -14122.580142* 24.0107 FIRE: 3 18:35:08 -14138.294757* 19.0317 FIRE: 4 18:35:08 -14148.231587* 12.9278 FIRE: 5 18:35:09 -14153.839778* 11.6876 FIRE: 6 18:35:09 -14155.807525* 11.2567 FIRE: 7 18:35:09 -14161.436938* 5.0958 FIRE: 8 18:35:09 -14161.394591* 7.9775 FIRE: 9 18:35:09 -14162.249815* 6.5077 FIRE: 10 18:35:09 -14163.275071* 3.9047 FIRE: 11 18:35:09 -14163.726468* 2.4991 FIRE: 12 18:35:09 -14163.559995* 4.2264 FIRE: 13 18:35:09 -14163.618277* 4.0268 FIRE: 14 18:35:09 -14163.721526* 3.6408 FIRE: 15 18:35:09 -14163.846640* 3.0936 FIRE: 16 18:35:09 -14163.966900* 2.4218 FIRE: 17 18:35:09 -14164.059374* 1.6730 FIRE: 18 18:35:09 -14164.112387* 1.1244 FIRE: 19 18:35:09 -14164.131531* 1.3980 FIRE: 20 18:35:09 -14164.133417* 1.3872 FIRE: 21 18:35:09 -14164.137110* 1.3658 FIRE: 22 18:35:09 -14164.142456* 1.3342 FIRE: 23 18:35:09 -14164.149238* 1.2929 FIRE: 24 18:35:09 -14164.157194* 1.2426 FIRE: 25 18:35:09 -14164.166037* 1.1843 FIRE: 26 18:35:09 -14164.175477* 1.1193 FIRE: 27 18:35:10 -14164.186292* 1.0411 FIRE: 28 18:35:10 -14164.198348* 0.9495 FIRE: 29 18:35:10 -14164.211465* 0.8458 FIRE: 30 18:35:10 -14164.225522* 0.7950 FIRE: 31 18:35:10 -14164.240591* 0.8238 FIRE: 32 18:35:10 -14164.257043* 0.8657 FIRE: 33 18:35:10 -14164.275453* 0.8706 FIRE: 34 18:35:10 -14164.296203* 0.8241 FIRE: 35 18:35:10 -14164.318825* 0.7136 FIRE: 36 18:35:10 -14164.341388* 0.5323 FIRE: 37 18:35:10 -14164.360592* 0.2875 FIRE: 38 18:35:10 -14164.373333* 0.2474 FIRE: 39 18:35:10 -14164.378749* 0.2221 FIRE: 40 18:35:10 -14164.377463* 0.3127 FIRE: 41 18:35:10 -14164.377838* 0.3031 FIRE: 42 18:35:10 -14164.378527* 0.2843 FIRE: 43 18:35:10 -14164.379422* 0.2570 FIRE: 44 18:35:10 -14164.380392* 0.2227 FIRE: 45 18:35:10 -14164.381316* 0.1828 FIRE: 46 18:35:10 -14164.382116* 0.1399 FIRE: 47 18:35:11 -14164.382777* 0.1095 FIRE: 48 18:35:11 -14164.383398* 0.1277 FIRE: 49 18:35:11 -14164.384044* 0.1396 FIRE: 50 18:35:11 -14164.384787* 0.1362 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -567.328428 Iterations: 662 Function evaluations: 1110 Current VFE: -567.3284281528886 Energy of Supercell: -13659.026540438208 Unrelaxed Cell Volume: 5669.37327437337 Current Relaxed Cell Volume: 5528.505818028133 Current Relaxation Volume: 140.86745634523686 Current Cell: [[ 1.57539738e+01 0.00000000e+00 0.00000000e+00] [ 3.46194144e-05 2.22755032e+01 0.00000000e+00] [-1.42225130e-04 2.07205718e-05 1.57539741e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:37:07 -14171.718862* 1.7981 FIRE: 1 18:37:07 -14171.702873* 1.9550 FIRE: 2 18:37:07 -14171.767356* 0.8913 FIRE: 3 18:37:07 -14171.771179* 0.6985 FIRE: 4 18:37:07 -14171.775094* 0.3704 FIRE: 5 18:37:07 -14171.776227* 0.2537 FIRE: 6 18:37:07 -14171.776463* 0.2389 FIRE: 7 18:37:07 -14171.776874* 0.2106 FIRE: 8 18:37:07 -14171.777358* 0.1714 FIRE: 9 18:37:07 -14171.777808* 0.1251 FIRE: 10 18:37:07 -14171.778156* 0.1610 FIRE: 11 18:37:07 -14171.778399* 0.1875 FIRE: 12 18:37:07 -14171.778599* 0.1986 FIRE: 13 18:37:08 -14171.778852* 0.1905 FIRE: 14 18:37:08 -14171.779209* 0.1587 FIRE: 15 18:37:08 -14171.779648* 0.1227 FIRE: 16 18:37:08 -14171.780047* 0.0983 FIRE: 17 18:37:08 -14171.780264* 0.0671 FIRE: 18 18:37:08 -14171.780363* 0.1103 FIRE: 19 18:37:08 -14171.780521* 0.1119 FIRE: 20 18:37:08 -14171.780686* 0.0596 FIRE: 21 18:37:08 -14171.780583* 0.0594 FIRE: 22 18:37:08 -14171.780604* 0.0533 FIRE: 23 18:37:08 -14171.780638* 0.0418 FIRE: 24 18:37:08 -14171.780673* 0.0265 FIRE: 25 18:37:08 -14171.780699* 0.0242 FIRE: 26 18:37:08 -14171.780712* 0.0374 FIRE: 27 18:37:08 -14171.780721* 0.0454 FIRE: 28 18:37:08 -14171.780734* 0.0472 FIRE: 29 18:37:08 -14171.780756* 0.0419 FIRE: 30 18:37:08 -14171.780782* 0.0288 FIRE: 31 18:37:09 -14171.780801* 0.0114 FIRE: 32 18:37:09 -14171.780802* 0.0169 FIRE: 33 18:37:09 -14171.780803* 0.0159 FIRE: 34 18:37:09 -14171.780806* 0.0139 FIRE: 35 18:37:09 -14171.780808* 0.0122 FIRE: 36 18:37:09 -14171.780811* 0.0101 FIRE: 37 18:37:09 -14171.780813* 0.0078 FIRE: 38 18:37:09 -14171.780814* 0.0069 FIRE: 39 18:37:09 -14171.780815* 0.0080 FIRE: 40 18:37:09 -14171.780815* 0.0092 FIRE: 41 18:37:09 -14171.780816* 0.0102 FIRE: 42 18:37:09 -14171.780817* 0.0098 FIRE: 43 18:37:09 -14171.780819* 0.0077 FIRE: 44 18:37:09 -14171.780820* 0.0040 FIRE: 45 18:37:09 -14171.780821* 0.0044 FIRE: 46 18:37:09 -14171.780821* 0.0043 FIRE: 47 18:37:09 -14171.780821* 0.0041 FIRE: 48 18:37:09 -14171.780821* 0.0037 FIRE: 49 18:37:09 -14171.780821* 0.0033 FIRE: 50 18:37:09 -14171.780822* 0.0029 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -567.391024 Iterations: 334 Function evaluations: 611 Current VFE: -567.3910237159271 Energy of Supercell: -13659.026540438208 Unrelaxed Cell Volume: 5669.37327437337 Current Relaxed Cell Volume: 5528.470894369458 Current Relaxation Volume: 140.90238000391219 Current Cell: [[ 1.57530728e+01 0.00000000e+00 0.00000000e+00] [ 6.16455257e-05 2.22779112e+01 0.00000000e+00] [-2.10582056e-05 2.09564990e-05 1.57530728e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:37:39 -14171.781458* 0.0158 FIRE: 1 18:37:39 -14171.781457* 0.0194 FIRE: 2 18:37:39 -14171.781463* 0.0092 FIRE: 3 18:37:39 -14171.781464* 0.0068 FIRE: 4 18:37:39 -14171.781464* 0.0027 FIRE: 5 18:37:39 -14171.781464* 0.0028 FIRE: 6 18:37:39 -14171.781464* 0.0026 FIRE: 7 18:37:39 -14171.781465* 0.0022 FIRE: 8 18:37:39 -14171.781465* 0.0016 FIRE: 9 18:37:39 -14171.781465* 0.0010 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: -567.391031 Iterations: 329 Function evaluations: 612 Current VFE: -567.3910309099574 Energy of Supercell: -13659.026540438208 Unrelaxed Cell Volume: 5669.37327437337 Current Relaxed Cell Volume: 5528.470875557187 Current Relaxation Volume: 140.90239881618254 Current Cell: [[ 1.57530645e+01 0.00000000e+00 0.00000000e+00] [ 2.96310747e-08 2.22779344e+01 0.00000000e+00] [-6.82175832e-07 8.19348861e-08 1.57530646e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:38:08 -14171.781465* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -567.391031 Iterations: 117 Function evaluations: 277 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:38:18 -14171.781465* 0.0010 FIRE: 1 18:38:18 -14171.781465* 0.0026 FIRE: 2 18:38:18 -14171.781465* 0.0014 FIRE: 3 18:38:18 -14171.781465* 0.0009 FIRE: 4 18:38:18 -14171.781465* 0.0003 FIRE: 5 18:38:19 -14171.781465* 0.0006 FIRE: 6 18:38:19 -14171.781465* 0.0005 FIRE: 7 18:38:19 -14171.781465* 0.0004 FIRE: 8 18:38:19 -14171.781465* 0.0003 FIRE: 9 18:38:19 -14171.781465* 0.0002 FIRE: 10 18:38:19 -14171.781465* 0.0001 FIRE: 11 18:38:19 -14171.781465* 0.0001 FIRE: 12 18:38:19 -14171.781465* 0.0001 FIRE: 13 18:38:19 -14171.781465* 0.0001 FIRE: 14 18:38:19 -14171.781465* 0.0001 FIRE: 15 18:38:19 -14171.781465* 0.0001 FIRE: 16 18:38:19 -14171.781465* 0.0001 FIRE: 17 18:38:19 -14171.781465* 0.0001 FIRE: 18 18:38:19 -14171.781465* 0.0001 FIRE: 19 18:38:19 -14171.781465* 0.0001 FIRE: 20 18:38:19 -14171.781465* 0.0001 Optimization terminated successfully. Current function value: -567.391031 Iterations: 166 Function evaluations: 402 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -567.3910310249157 Vacancy Formation Energy (unrelaxed): 54.63610616169535 Unrelaxed Cell Volume: 5669.37327437337 Relaxed Cell Volume: 5528.470875557187 Relaxation Volume: 140.90239881618254 Relaxed Cell Vector: [15.753064467046414, 2.974687074646982e-08, 22.277934878429612, -6.89816639558134e-07, 8.285343497652662e-08, 15.75306461019383] Unrelaxed Cell Vector: [17.8311088308692, 0.0, 17.8311088308692, 0.0, 0.0, 17.8311088308692] Relaxed Cell: [[ 1.57530645e+01 0.00000000e+00 0.00000000e+00] [ 2.97468707e-08 2.22779349e+01 0.00000000e+00] [-6.89816640e-07 8.28534350e-08 1.57530646e+01]] Unrelaxed Cell: [[17.83110883 0. 0. ] [ 0. 17.83110883 0. ] [ 0. 0. 17.83110883]] Supercell Size: 6 Unrelaxed Cell: [[21.3973306 0. 0. ] [ 0. 21.3973306 0. ] [ 0. 0. 21.3973306]] Unrelaxed Cell Vector: [21.39733059704304, 0.0, 21.39733059704304, 0.0, 0.0, 21.39733059704304] Unrelaxed Cell Energy: -23602.797861888022 Energy of Unrelaxed Cell With Vacancy: -23602.797861888022 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:38:33 -23493.525650* 11.8388 FIRE: 1 18:38:33 -23498.159056* 6.5374 FIRE: 2 18:38:33 -23501.789788* 3.6692 FIRE: 3 18:38:33 -23504.668840* 3.0981 FIRE: 4 18:38:33 -23507.093504* 2.0251 FIRE: 5 18:38:33 -23509.160910* 2.0380 FIRE: 6 18:38:33 -23511.097640* 1.7939 FIRE: 7 18:38:33 -23512.905178* 1.8360 FIRE: 8 18:38:33 -23514.353272* 1.9266 FIRE: 9 18:38:33 -23515.315321* 1.4226 FIRE: 10 18:38:33 -23515.706539* 2.0407 FIRE: 11 18:38:33 -23516.034863* 0.7735 FIRE: 12 18:38:33 -23516.275312* 0.8414 FIRE: 13 18:38:33 -23516.411424* 0.8175 FIRE: 14 18:38:33 -23516.449580* 0.6620 FIRE: 15 18:38:33 -23516.496263* 0.4005 FIRE: 16 18:38:33 -23516.529185* 0.3017 FIRE: 17 18:38:33 -23516.549587* 0.2519 FIRE: 18 18:38:33 -23516.558735* 0.3047 FIRE: 19 18:38:33 -23516.560428* 0.2957 FIRE: 20 18:38:33 -23516.563526* 0.2783 FIRE: 21 18:38:33 -23516.567534* 0.2530 FIRE: 22 18:38:33 -23516.571901* 0.2211 FIRE: 23 18:38:33 -23516.576173* 0.1843 FIRE: 24 18:38:33 -23516.580105* 0.1450 FIRE: 25 18:38:33 -23516.583662* 0.1438 FIRE: 26 18:38:33 -23516.587256* 0.1274 FIRE: 27 18:38:33 -23516.590908* 0.1028 FIRE: 28 18:38:33 -23516.594614* 0.0896 FIRE: 29 18:38:33 -23516.598426* 0.1011 FIRE: 30 18:38:33 -23516.602572* 0.1079 FIRE: 31 18:38:33 -23516.607163* 0.0952 FIRE: 32 18:38:33 -23516.611640* 0.0654 FIRE: 33 18:38:33 -23516.614920* 0.0611 FIRE: 34 18:38:33 -23516.616196* 0.0686 FIRE: 35 18:38:33 -23516.616307* 0.0653 FIRE: 36 18:38:33 -23516.616499* 0.0590 FIRE: 37 18:38:33 -23516.616721* 0.0505 FIRE: 38 18:38:34 -23516.616933* 0.0408 FIRE: 39 18:38:34 -23516.617112* 0.0354 FIRE: 40 18:38:34 -23516.617263* 0.0383 FIRE: 41 18:38:34 -23516.617398* 0.0375 FIRE: 42 18:38:34 -23516.617538* 0.0322 FIRE: 43 18:38:34 -23516.617679* 0.0317 FIRE: 44 18:38:34 -23516.617825* 0.0343 FIRE: 45 18:38:34 -23516.617986* 0.0300 FIRE: 46 18:38:34 -23516.618157* 0.0179 FIRE: 47 18:38:34 -23516.618279* 0.0109 FIRE: 48 18:38:34 -23516.618295* 0.0184 FIRE: 49 18:38:34 -23516.618303* 0.0173 FIRE: 50 18:38:34 -23516.618316* 0.0152 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -796.434981 Iterations: 493 Function evaluations: 876 Current VFE: -796.4349806292521 Energy of Supercell: -23602.797861888022 Unrelaxed Cell Volume: 9796.67701811719 Current Relaxed Cell Volume: 9604.319584927138 Current Relaxation Volume: 192.3574331900527 Current Cell: [[ 1.90574271e+01 0.00000000e+00 0.00000000e+00] [-8.62444005e-04 1.90574278e+01 0.00000000e+00] [-4.47999065e-03 -1.88790881e-03 2.64446640e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:39:21 -24344.596736* 95.8058 FIRE: 1 18:39:21 -24401.988433* 52.7164 FIRE: 2 18:39:21 -24442.657368* 28.3337 FIRE: 3 18:39:21 -24473.141965* 25.7543 FIRE: 4 18:39:21 -24496.746233* 23.0211 FIRE: 5 18:39:21 -24514.977391* 19.1473 FIRE: 6 18:39:21 -24528.464529* 14.1431 FIRE: 7 18:39:21 -24537.516869* 10.6261 FIRE: 8 18:39:21 -24542.478103* 12.6108 FIRE: 9 18:39:21 -24543.785686* 15.5981 FIRE: 10 18:39:21 -24551.699778* 6.1129 FIRE: 11 18:39:21 -24552.340273* 6.3823 FIRE: 12 18:39:21 -24553.211944* 3.7925 FIRE: 13 18:39:21 -24554.131726* 2.5674 FIRE: 14 18:39:21 -24554.453046* 3.9040 FIRE: 15 18:39:21 -24554.500744* 3.5581 FIRE: 16 18:39:21 -24554.582359* 2.9050 FIRE: 17 18:39:21 -24554.676324* 2.0217 FIRE: 18 18:39:21 -24554.763004* 1.4296 FIRE: 19 18:39:21 -24554.834222* 1.5973 FIRE: 20 18:39:21 -24554.896361* 1.9538 FIRE: 21 18:39:21 -24554.962319* 2.0745 FIRE: 22 18:39:21 -24555.048755* 1.9009 FIRE: 23 18:39:21 -24555.154174* 1.4035 FIRE: 24 18:39:21 -24555.258947* 1.1047 FIRE: 25 18:39:21 -24555.336350* 1.4909 FIRE: 26 18:39:21 -24555.382576* 1.2108 FIRE: 27 18:39:21 -24555.408999* 0.9586 FIRE: 28 18:39:21 -24555.404183* 1.0299 FIRE: 29 18:39:22 -24555.406890* 0.9412 FIRE: 30 18:39:22 -24555.411576* 0.7734 FIRE: 31 18:39:22 -24555.417050* 0.5448 FIRE: 32 18:39:22 -24555.422112* 0.2830 FIRE: 33 18:39:22 -24555.426031* 0.2386 FIRE: 34 18:39:22 -24555.428841* 0.2593 FIRE: 35 18:39:22 -24555.431159* 0.3206 FIRE: 36 18:39:22 -24555.433891* 0.3686 FIRE: 37 18:39:22 -24555.437383* 0.3161 FIRE: 38 18:39:22 -24555.441361* 0.2536 FIRE: 39 18:39:22 -24555.444939* 0.2139 FIRE: 40 18:39:22 -24555.447139* 0.1807 FIRE: 41 18:39:22 -24555.447362* 0.1960 FIRE: 42 18:39:22 -24555.447491* 0.1798 FIRE: 43 18:39:22 -24555.447718* 0.1486 FIRE: 44 18:39:22 -24555.447984* 0.1051 FIRE: 45 18:39:22 -24555.448228* 0.0709 FIRE: 46 18:39:22 -24555.448397* 0.0527 FIRE: 47 18:39:22 -24555.448472* 0.0538 FIRE: 48 18:39:22 -24555.448477* 0.0924 FIRE: 49 18:39:22 -24555.448482* 0.0909 FIRE: 50 18:39:22 -24555.448491* 0.0879 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1023.233072 Iterations: 509 Function evaluations: 885 Current VFE: -1023.2330716196229 Energy of Supercell: -23602.797861888022 Unrelaxed Cell Volume: 9796.67701811719 Current Relaxed Cell Volume: 9553.835306504618 Current Relaxation Volume: 242.8417116125729 Current Cell: [[ 1.89048222e+01 0.00000000e+00 0.00000000e+00] [-2.24692759e-03 1.89048227e+01 0.00000000e+00] [-3.58194417e-04 -1.00788693e-03 2.67320671e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:40:06 -24571.394827* 2.0155 FIRE: 1 18:40:06 -24571.380177* 2.2283 FIRE: 2 18:40:06 -24571.468390* 1.1184 FIRE: 3 18:40:06 -24571.473713* 0.8607 FIRE: 4 18:40:06 -24571.479085* 0.4255 FIRE: 5 18:40:06 -24571.480520* 0.3431 FIRE: 6 18:40:06 -24571.480865* 0.3231 FIRE: 7 18:40:06 -24571.481470* 0.2848 FIRE: 8 18:40:06 -24571.482193* 0.2318 FIRE: 9 18:40:06 -24571.482886* 0.1700 FIRE: 10 18:40:06 -24571.483452* 0.1947 FIRE: 11 18:40:06 -24571.483889* 0.2408 FIRE: 12 18:40:06 -24571.484278* 0.2654 FIRE: 13 18:40:06 -24571.484769* 0.2633 FIRE: 14 18:40:06 -24571.485445* 0.2271 FIRE: 15 18:40:06 -24571.486282* 0.1535 FIRE: 16 18:40:06 -24571.487102* 0.1187 FIRE: 17 18:40:06 -24571.487683* 0.0760 FIRE: 18 18:40:06 -24571.488077* 0.1354 FIRE: 19 18:40:06 -24571.488523* 0.1315 FIRE: 20 18:40:06 -24571.488903* 0.0483 FIRE: 21 18:40:06 -24571.488788* 0.0676 FIRE: 22 18:40:06 -24571.488823* 0.0607 FIRE: 23 18:40:07 -24571.488878* 0.0483 FIRE: 24 18:40:07 -24571.488933* 0.0322 FIRE: 25 18:40:07 -24571.488971* 0.0225 FIRE: 26 18:40:07 -24571.488989* 0.0411 FIRE: 27 18:40:07 -24571.488999* 0.0581 FIRE: 28 18:40:07 -24571.489015* 0.0649 FIRE: 29 18:40:07 -24571.489049* 0.0604 FIRE: 30 18:40:07 -24571.489096* 0.0431 FIRE: 31 18:40:07 -24571.489135* 0.0141 FIRE: 32 18:40:07 -24571.489145* 0.0205 FIRE: 33 18:40:07 -24571.489146* 0.0194 FIRE: 34 18:40:07 -24571.489149* 0.0173 FIRE: 35 18:40:07 -24571.489153* 0.0144 FIRE: 36 18:40:07 -24571.489156* 0.0108 FIRE: 37 18:40:07 -24571.489159* 0.0069 FIRE: 38 18:40:07 -24571.489160* 0.0051 FIRE: 39 18:40:07 -24571.489161* 0.0092 FIRE: 40 18:40:07 -24571.489161* 0.0124 FIRE: 41 18:40:07 -24571.489161* 0.0121 FIRE: 42 18:40:07 -24571.489161* 0.0117 FIRE: 43 18:40:07 -24571.489162* 0.0111 FIRE: 44 18:40:07 -24571.489162* 0.0103 FIRE: 45 18:40:07 -24571.489162* 0.0093 FIRE: 46 18:40:07 -24571.489163* 0.0081 FIRE: 47 18:40:07 -24571.489163* 0.0069 FIRE: 48 18:40:07 -24571.489164* 0.0055 FIRE: 49 18:40:07 -24571.489164* 0.0049 FIRE: 50 18:40:07 -24571.489165* 0.0043 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1023.328570 Iterations: 541 Function evaluations: 929 Current VFE: -1023.328569912599 Energy of Supercell: -23602.797861888022 Unrelaxed Cell Volume: 9796.67701811719 Current Relaxed Cell Volume: 9553.798823999134 Current Relaxation Volume: 242.87819411805685 Current Cell: [[ 1.89040211e+01 0.00000000e+00 0.00000000e+00] [-1.52933989e-05 1.89040202e+01 0.00000000e+00] [-1.25756709e-06 -2.33812816e-06 2.67342329e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:40:52 -24571.490326* 0.0173 FIRE: 1 18:40:52 -24571.490326* 0.0202 FIRE: 2 18:40:52 -24571.490332* 0.0072 FIRE: 3 18:40:52 -24571.490332* 0.0056 FIRE: 4 18:40:52 -24571.490333* 0.0028 FIRE: 5 18:40:52 -24571.490333* 0.0026 FIRE: 6 18:40:52 -24571.490333* 0.0031 FIRE: 7 18:40:52 -24571.490333* 0.0028 FIRE: 8 18:40:52 -24571.490333* 0.0020 FIRE: 9 18:40:52 -24571.490334* 0.0031 FIRE: 10 18:40:52 -24571.490334* 0.0036 FIRE: 11 18:40:52 -24571.490334* 0.0034 FIRE: 12 18:40:52 -24571.490334* 0.0029 FIRE: 13 18:40:52 -24571.490334* 0.0023 FIRE: 14 18:40:52 -24571.490334* 0.0016 FIRE: 15 18:40:52 -24571.490334* 0.0009 Relaxation Completed. Steps: 15 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1023.328578 Iterations: 167 Function evaluations: 360 Current VFE: -1023.3285781569939 Energy of Supercell: -23602.797861888022 Unrelaxed Cell Volume: 9796.67701811719 Current Relaxed Cell Volume: 9553.799130301728 Current Relaxation Volume: 242.8778878154626 Current Cell: [[ 1.89040190e+01 0.00000000e+00 0.00000000e+00] [-9.87428259e-07 1.89040190e+01 0.00000000e+00] [-1.69081196e-06 -2.96482599e-06 2.67342383e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:41:09 -24571.490334* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1023.328578 Iterations: 119 Function evaluations: 279 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:41:23 -24571.490334* 0.0009 FIRE: 1 18:41:23 -24571.490334* 0.0025 FIRE: 2 18:41:23 -24571.490334* 0.0009 FIRE: 3 18:41:23 -24571.490334* 0.0007 FIRE: 4 18:41:23 -24571.490334* 0.0004 FIRE: 5 18:41:23 -24571.490334* 0.0006 FIRE: 6 18:41:23 -24571.490334* 0.0006 FIRE: 7 18:41:23 -24571.490334* 0.0005 FIRE: 8 18:41:23 -24571.490334* 0.0004 FIRE: 9 18:41:23 -24571.490334* 0.0003 FIRE: 10 18:41:23 -24571.490334* 0.0002 FIRE: 11 18:41:23 -24571.490334* 0.0002 FIRE: 12 18:41:23 -24571.490334* 0.0003 FIRE: 13 18:41:23 -24571.490334* 0.0003 FIRE: 14 18:41:23 -24571.490334* 0.0003 FIRE: 15 18:41:23 -24571.490334* 0.0002 FIRE: 16 18:41:23 -24571.490334* 0.0001 FIRE: 17 18:41:23 -24571.490334* 0.0002 FIRE: 18 18:41:23 -24571.490334* 0.0002 FIRE: 19 18:41:23 -24571.490334* 0.0002 FIRE: 20 18:41:23 -24571.490334* 0.0001 Optimization terminated successfully. Current function value: -1023.328578 Iterations: 174 Function evaluations: 409 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -1023.3285783238207 Vacancy Formation Energy (unrelaxed): 54.63610616181177 Unrelaxed Cell Volume: 9796.67701811719 Relaxed Cell Volume: 9553.799130301728 Relaxation Volume: 242.8778878154626 Relaxed Cell Vector: [18.904018030349683, -1.0267817545895884e-06, 18.904018154535123, -1.7245884220615927e-06, -2.7983940938687007e-06, 26.734240213070443] Unrelaxed Cell Vector: [21.39733059704304, 0.0, 21.39733059704304, 0.0, 0.0, 21.39733059704304] Relaxed Cell: [[ 1.89040180e+01 0.00000000e+00 0.00000000e+00] [-1.02678175e-06 1.89040182e+01 0.00000000e+00] [-1.72458842e-06 -2.79839409e-06 2.67342402e+01]] Unrelaxed Cell: [[21.3973306 0. 0. ] [ 0. 21.3973306 0. ] [ 0. 0. 21.3973306]] Supercell Size: 7 Unrelaxed Cell: [[24.96355236 0. 0. ] [ 0. 24.96355236 0. ] [ 0. 0. 24.96355236]] Unrelaxed Cell Vector: [24.96355236321688, 0.0, 24.96355236321688, 0.0, 0.0, 24.96355236321688] Unrelaxed Cell Energy: -37480.36882698584 Energy of Unrelaxed Cell With Vacancy: -37480.36882698584 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:41:43 -37371.096615* 11.8388 FIRE: 1 18:41:43 -37375.730020* 6.5374 FIRE: 2 18:41:43 -37379.360696* 3.6692 FIRE: 3 18:41:43 -37382.239368* 3.0986 FIRE: 4 18:41:43 -37384.663264* 2.0278 FIRE: 5 18:41:43 -37386.729928* 2.0416 FIRE: 6 18:41:44 -37388.676875* 1.7952 FIRE: 7 18:41:44 -37390.723954* 1.8304 FIRE: 8 18:41:44 -37392.993339* 1.9429 FIRE: 9 18:41:44 -37395.200451* 1.8740 FIRE: 10 18:41:44 -37397.073195* 1.9079 FIRE: 11 18:41:44 -37398.666848* 1.5479 FIRE: 12 18:41:44 -37400.105412* 1.6546 FIRE: 13 18:41:44 -37401.497875* 1.1714 FIRE: 14 18:41:44 -37402.800815* 0.8584 FIRE: 15 18:41:44 -37403.871934* 0.7085 FIRE: 16 18:41:44 -37404.537512* 0.5527 FIRE: 17 18:41:44 -37404.796517* 0.9042 FIRE: 18 18:41:44 -37404.690423* 1.7875 FIRE: 19 18:41:44 -37404.851006* 2.1804 FIRE: 20 18:41:44 -37405.025710* 0.9094 FIRE: 21 18:41:44 -37405.048325* 0.7766 FIRE: 22 18:41:44 -37405.059944* 0.6159 FIRE: 23 18:41:44 -37405.076949* 0.3602 FIRE: 24 18:41:44 -37405.090814* 0.2143 FIRE: 25 18:41:44 -37405.096610* 0.4250 FIRE: 26 18:41:44 -37405.097445* 0.6898 FIRE: 27 18:41:44 -37405.098439* 0.6681 FIRE: 28 18:41:44 -37405.100314* 0.6256 FIRE: 29 18:41:44 -37405.102869* 0.5641 FIRE: 30 18:41:44 -37405.105843* 0.4865 FIRE: 31 18:41:44 -37405.108963* 0.3966 FIRE: 32 18:41:44 -37405.112003* 0.2993 FIRE: 33 18:41:44 -37405.114830* 0.2008 FIRE: 34 18:41:44 -37405.117709* 0.1941 FIRE: 35 18:41:44 -37405.120778* 0.1904 FIRE: 36 18:41:44 -37405.124413* 0.1913 FIRE: 37 18:41:44 -37405.129166* 0.2121 FIRE: 38 18:41:44 -37405.135555* 0.2120 FIRE: 39 18:41:44 -37405.143755* 0.1865 FIRE: 40 18:41:44 -37405.153375* 0.1690 FIRE: 41 18:41:44 -37405.163756* 0.1696 FIRE: 42 18:41:44 -37405.175000* 0.2646 FIRE: 43 18:41:44 -37405.188389* 0.2737 FIRE: 44 18:41:44 -37405.204627* 0.1697 FIRE: 45 18:41:44 -37405.222281* 0.1305 FIRE: 46 18:41:44 -37405.240748* 0.1694 FIRE: 47 18:41:45 -37405.261657* 0.1485 FIRE: 48 18:41:45 -37405.282647* 0.1456 FIRE: 49 18:41:45 -37405.303082* 0.1376 FIRE: 50 18:41:45 -37405.321609* 0.1200 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1105.461754 Iterations: 600 Function evaluations: 1021 Current VFE: -1105.4617541450862 Energy of Supercell: -37480.36882698584 Unrelaxed Cell Volume: 15556.760264880542 Current Relaxed Cell Volume: 15301.84416742212 Current Relaxation Volume: 254.91609745842288 Current Cell: [[ 3.06703641e+01 0.00000000e+00 0.00000000e+00] [-5.97074450e-05 2.23363611e+01 0.00000000e+00] [ 1.17191106e-04 -6.87822149e-06 2.23363610e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:43:01 -38531.194475* 116.0441 FIRE: 1 18:43:01 -38619.401483* 70.3713 FIRE: 2 18:43:01 -38690.172498* 42.3634 FIRE: 3 18:43:01 -38749.221812* 35.7726 FIRE: 4 18:43:01 -38799.643402* 34.0602 FIRE: 5 18:43:01 -38843.105221* 31.7273 FIRE: 6 18:43:01 -38880.506576* 28.7592 FIRE: 7 18:43:01 -38912.363799* 25.1938 FIRE: 8 18:43:01 -38939.083084* 21.1057 FIRE: 9 18:43:01 -38960.994703* 16.6058 FIRE: 10 18:43:01 -38978.426860* 11.8247 FIRE: 11 18:43:01 -38991.717157* 9.2423 FIRE: 12 18:43:01 -39001.223359* 11.8251 FIRE: 13 18:43:01 -39007.315333* 12.4546 FIRE: 14 18:43:01 -39010.392585* 11.2033 FIRE: 15 18:43:01 -39010.894419* 10.9823 FIRE: 16 18:43:01 -39019.801665* 4.2940 FIRE: 17 18:43:01 -39021.723130* 5.5010 FIRE: 18 18:43:01 -39023.263407* 3.4646 FIRE: 19 18:43:02 -39023.279427* 5.1511 FIRE: 20 18:43:02 -39023.727301* 3.6274 FIRE: 21 18:43:02 -39024.159743* 1.2158 FIRE: 22 18:43:02 -39024.230772* 2.2912 FIRE: 23 18:43:02 -39024.258107* 2.1566 FIRE: 24 18:43:02 -39024.305929* 1.9008 FIRE: 25 18:43:02 -39024.362970* 1.5523 FIRE: 26 18:43:02 -39024.417695* 1.1598 FIRE: 27 18:43:02 -39024.463003* 0.9713 FIRE: 28 18:43:02 -39024.499550* 1.4204 FIRE: 29 18:43:02 -39024.534445* 1.7224 FIRE: 30 18:43:02 -39024.580387* 1.8437 FIRE: 31 18:43:02 -39024.644284* 1.7232 FIRE: 32 18:43:02 -39024.724318* 1.3288 FIRE: 33 18:43:02 -39024.806337* 0.6919 FIRE: 34 18:43:02 -39024.872844* 0.5930 FIRE: 35 18:43:02 -39024.924873* 0.7648 FIRE: 36 18:43:02 -39024.975151* 0.6594 FIRE: 37 18:43:02 -39025.012654* 0.2967 FIRE: 38 18:43:02 -39025.012632* 0.4822 FIRE: 39 18:43:02 -39025.015182* 0.4299 FIRE: 40 18:43:02 -39025.019212* 0.3381 FIRE: 41 18:43:02 -39025.023117* 0.2189 FIRE: 42 18:43:02 -39025.025587* 0.1311 FIRE: 43 18:43:02 -39025.026466* 0.2682 FIRE: 44 18:43:02 -39025.026594* 0.2614 FIRE: 45 18:43:02 -39025.026840* 0.2480 FIRE: 46 18:43:02 -39025.027189* 0.2286 FIRE: 47 18:43:02 -39025.027618* 0.2037 FIRE: 48 18:43:02 -39025.028104* 0.1744 FIRE: 49 18:43:02 -39025.028623* 0.1419 FIRE: 50 18:43:02 -39025.029157* 0.1111 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1659.431969 Iterations: 193 Function evaluations: 418 Current VFE: -1659.4319688659598 Energy of Supercell: -37480.36882698584 Unrelaxed Cell Volume: 15556.760264880542 Current Relaxed Cell Volume: 15171.636730829921 Current Relaxation Volume: 385.12353405062095 Current Cell: [[ 3.11880756e+01 0.00000000e+00 0.00000000e+00] [-6.11956590e-05 2.20557554e+01 0.00000000e+00] [ 1.12728205e-04 -7.13870253e-06 2.20557545e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:43:33 -39085.164690* 2.8663 FIRE: 1 18:43:33 -39085.113705* 3.1732 FIRE: 2 18:43:33 -39085.310093* 1.5548 FIRE: 3 18:43:33 -39085.322147* 1.2117 FIRE: 4 18:43:33 -39085.334211* 0.6291 FIRE: 5 18:43:33 -39085.337511* 0.4585 FIRE: 6 18:43:33 -39085.338341* 0.4318 FIRE: 7 18:43:33 -39085.339789* 0.3807 FIRE: 8 18:43:33 -39085.341505* 0.3098 FIRE: 9 18:43:33 -39085.343132* 0.2264 FIRE: 10 18:43:33 -39085.344452* 0.2812 FIRE: 11 18:43:33 -39085.345485* 0.3345 FIRE: 12 18:43:33 -39085.346454* 0.3606 FIRE: 13 18:43:33 -39085.347739* 0.3530 FIRE: 14 18:43:33 -39085.349542* 0.3025 FIRE: 15 18:43:33 -39085.351801* 0.2049 FIRE: 16 18:43:33 -39085.354094* 0.1663 FIRE: 17 18:43:33 -39085.355982* 0.1156 FIRE: 18 18:43:33 -39085.357703* 0.1706 FIRE: 19 18:43:33 -39085.359807* 0.1675 FIRE: 20 18:43:33 -39085.361868* 0.0560 FIRE: 21 18:43:33 -39085.362829* 0.1019 FIRE: 22 18:43:33 -39085.363240* 0.1474 FIRE: 23 18:43:33 -39085.363361* 0.1265 FIRE: 24 18:43:33 -39085.363544* 0.0875 FIRE: 25 18:43:33 -39085.363700* 0.0412 FIRE: 26 18:43:33 -39085.363769* 0.0537 FIRE: 27 18:43:33 -39085.363763* 0.0648 FIRE: 28 18:43:33 -39085.363771* 0.0628 FIRE: 29 18:43:33 -39085.363784* 0.0590 FIRE: 30 18:43:33 -39085.363802* 0.0557 FIRE: 31 18:43:33 -39085.363824* 0.0515 FIRE: 32 18:43:33 -39085.363845* 0.0464 FIRE: 33 18:43:33 -39085.363866* 0.0408 FIRE: 34 18:43:33 -39085.363884* 0.0347 FIRE: 35 18:43:33 -39085.363900* 0.0279 FIRE: 36 18:43:33 -39085.363914* 0.0221 FIRE: 37 18:43:34 -39085.363929* 0.0274 FIRE: 38 18:43:34 -39085.363946* 0.0309 FIRE: 39 18:43:34 -39085.363969* 0.0313 FIRE: 40 18:43:34 -39085.363999* 0.0276 FIRE: 41 18:43:34 -39085.364032* 0.0193 FIRE: 42 18:43:34 -39085.364060* 0.0082 FIRE: 43 18:43:34 -39085.364078* 0.0205 FIRE: 44 18:43:34 -39085.364090* 0.0247 FIRE: 45 18:43:34 -39085.364104* 0.0173 FIRE: 46 18:43:34 -39085.364113* 0.0088 FIRE: 47 18:43:34 -39085.364114* 0.0084 FIRE: 48 18:43:34 -39085.364115* 0.0078 FIRE: 49 18:43:34 -39085.364116* 0.0070 FIRE: 50 18:43:34 -39085.364117* 0.0066 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1659.632165 Iterations: 155 Function evaluations: 353 Current VFE: -1659.632164652765 Energy of Supercell: -37480.36882698584 Unrelaxed Cell Volume: 15556.760264880542 Current Relaxed Cell Volume: 15171.568643156585 Current Relaxation Volume: 385.1916217239577 Current Cell: [[ 3.11903048e+01 0.00000000e+00 0.00000000e+00] [-6.16054544e-05 2.20549175e+01 0.00000000e+00] [ 1.11159977e-04 -7.33632867e-06 2.20549171e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:43:59 -39085.364885* 0.0177 FIRE: 1 18:43:59 -39085.364901* 0.0086 FIRE: 2 18:43:59 -39085.364881* 0.0211 FIRE: 3 18:43:59 -39085.364899* 0.0089 FIRE: 4 18:43:59 -39085.364903* 0.0075 FIRE: 5 18:43:59 -39085.364905* 0.0052 FIRE: 6 18:44:00 -39085.364905* 0.0048 FIRE: 7 18:44:00 -39085.364905* 0.0043 FIRE: 8 18:44:00 -39085.364906* 0.0036 FIRE: 9 18:44:00 -39085.364906* 0.0030 FIRE: 10 18:44:00 -39085.364907* 0.0032 FIRE: 11 18:44:00 -39085.364907* 0.0033 FIRE: 12 18:44:00 -39085.364907* 0.0033 FIRE: 13 18:44:00 -39085.364907* 0.0032 FIRE: 14 18:44:00 -39085.364907* 0.0032 FIRE: 15 18:44:00 -39085.364907* 0.0031 FIRE: 16 18:44:00 -39085.364907* 0.0030 FIRE: 17 18:44:00 -39085.364907* 0.0029 FIRE: 18 18:44:00 -39085.364907* 0.0028 FIRE: 19 18:44:00 -39085.364907* 0.0027 FIRE: 20 18:44:00 -39085.364907* 0.0025 FIRE: 21 18:44:00 -39085.364907* 0.0023 FIRE: 22 18:44:00 -39085.364908* 0.0021 FIRE: 23 18:44:00 -39085.364908* 0.0018 FIRE: 24 18:44:00 -39085.364908* 0.0015 FIRE: 25 18:44:00 -39085.364908* 0.0013 FIRE: 26 18:44:00 -39085.364908* 0.0011 FIRE: 27 18:44:00 -39085.364908* 0.0010 Relaxation Completed. Steps: 27 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1659.632192 Iterations: 220 Function evaluations: 434 Current VFE: -1659.632191571247 Energy of Supercell: -37480.36882698584 Unrelaxed Cell Volume: 15556.760264880542 Current Relaxed Cell Volume: 15171.568312586689 Current Relaxation Volume: 385.1919522938533 Current Cell: [[ 3.11903249e+01 0.00000000e+00 0.00000000e+00] [-7.88267189e-07 2.20549100e+01 0.00000000e+00] [ 5.71168456e-08 -1.07174779e-05 2.20549100e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:44:31 -39085.364912* 0.0011 FIRE: 1 18:44:31 -39085.364912* 0.0029 FIRE: 2 18:44:31 -39085.364913* 0.0017 FIRE: 3 18:44:31 -39085.364913* 0.0011 FIRE: 4 18:44:31 -39085.364913* 0.0003 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1659.632192 Iterations: 122 Function evaluations: 290 Current VFE: -1659.6321919617985 Energy of Supercell: -37480.36882698584 Unrelaxed Cell Volume: 15556.760264880542 Current Relaxed Cell Volume: 15171.568426687565 Current Relaxation Volume: 385.19183819297723 Current Cell: [[ 3.11903251e+01 0.00000000e+00 0.00000000e+00] [-7.91526981e-07 2.20549099e+01 0.00000000e+00] [ 5.74762359e-08 -1.06635693e-05 2.20549100e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:44:52 -39085.364913* 0.0003 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1659.632192 Iterations: 108 Function evaluations: 269 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:45:11 -39085.364913* 0.0003 FIRE: 1 18:45:11 -39085.364913* 0.0003 FIRE: 2 18:45:11 -39085.364913* 0.0008 FIRE: 3 18:45:11 -39085.364913* 0.0004 FIRE: 4 18:45:11 -39085.364913* 0.0003 FIRE: 5 18:45:11 -39085.364913* 0.0001 FIRE: 6 18:45:11 -39085.364913* 0.0002 FIRE: 7 18:45:11 -39085.364913* 0.0002 FIRE: 8 18:45:11 -39085.364913* 0.0002 FIRE: 9 18:45:11 -39085.364913* 0.0001 FIRE: 10 18:45:11 -39085.364913* 0.0001 FIRE: 11 18:45:11 -39085.364913* 0.0001 FIRE: 12 18:45:11 -39085.364913* 0.0001 FIRE: 13 18:45:11 -39085.364913* 0.0001 FIRE: 14 18:45:11 -39085.364913* 0.0001 FIRE: 15 18:45:11 -39085.364913* 0.0001 FIRE: 16 18:45:11 -39085.364913* 0.0001 FIRE: 17 18:45:11 -39085.364913* 0.0001 FIRE: 18 18:45:11 -39085.364913* 0.0001 FIRE: 19 18:45:11 -39085.364913* 0.0001 FIRE: 20 18:45:11 -39085.364913* 0.0001 Optimization terminated successfully. Current function value: -1659.632192 Iterations: 188 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -1659.632192132165 Vacancy Formation Energy (unrelaxed): 54.63610616183723 Unrelaxed Cell Volume: 15556.760264880542 Relaxed Cell Volume: 15171.568426687565 Relaxation Volume: 385.19183819297723 Relaxed Cell Vector: [31.19032488683116, -8.189403709509127e-07, 22.054909747744958, 5.7933741737001066e-08, -1.0187520811805838e-05, 22.054910372653495] Unrelaxed Cell Vector: [24.96355236321688, 0.0, 24.96355236321688, 0.0, 0.0, 24.96355236321688] Relaxed Cell: [[ 3.11903249e+01 0.00000000e+00 0.00000000e+00] [-8.18940371e-07 2.20549097e+01 0.00000000e+00] [ 5.79337417e-08 -1.01875208e-05 2.20549104e+01]] Unrelaxed Cell: [[24.96355236 0. 0. ] [ 0. 24.96355236 0. ] [ 0. 0. 24.96355236]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [54.63610616169535, 54.63610616181177, 54.63610616183723] Formation Energy By Size: [-567.3910310249157, -1023.3285783238207, -1659.632192132165] Relaxation Volume By Size: [140.90239881618254, 242.8778878154626, 385.19183819297723] [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: [54.63610616 54.63610616] Fitting Results: (array([ 5.46361062e+01, -3.45430831e-08]), 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: [ -567.39103102 -1023.32857832] Fitting Results: (array([ -1649.61641802, 135278.1733744 ]), 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: [140.90239882 242.87788782] Fitting Results: (array([ 382.95410897, -30256.46376902]), 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: [54.63610616 54.63610616] Fitting Results: (array([ 5.46361062e+01, -1.48544290e-08]), 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: [-1023.32857832 -1659.63219213] Fitting Results: (array([ -2741.84936207, 371200.48929002]), 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: [242.87788782 385.19183819] Fitting Results: (array([ 627.23761206, -83021.70043755]), 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: [54.63610616 54.63610616 54.63610616] Fitting Results: (array([ 5.46361062e+01, -2.88272341e-08]), array([3.22145166e-22]), 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: [ -567.39103102 -1023.32857832 -1659.63219213] Fitting Results: (array([ -2139.26179467, 203757.92674396]), array([46271.62886903]), 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: [140.90239882 242.87788782 385.19183819] Fitting Results: (array([ 492.46581023, -45572.3120368 ]), array([2314.58174331]), 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: [54.63610616 54.63610616 54.63610616] Fitting Results: (array([ 5.46361062e+01, 9.07205745e-08, -5.09633967e-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: [ -567.39103102 -1023.32857832 -1659.63219213] Fitting Results: (array([-3.88693229e+03, 1.63651712e+06, -6.10787232e+06]), 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: [140.90239882 242.87788782 385.19183819] Fitting Results: (array([ 8.83341285e+02, -3.66016259e+05, 1.36605699e+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: [54.63610616 54.63610616 54.63610616] Fitting Results: (array([ 5.46361062e+01, 3.33051525e-08, -1.19471268e-06]), 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: [ -567.39103102 -1023.32857832 -1659.63219213] Fitting Results: (array([-3.57272516e+03, 9.48403516e+05, -1.43184187e+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: [140.90239882 242.87788782 385.19183819] Fitting Results: (array([ 8.13067248e+02, -2.12116119e+05, 3.20238783e+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: [54.63610616 54.63610616 54.63610616] Fitting Results: (array([ 5.46361062e+01, 1.43551585e-08, -3.87155183e-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: [ -567.39103102 -1023.32857832 -1659.63219213] Fitting Results: (array([-3.36812972e+03, 7.21291209e+05, -4.63998592e+07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [140.90239882 242.87788782 385.19183819] Fitting Results: (array([ 7.67308428e+02, -1.61321287e+05, 1.03775666e+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: [[54.636106161971696, 54.636106161880534], [54.63610616193084], [54.636106161785], [54.63610616181121], [54.636106161828316]] Formation Energy Fits By Size: [[-1649.6164180201183, -2741.8493620739164], [-2139.261794671405], [-3886.932287291604], [-3572.7251612505984], [-3368.129719902925]] Relaxation Volume Fits By Size: [[382.9541089683197, 627.2376120633959], [492.4658102348518], [883.3412846630716], [813.0672484653934], [767.3084280582781]] [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" 54.636106161880534 "source-unit" "eV" "source-std-uncert-value" 1.703665743208593e-07 } "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" 3.56622176617384 "source-unit" "angstrom" } "host-b" { "source-value" 3.56622176617384 "source-unit" "angstrom" } "host-c" { "source-value" 3.56622176617384 "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" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 54.63610616178141 "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" 3.56622176617384 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.56622176617384 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.56622176617384 "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" [ "W" ] } } { "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" -2741.8493620739164 "source-unit" "eV" "source-std-uncert-value" 1145.0829252176877 } "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" 3.56622176617384 "source-unit" "angstrom" } "host-b" { "source-value" 3.56622176617384 "source-unit" "angstrom" } "host-c" { "source-value" 3.56622176617384 "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" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 54.63610616178141 "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" 3.56622176617384 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.56622176617384 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.56622176617384 "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" [ "W" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 627.2376120633959 "source-unit" "angstrom^3" "source-std-uncert-value" 256.10367259967626 } "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" 3.56622176617384 "source-unit" "angstrom" } "host-b" { "source-value" 3.56622176617384 "source-unit" "angstrom" } "host-c" { "source-value" 3.56622176617384 "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" [ "W" ] } } ]