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: Co hcp MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl__MO_675947402254_000 [2.50037617337366, 4.08309719318549] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[12.50188087 0. 0. ] [-6.25094043 10.82694643 0. ] [ 0. 0. 20.41548597]] Unrelaxed Cell Vector: [12.5018808668683, -6.25094043343415, 10.826946425794565, 0.0, 0.0, 20.415485965927452] Unrelaxed Cell Energy: -1101.2762453167495 Energy of Unrelaxed Cell With Vacancy: -1101.2762453167495 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 17:14:05 -1095.216449 0.331822 FIRE: 1 17:14:05 -1095.232911 0.307449 FIRE: 2 17:14:05 -1095.260461 0.258022 FIRE: 3 17:14:05 -1095.289878 0.182888 FIRE: 4 17:14:05 -1095.311578 0.091331 FIRE: 5 17:14:05 -1095.319761 0.054158 FIRE: 6 17:14:05 -1095.316025 0.088650 FIRE: 7 17:14:05 -1095.316549 0.086167 FIRE: 8 17:14:05 -1095.317542 0.081269 FIRE: 9 17:14:05 -1095.318895 0.074091 FIRE: 10 17:14:05 -1095.320464 0.064832 FIRE: 11 17:14:06 -1095.322082 0.053964 FIRE: 12 17:14:06 -1095.323578 0.041969 FIRE: 13 17:14:06 -1095.324801 0.028886 FIRE: 14 17:14:06 -1095.325698 0.013678 FIRE: 15 17:14:06 -1095.326060 0.008687 FIRE: 16 17:14:06 -1095.325842 0.022872 FIRE: 17 17:14:06 -1095.325859 0.022620 FIRE: 18 17:14:06 -1095.325891 0.022119 FIRE: 19 17:14:06 -1095.325938 0.021375 FIRE: 20 17:14:06 -1095.325997 0.020399 FIRE: 21 17:14:06 -1095.326066 0.019201 FIRE: 22 17:14:07 -1095.326141 0.017799 FIRE: 23 17:14:07 -1095.326220 0.016212 FIRE: 24 17:14:07 -1095.326308 0.014268 FIRE: 25 17:14:07 -1095.326400 0.011934 FIRE: 26 17:14:07 -1095.326491 0.009200 FIRE: 27 17:14:07 -1095.326573 0.006123 FIRE: 28 17:14:07 -1095.326639 0.004553 FIRE: 29 17:14:07 -1095.326686 0.005802 FIRE: 30 17:14:07 -1095.326721 0.007151 FIRE: 31 17:14:07 -1095.326756 0.007894 FIRE: 32 17:14:07 -1095.326804 0.008968 FIRE: 33 17:14:07 -1095.326873 0.008880 FIRE: 34 17:14:08 -1095.326956 0.007350 FIRE: 35 17:14:08 -1095.327025 0.004319 FIRE: 36 17:14:08 -1095.327039 0.001974 FIRE: 37 17:14:08 -1095.327040 0.001897 FIRE: 38 17:14:08 -1095.327041 0.001747 FIRE: 39 17:14:08 -1095.327043 0.001530 FIRE: 40 17:14:08 -1095.327046 0.001256 FIRE: 41 17:14:08 -1095.327048 0.000937 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.482036 Iterations: 216 Function evaluations: 442 Current VFE: 1.4820362990826652 Energy of Supercell: -1101.2762453167495 Unrelaxed Cell Volume: 2763.38290199189 Current Relaxed Cell Volume: 2759.3869906002083 Current Relaxation Volume: 3.9959113916816023 Current Cell: [[ 1.25261213e+01 0.00000000e+00 0.00000000e+00] [-6.26306076e+00 1.08479390e+01 0.00000000e+00] [-8.37190294e-05 1.22132224e-04 2.03071400e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 17:14:49 -1095.389104 0.013299 FIRE: 1 17:14:49 -1095.389119 0.012066 FIRE: 2 17:14:49 -1095.389145 0.009814 FIRE: 3 17:14:49 -1095.389173 0.007030 FIRE: 4 17:14:49 -1095.389194 0.004750 FIRE: 5 17:14:49 -1095.389207 0.004516 FIRE: 6 17:14:49 -1095.389211 0.005525 FIRE: 7 17:14:49 -1095.389212 0.005366 FIRE: 8 17:14:49 -1095.389213 0.005054 FIRE: 9 17:14:49 -1095.389215 0.004600 FIRE: 10 17:14:49 -1095.389217 0.004022 FIRE: 11 17:14:50 -1095.389219 0.003344 FIRE: 12 17:14:50 -1095.389221 0.002601 FIRE: 13 17:14:50 -1095.389222 0.001847 FIRE: 14 17:14:50 -1095.389224 0.001408 FIRE: 15 17:14:50 -1095.389225 0.001685 FIRE: 16 17:14:50 -1095.389225 0.001834 FIRE: 17 17:14:50 -1095.389225 0.001940 FIRE: 18 17:14:50 -1095.389226 0.002219 FIRE: 19 17:14:50 -1095.389227 0.002144 FIRE: 20 17:14:50 -1095.389228 0.001665 FIRE: 21 17:14:50 -1095.389228 0.000803 Relaxation Completed. Steps: 21 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.481912 Iterations: 522 Function evaluations: 900 Current VFE: 1.4819117699921662 Energy of Supercell: -1101.2762453167495 Unrelaxed Cell Volume: 2763.38290199189 Current Relaxed Cell Volume: 2759.381916120887 Current Relaxation Volume: 4.00098587100274 Current Cell: [[ 1.25261745e+01 0.00000000e+00 0.00000000e+00] [-6.26308700e+00 1.08479853e+01 0.00000000e+00] [-1.11735178e-06 3.56957799e-07 2.03069297e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 17:16:08 -1095.389229 0.000831 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.481912 Iterations: 161 Function evaluations: 350 Step Time Energy fmax FIRE: 0 17:16:38 -1095.389229 0.000831 FIRE: 1 17:16:38 -1095.389229 0.000742 FIRE: 2 17:16:38 -1095.389229 0.000575 FIRE: 3 17:16:38 -1095.389229 0.000352 FIRE: 4 17:16:38 -1095.389229 0.000184 FIRE: 5 17:16:38 -1095.389229 0.000208 FIRE: 6 17:16:38 -1095.389229 0.000203 FIRE: 7 17:16:38 -1095.389229 0.000193 FIRE: 8 17:16:38 -1095.389229 0.000179 FIRE: 9 17:16:39 -1095.389229 0.000161 FIRE: 10 17:16:39 -1095.389229 0.000140 FIRE: 11 17:16:39 -1095.389229 0.000117 FIRE: 12 17:16:39 -1095.389229 0.000093 FIRE: 13 17:16:39 -1095.389229 0.000081 FIRE: 14 17:16:39 -1095.389229 0.000074 FIRE: 15 17:16:39 -1095.389229 0.000069 FIRE: 16 17:16:39 -1095.389229 0.000067 FIRE: 17 17:16:39 -1095.389229 0.000077 FIRE: 18 17:16:39 -1095.389229 0.000076 FIRE: 19 17:16:39 -1095.389229 0.000062 FIRE: 20 17:16:39 -1095.389229 0.000046 Optimization terminated successfully. Current function value: 1.481911 Iterations: 206 Function evaluations: 476 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.4819110111216105 Vacancy Formation Energy (unrelaxed): 1.6546915419664856 Unrelaxed Cell Volume: 2763.38290199189 Relaxed Cell Volume: 2759.381916120887 Relaxation Volume: 4.00098587100274 Relaxed Cell Vector: [12.52617433131169, -6.263087079219475, 10.847985162335435, -1.1440874816272325e-06, 3.600841304695683e-07, 20.30692876970717] Unrelaxed Cell Vector: [12.5018808668683, -6.25094043343415, 10.826946425794565, 0.0, 0.0, 20.415485965927452] Relaxed Cell: [[ 1.25261743e+01 0.00000000e+00 0.00000000e+00] [-6.26308708e+00 1.08479852e+01 0.00000000e+00] [-1.14408748e-06 3.60084130e-07 2.03069288e+01]] Unrelaxed Cell: [[12.50188087 0. 0. ] [-6.25094043 10.82694643 0. ] [ 0. 0. 20.41548597]] Supercell Size: 6 Unrelaxed Cell: [[15.00225704 0. 0. ] [-7.50112852 12.99233571 0. ] [ 0. 0. 24.49858316]] Unrelaxed Cell Vector: [15.002257040241961, -7.5011285201209805, 12.99233571095348, 0.0, 0.0, 24.49858315911294] Unrelaxed Cell Energy: -1903.0053519073692 Energy of Unrelaxed Cell With Vacancy: -1903.0053519073692 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 17:17:21 -1896.945555 0.331822 FIRE: 1 17:17:21 -1896.962018 0.307452 FIRE: 2 17:17:21 -1896.989571 0.258033 FIRE: 3 17:17:21 -1897.019001 0.182921 FIRE: 4 17:17:21 -1897.040740 0.091422 FIRE: 5 17:17:21 -1897.049036 0.054290 FIRE: 6 17:17:21 -1897.045561 0.088753 FIRE: 7 17:17:21 -1897.046105 0.086268 FIRE: 8 17:17:21 -1897.047136 0.081365 FIRE: 9 17:17:21 -1897.048546 0.074180 FIRE: 10 17:17:22 -1897.050187 0.064913 FIRE: 11 17:17:22 -1897.051890 0.053823 FIRE: 12 17:17:22 -1897.053483 0.041227 FIRE: 13 17:17:22 -1897.054808 0.027580 FIRE: 14 17:17:22 -1897.055820 0.014667 FIRE: 15 17:17:22 -1897.056301 0.008517 FIRE: 16 17:17:22 -1897.056175 0.022639 FIRE: 17 17:17:22 -1897.056191 0.022394 FIRE: 18 17:17:22 -1897.056222 0.021906 FIRE: 19 17:17:22 -1897.056266 0.021181 FIRE: 20 17:17:22 -1897.056322 0.020229 FIRE: 21 17:17:23 -1897.056387 0.019062 FIRE: 22 17:17:23 -1897.056458 0.017693 FIRE: 23 17:17:23 -1897.056533 0.016141 FIRE: 24 17:17:23 -1897.056616 0.014237 FIRE: 25 17:17:23 -1897.056703 0.011944 FIRE: 26 17:17:23 -1897.056789 0.009243 FIRE: 27 17:17:23 -1897.056868 0.006163 FIRE: 28 17:17:23 -1897.056933 0.003612 FIRE: 29 17:17:23 -1897.056982 0.005158 FIRE: 30 17:17:23 -1897.057020 0.006502 FIRE: 31 17:17:23 -1897.057060 0.007245 FIRE: 32 17:17:24 -1897.057114 0.008480 FIRE: 33 17:17:24 -1897.057189 0.008899 FIRE: 34 17:17:24 -1897.057278 0.007918 FIRE: 35 17:17:24 -1897.057359 0.005423 FIRE: 36 17:17:24 -1897.057401 0.003110 FIRE: 37 17:17:24 -1897.057397 0.005139 FIRE: 38 17:17:24 -1897.057402 0.004952 FIRE: 39 17:17:24 -1897.057409 0.004586 FIRE: 40 17:17:24 -1897.057419 0.004058 FIRE: 41 17:17:24 -1897.057430 0.003391 FIRE: 42 17:17:24 -1897.057439 0.002617 FIRE: 43 17:17:25 -1897.057445 0.001774 FIRE: 44 17:17:25 -1897.057449 0.001000 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.438937 Iterations: 204 Function evaluations: 434 Current VFE: 1.438937100475414 Energy of Supercell: -1903.0053519073692 Unrelaxed Cell Volume: 4775.12565464199 Current Relaxed Cell Volume: 4771.152360013342 Current Relaxation Volume: 3.9732946286476363 Current Cell: [[ 1.50344929e+01 0.00000000e+00 0.00000000e+00] [-7.51724607e+00 1.30202525e+01 0.00000000e+00] [-8.79652932e-05 1.31498900e-04 2.43733427e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 17:18:04 -1897.161310 0.011831 FIRE: 1 17:18:04 -1897.161325 0.010701 FIRE: 2 17:18:04 -1897.161350 0.008662 FIRE: 3 17:18:04 -1897.161377 0.006231 FIRE: 4 17:18:04 -1897.161400 0.004496 FIRE: 5 17:18:05 -1897.161414 0.004641 FIRE: 6 17:18:05 -1897.161420 0.005545 FIRE: 7 17:18:05 -1897.161423 0.005811 FIRE: 8 17:18:05 -1897.161424 0.005640 FIRE: 9 17:18:05 -1897.161425 0.005304 FIRE: 10 17:18:05 -1897.161427 0.004813 FIRE: 11 17:18:05 -1897.161429 0.004185 FIRE: 12 17:18:05 -1897.161432 0.003441 FIRE: 13 17:18:05 -1897.161434 0.002609 FIRE: 14 17:18:05 -1897.161435 0.001726 FIRE: 15 17:18:05 -1897.161437 0.001743 FIRE: 16 17:18:06 -1897.161438 0.001887 FIRE: 17 17:18:06 -1897.161438 0.001877 FIRE: 18 17:18:06 -1897.161438 0.002002 FIRE: 19 17:18:06 -1897.161438 0.001967 FIRE: 20 17:18:06 -1897.161438 0.001898 FIRE: 21 17:18:06 -1897.161439 0.001797 FIRE: 22 17:18:06 -1897.161439 0.001665 FIRE: 23 17:18:06 -1897.161439 0.001506 FIRE: 24 17:18:06 -1897.161439 0.001325 FIRE: 25 17:18:06 -1897.161440 0.001128 FIRE: 26 17:18:06 -1897.161440 0.000901 Relaxation Completed. Steps: 26 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.438807 Iterations: 443 Function evaluations: 776 Current VFE: 1.4388067558822968 Energy of Supercell: -1903.0053519073692 Unrelaxed Cell Volume: 4775.12565464199 Current Relaxed Cell Volume: 4771.1519382543565 Current Relaxation Volume: 3.9737163876334307 Current Cell: [[ 1.50345330e+01 0.00000000e+00 0.00000000e+00] [-7.51726661e+00 1.30202872e+01 0.00000000e+00] [ 2.70486643e-07 2.99882975e-07 2.43732105e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 17:19:17 -1897.161440 0.000923 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.438807 Iterations: 161 Function evaluations: 346 Step Time Energy fmax FIRE: 0 17:19:49 -1897.161440 0.000923 FIRE: 1 17:19:49 -1897.161440 0.000824 FIRE: 2 17:19:49 -1897.161441 0.000692 FIRE: 3 17:19:49 -1897.161441 0.000523 FIRE: 4 17:19:49 -1897.161441 0.000408 FIRE: 5 17:19:49 -1897.161442 0.000504 FIRE: 6 17:19:49 -1897.161442 0.000607 FIRE: 7 17:19:49 -1897.161442 0.000622 FIRE: 8 17:19:49 -1897.161442 0.000505 FIRE: 9 17:19:50 -1897.161443 0.000247 FIRE: 10 17:19:50 -1897.161443 0.000242 FIRE: 11 17:19:50 -1897.161443 0.000357 FIRE: 12 17:19:50 -1897.161443 0.000333 FIRE: 13 17:19:50 -1897.161443 0.000288 FIRE: 14 17:19:50 -1897.161443 0.000225 FIRE: 15 17:19:50 -1897.161443 0.000148 FIRE: 16 17:19:50 -1897.161443 0.000070 FIRE: 17 17:19:50 -1897.161443 0.000072 FIRE: 18 17:19:50 -1897.161443 0.000108 FIRE: 19 17:19:50 -1897.161443 0.000143 FIRE: 20 17:19:50 -1897.161443 0.000140 Optimization terminated successfully. Current function value: 1.438804 Iterations: 218 Function evaluations: 486 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.4388038870117725 Vacancy Formation Energy (unrelaxed): 1.6546915419660309 Unrelaxed Cell Volume: 4775.12565464199 Relaxed Cell Volume: 4771.1519382543565 Relaxation Volume: 3.9737163876334307 Relaxed Cell Vector: [15.034536648964433, -7.5172685516622035, 13.020290649313385, 2.7347455682088126e-07, 3.056372117373118e-07, 24.373195156199642] Unrelaxed Cell Vector: [15.002257040241961, -7.5011285201209805, 12.99233571095348, 0.0, 0.0, 24.49858315911294] Relaxed Cell: [[ 1.50345366e+01 0.00000000e+00 0.00000000e+00] [-7.51726855e+00 1.30202906e+01 0.00000000e+00] [ 2.73474557e-07 3.05637212e-07 2.43731952e+01]] Unrelaxed Cell: [[15.00225704 0. 0. ] [-7.50112852 12.99233571 0. ] [ 0. 0. 24.49858316]] Supercell Size: 7 Unrelaxed Cell: [[17.50263321 0. 0. ] [-8.75131661 15.157725 0. ] [ 0. 0. 28.58168035]] Unrelaxed Cell Vector: [17.50263321361562, -8.75131660680781, 15.157724996112393, 0.0, 0.0, 28.58168035229843] Unrelaxed Cell Energy: -3021.902017149074 Energy of Unrelaxed Cell With Vacancy: -3021.902017149074 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 17:20:35 -3015.842221 0.331822 FIRE: 1 17:20:35 -3015.858684 0.307452 FIRE: 2 17:20:35 -3015.886236 0.258033 FIRE: 3 17:20:35 -3015.915667 0.182922 FIRE: 4 17:20:36 -3015.937408 0.091426 FIRE: 5 17:20:36 -3015.945712 0.054270 FIRE: 6 17:20:36 -3015.942265 0.088756 FIRE: 7 17:20:36 -3015.942813 0.086270 FIRE: 8 17:20:36 -3015.943852 0.081367 FIRE: 9 17:20:36 -3015.945273 0.074181 FIRE: 10 17:20:36 -3015.946932 0.064914 FIRE: 11 17:20:36 -3015.948658 0.053827 FIRE: 12 17:20:36 -3015.950280 0.041240 FIRE: 13 17:20:36 -3015.951644 0.027536 FIRE: 14 17:20:37 -3015.952711 0.015253 FIRE: 15 17:20:37 -3015.953273 0.011161 FIRE: 16 17:20:37 -3015.953253 0.022401 FIRE: 17 17:20:37 -3015.953270 0.022160 FIRE: 18 17:20:37 -3015.953303 0.021680 FIRE: 19 17:20:37 -3015.953351 0.020968 FIRE: 20 17:20:37 -3015.953412 0.020032 FIRE: 21 17:20:37 -3015.953483 0.018885 FIRE: 22 17:20:37 -3015.953561 0.017540 FIRE: 23 17:20:37 -3015.953643 0.016017 FIRE: 24 17:20:37 -3015.953735 0.014149 FIRE: 25 17:20:38 -3015.953832 0.011902 FIRE: 26 17:20:38 -3015.953931 0.009258 FIRE: 27 17:20:38 -3015.954023 0.006243 FIRE: 28 17:20:38 -3015.954102 0.004693 FIRE: 29 17:20:38 -3015.954165 0.005969 FIRE: 30 17:20:38 -3015.954217 0.006830 FIRE: 31 17:20:38 -3015.954268 0.007098 FIRE: 32 17:20:38 -3015.954329 0.007704 FIRE: 33 17:20:38 -3015.954407 0.008068 FIRE: 34 17:20:38 -3015.954491 0.006986 FIRE: 35 17:20:38 -3015.954557 0.004381 FIRE: 36 17:20:39 -3015.954581 0.004092 FIRE: 37 17:20:39 -3015.954584 0.003994 FIRE: 38 17:20:39 -3015.954590 0.003803 FIRE: 39 17:20:39 -3015.954598 0.003524 FIRE: 40 17:20:39 -3015.954607 0.003169 FIRE: 41 17:20:39 -3015.954617 0.002749 FIRE: 42 17:20:39 -3015.954628 0.002284 FIRE: 43 17:20:39 -3015.954638 0.001795 FIRE: 44 17:20:39 -3015.954649 0.001312 FIRE: 45 17:20:39 -3015.954660 0.001247 FIRE: 46 17:20:40 -3015.954672 0.001177 FIRE: 47 17:20:40 -3015.954683 0.001149 FIRE: 48 17:20:40 -3015.954693 0.001023 FIRE: 49 17:20:40 -3015.954701 0.000752 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.378661 Iterations: 210 Function evaluations: 438 Current VFE: 1.3786613123083953 Energy of Supercell: -3021.902017149074 Unrelaxed Cell Volume: 7582.722683065739 Current Relaxed Cell Volume: 7578.7867409667715 Current Relaxation Volume: 3.9359420989676437 Current Cell: [[ 1.75421220e+01 0.00000000e+00 0.00000000e+00] [-8.77106120e+00 1.51919233e+01 0.00000000e+00] [ 1.26417028e-04 -3.98233487e-05 2.84383765e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 17:21:22 -3016.118251 0.012231 FIRE: 1 17:21:23 -3016.118266 0.011118 FIRE: 2 17:21:23 -3016.118292 0.009111 FIRE: 3 17:21:23 -3016.118321 0.006711 FIRE: 4 17:21:23 -3016.118345 0.004908 FIRE: 5 17:21:23 -3016.118362 0.004797 FIRE: 6 17:21:23 -3016.118372 0.005540 FIRE: 7 17:21:23 -3016.118378 0.005777 FIRE: 8 17:21:23 -3016.118384 0.005069 FIRE: 9 17:21:23 -3016.118388 0.003753 FIRE: 10 17:21:23 -3016.118390 0.004148 FIRE: 11 17:21:23 -3016.118391 0.003974 FIRE: 12 17:21:24 -3016.118392 0.003635 FIRE: 13 17:21:24 -3016.118395 0.003149 FIRE: 14 17:21:24 -3016.118398 0.002542 FIRE: 15 17:21:24 -3016.118400 0.002104 FIRE: 16 17:21:24 -3016.118403 0.001666 FIRE: 17 17:21:24 -3016.118405 0.001218 FIRE: 18 17:21:24 -3016.118407 0.000778 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.378505 Iterations: 299 Function evaluations: 569 Current VFE: 1.3785045617937612 Energy of Supercell: -3021.902017149074 Unrelaxed Cell Volume: 7582.722683065739 Current Relaxed Cell Volume: 7578.782358333118 Current Relaxation Volume: 3.9403247326208657 Current Cell: [[ 1.75421552e+01 0.00000000e+00 0.00000000e+00] [-8.77107760e+00 1.51919517e+01 0.00000000e+00] [ 1.08618126e-05 -5.96034701e-05 2.84382532e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 17:22:19 -3016.118408 0.000772 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.378505 Iterations: 203 Function evaluations: 417 Step Time Energy fmax FIRE: 0 17:23:00 -3016.118408 0.000772 FIRE: 1 17:23:00 -3016.118408 0.000724 FIRE: 2 17:23:00 -3016.118408 0.000633 FIRE: 3 17:23:00 -3016.118409 0.000507 FIRE: 4 17:23:00 -3016.118409 0.000426 FIRE: 5 17:23:01 -3016.118410 0.000381 FIRE: 6 17:23:01 -3016.118411 0.000359 FIRE: 7 17:23:01 -3016.118411 0.000330 FIRE: 8 17:23:01 -3016.118412 0.000206 FIRE: 9 17:23:01 -3016.118412 0.000299 FIRE: 10 17:23:01 -3016.118412 0.000475 FIRE: 11 17:23:01 -3016.118413 0.000542 FIRE: 12 17:23:01 -3016.118413 0.000425 FIRE: 13 17:23:01 -3016.118413 0.000234 FIRE: 14 17:23:01 -3016.118413 0.000219 FIRE: 15 17:23:01 -3016.118413 0.000192 FIRE: 16 17:23:02 -3016.118413 0.000168 FIRE: 17 17:23:02 -3016.118413 0.000152 FIRE: 18 17:23:02 -3016.118413 0.000136 FIRE: 19 17:23:02 -3016.118413 0.000118 FIRE: 20 17:23:02 -3016.118413 0.000095 Optimization terminated successfully. Current function value: 1.378499 Iterations: 277 Function evaluations: 567 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.3784988844890904 Vacancy Formation Energy (unrelaxed): 1.6546915419658035 Unrelaxed Cell Volume: 7582.722683065739 Relaxed Cell Volume: 7578.782358333118 Relaxation Volume: 3.9403247326208657 Relaxed Cell Vector: [17.54215254131361, -8.7710758050671, 15.191949873668667, 1.3260771276945153e-05, -7.870730087491608e-07, 28.43826032343921] Unrelaxed Cell Vector: [17.50263321361562, -8.75131660680781, 15.157724996112393, 0.0, 0.0, 28.58168035229843] Relaxed Cell: [[ 1.75421525e+01 0.00000000e+00 0.00000000e+00] [-8.77107581e+00 1.51919499e+01 0.00000000e+00] [ 1.32607713e-05 -7.87073009e-07 2.84382603e+01]] Unrelaxed Cell: [[17.50263321 0. 0. ] [-8.75131661 15.157725 0. ] [ 0. 0. 28.58168035]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.6546915419664856, 1.6546915419660309, 1.6546915419658035] Formation Energy By Size: [1.4819110111216105, 1.4388038870117725, 1.3784988844890904] Relaxation Volume By Size: [4.00098587100274, 3.9737163876334307, 3.9403247326208657] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.65469154 1.65469154] Fitting Results: (array([1.65469154e+00, 1.34817458e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.48191101 1.43880389] Fitting Results: (array([ 1.3795908 , 12.79002583]), 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: [4.00098587 3.97371639] Fitting Results: (array([3.93625831, 8.09094562]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.65469154 1.65469154] Fitting Results: (array([1.65469154e+00, 1.32445642e-10]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.43880389 1.37849888] Fitting Results: (array([ 1.2759329 , 35.18013407]), 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: [3.97371639 3.94032473] Fitting Results: (array([ 3.88353263, 19.47969241]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.65469154 1.65469154 1.65469154] Fitting Results: (array([1.65469154e+00, 1.34261294e-10]), array([4.32212976e-30]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.48191101 1.43880389 1.37849888] Fitting Results: (array([ 1.33312122, 19.28906805]), array([0.00041676]), 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: [4.00098587 3.97371639 3.94032473] Fitting Results: (array([ 3.91262151, 11.39668873]), array([0.00010783]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.65469154 1.65469154 1.65469154] Fitting Results: (array([1.65469154e+00, 1.20414002e-10, 5.90311783e-11]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.48191101 1.43880389 1.37849888] Fitting Results: (array([ 1.16725928, 155.26447726, -579.66505572]), 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: [4.00098587 3.97371639 3.94032473] Fitting Results: (array([ 3.8282557 , 80.56069143, -294.84710294]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.65469154 1.65469154 1.65469154] Fitting Results: (array([1.65469154e+00, 1.27064461e-10, 1.38384218e-10]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.48191101 1.43880389 1.37849888] Fitting Results: (array([ 1.19707898e+00, 8.99593447e+01, -1.35888351e+03]), 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: [4.00098587 3.97371639 3.94032473] Fitting Results: (array([ 3.84342352, 47.34318253, -691.19720568]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.65469154 1.65469154 1.65469154] Fitting Results: (array([1.65469154e+00, 1.29259457e-10, 4.48443950e-10]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.48191101 1.43880389 1.37849888] Fitting Results: (array([ 1.21649602e+00, 6.84053467e+01, -4.40355913e+03]), 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: [4.00098587 3.97371639 3.94032473] Fitting Results: (array([ 3.85330001, 36.3797239 , -2239.87394037]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.654691541965407, 1.6546915419654171], [1.6546915419654113], [1.6546915419654273], [1.6546915419654245], [1.6546915419654231]] Formation Energy Fits By Size: [[1.379590804443314, 1.2759328959465759], [1.3331212157671188], [1.1672592821999968], [1.1970789774376245], [1.2164960218085392]] Relaxation Volume Fits By Size: [[3.9362583060821827, 3.8835326264577636], [3.9126215119354377], [3.828255704270871], [3.843423516552618], [3.8533000119942216]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.6546915419654171 "source-unit" "eV" "source-std-uncert-value" 5.6773046708258335e-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" [ "hcp" ] } "host-a" { "source-value" 2.50037617337366 "source-unit" "angstrom" } "host-b" { "source-value" 2.5003761733736596 "source-unit" "angstrom" } "host-c" { "source-value" 4.08309719318549 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.405104981267092 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.50037617337366 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5003761733736596 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.08309719318549 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.2759328959465759 "source-unit" "eV" "source-std-uncert-value" 0.10867361389487543 } "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" [ "hcp" ] } "host-a" { "source-value" 2.50037617337366 "source-unit" "angstrom" } "host-b" { "source-value" 2.5003761733736596 "source-unit" "angstrom" } "host-c" { "source-value" 4.08309719318549 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.405104981267092 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.50037617337366 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5003761733736596 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.08309719318549 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.8835326264577636 "source-unit" "angstrom^3" "source-std-uncert-value" 0.05527710458926529 } "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" [ "hcp" ] } "host-a" { "source-value" 2.50037617337366 "source-unit" "angstrom" } "host-b" { "source-value" 2.5003761733736596 "source-unit" "angstrom" } "host-c" { "source-value" 4.08309719318549 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } } ]