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 LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [2.4508539678785786, 4.002307604673459] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[12.25426984 0. 0. ] [-6.12713492 10.61250899 0. ] [ 0. 0. 20.01153802]] Unrelaxed Cell Vector: [12.254269839392894, -6.127134919696447, 10.612508985743698, 0.0, 0.0, 20.011538023367294] Unrelaxed Cell Energy: -2659.8560723902865 Energy of Unrelaxed Cell With Vacancy: -2659.8560723902865 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:08 -2638.577224* 1.3429 FIRE: 1 13:27:08 -2638.693990* 0.3317 FIRE: 2 13:27:08 -2638.701731* 0.2335 FIRE: 3 13:27:08 -2638.709532* 0.1322 FIRE: 4 13:27:08 -2638.711775* 0.1682 FIRE: 5 13:27:08 -2638.712235* 0.1546 FIRE: 6 13:27:08 -2638.712997* 0.1289 FIRE: 7 13:27:08 -2638.713810* 0.0951 FIRE: 8 13:27:08 -2638.714424* 0.0586 FIRE: 9 13:27:09 -2638.714701* 0.0368 FIRE: 10 13:27:09 -2638.714706* 0.0502 FIRE: 11 13:27:09 -2638.714725* 0.0494 FIRE: 12 13:27:09 -2638.714762* 0.0478 FIRE: 13 13:27:09 -2638.714813* 0.0453 FIRE: 14 13:27:09 -2638.714875* 0.0422 FIRE: 15 13:27:09 -2638.714942* 0.0385 FIRE: 16 13:27:09 -2638.715010* 0.0342 FIRE: 17 13:27:09 -2638.715073* 0.0295 FIRE: 18 13:27:09 -2638.715134* 0.0240 FIRE: 19 13:27:09 -2638.715187* 0.0181 FIRE: 20 13:27:09 -2638.715229* 0.0179 FIRE: 21 13:27:09 -2638.715259* 0.0217 FIRE: 22 13:27:09 -2638.715286* 0.0239 FIRE: 23 13:27:09 -2638.715320* 0.0238 FIRE: 24 13:27:10 -2638.715367* 0.0209 FIRE: 25 13:27:10 -2638.715421* 0.0164 FIRE: 26 13:27:10 -2638.715467* 0.0123 FIRE: 27 13:27:10 -2638.715481* 0.0111 FIRE: 28 13:27:10 -2638.715482* 0.0109 FIRE: 29 13:27:10 -2638.715485* 0.0105 FIRE: 30 13:27:10 -2638.715488* 0.0100 FIRE: 31 13:27:10 -2638.715492* 0.0092 FIRE: 32 13:27:10 -2638.715496* 0.0083 FIRE: 33 13:27:10 -2638.715500* 0.0073 FIRE: 34 13:27:11 -2638.715504* 0.0062 FIRE: 35 13:27:11 -2638.715508* 0.0052 FIRE: 36 13:27:11 -2638.715511* 0.0044 FIRE: 37 13:27:11 -2638.715514* 0.0035 FIRE: 38 13:27:11 -2638.715517* 0.0029 FIRE: 39 13:27:11 -2638.715519* 0.0023 FIRE: 40 13:27:11 -2638.715520* 0.0022 FIRE: 41 13:27:11 -2638.715520* 0.0022 FIRE: 42 13:27:11 -2638.715520* 0.0022 FIRE: 43 13:27:11 -2638.715520* 0.0021 FIRE: 44 13:27:12 -2638.715520* 0.0020 FIRE: 45 13:27:12 -2638.715521* 0.0019 FIRE: 46 13:27:12 -2638.715521* 0.0018 FIRE: 47 13:27:12 -2638.715521* 0.0017 FIRE: 48 13:27:12 -2638.715521* 0.0016 FIRE: 49 13:27:12 -2638.715522* 0.0014 FIRE: 50 13:27:12 -2638.715522* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 10.500893 Iterations: 337 Function evaluations: 612 Current VFE: 10.500893473603355 Energy of Supercell: -2659.8560723902865 Unrelaxed Cell Volume: 2602.4714788804563 Current Relaxed Cell Volume: 2602.0883981578963 Current Relaxation Volume: 0.38308072255995285 Current Cell: [[ 1.22536847e+01 0.00000000e+00 0.00000000e+00] [-6.12684322e+00 1.06120025e+01 0.00000000e+00] [-1.25369874e-07 -2.27237928e-07 2.00105028e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:28:28 -2638.715755* 0.0031 FIRE: 1 13:28:28 -2638.715756* 0.0012 FIRE: 2 13:28:28 -2638.715756* 0.0015 FIRE: 3 13:28:29 -2638.715757* 0.0014 FIRE: 4 13:28:29 -2638.715757* 0.0012 FIRE: 5 13:28:29 -2638.715757* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 10.500891 Iterations: 165 Function evaluations: 354 Current VFE: 10.500891249772394 Energy of Supercell: -2659.8560723902865 Unrelaxed Cell Volume: 2602.4714788804563 Current Relaxed Cell Volume: 2602.087277587694 Current Relaxation Volume: 0.3842012927620999 Current Cell: [[ 1.22536838e+01 0.00000000e+00 0.00000000e+00] [-6.12684220e+00 1.06120016e+01 0.00000000e+00] [-1.29534425e-07 -2.25320639e-07 2.00104972e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:29:04 -2638.715757* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 10.500891 Iterations: 159 Function evaluations: 341 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:29:43 -2638.715757* 0.0008 FIRE: 1 13:29:43 -2638.715757* 0.0003 FIRE: 2 13:29:43 -2638.715757* 0.0003 FIRE: 3 13:29:43 -2638.715757* 0.0003 FIRE: 4 13:29:43 -2638.715757* 0.0002 FIRE: 5 13:29:43 -2638.715757* 0.0001 FIRE: 6 13:29:43 -2638.715757* 0.0001 FIRE: 7 13:29:43 -2638.715757* 0.0001 FIRE: 8 13:29:43 -2638.715757* 0.0001 FIRE: 9 13:29:43 -2638.715757* 0.0000 FIRE: 10 13:29:43 -2638.715757* 0.0000 FIRE: 11 13:29:44 -2638.715757* 0.0000 FIRE: 12 13:29:44 -2638.715757* 0.0000 FIRE: 13 13:29:44 -2638.715757* 0.0000 FIRE: 14 13:29:44 -2638.715757* 0.0000 FIRE: 15 13:29:44 -2638.715757* 0.0000 FIRE: 16 13:29:44 -2638.715757* 0.0000 FIRE: 17 13:29:44 -2638.715757* 0.0000 FIRE: 18 13:29:44 -2638.715757* 0.0000 FIRE: 19 13:29:44 -2638.715757* 0.0000 FIRE: 20 13:29:44 -2638.715757* 0.0000 Optimization terminated successfully. Current function value: 10.500891 Iterations: 219 Function evaluations: 480 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 10.500891080555903 Vacancy Formation Energy (unrelaxed): 10.639424289559884 Unrelaxed Cell Volume: 2602.4714788804563 Relaxed Cell Volume: 2602.087277587694 Relaxation Volume: 0.3842012927620999 Relaxed Cell Vector: [12.253684469757902, -6.1268425377254125, 10.61200199386024, -1.321795125286585e-07, -2.296946778266133e-07, 20.010497574731254] Unrelaxed Cell Vector: [12.254269839392894, -6.127134919696447, 10.612508985743698, 0.0, 0.0, 20.011538023367294] Relaxed Cell: [[ 1.22536845e+01 0.00000000e+00 0.00000000e+00] [-6.12684254e+00 1.06120020e+01 0.00000000e+00] [-1.32179513e-07 -2.29694678e-07 2.00104976e+01]] Unrelaxed Cell: [[12.25426984 0. 0. ] [-6.12713492 10.61250899 0. ] [ 0. 0. 20.01153802]] Supercell Size: 6 Unrelaxed Cell: [[14.70512381 0. 0. ] [-7.3525619 12.73501078 0. ] [ 0. 0. 24.01384563]] Unrelaxed Cell Vector: [14.705123807271471, -7.352561903635736, 12.735010782892438, 0.0, 0.0, 24.013845628040755] Unrelaxed Cell Energy: -4596.231293090543 Energy of Unrelaxed Cell With Vacancy: -4596.231293090543 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:30:33 -4574.952445* 1.3429 FIRE: 1 13:30:33 -4575.069278* 0.3164 FIRE: 2 13:30:33 -4575.076983* 0.2409 FIRE: 3 13:30:33 -4575.084906* 0.1300 FIRE: 4 13:30:33 -4575.087614* 0.1687 FIRE: 5 13:30:33 -4575.088102* 0.1558 FIRE: 6 13:30:33 -4575.088920* 0.1315 FIRE: 7 13:30:33 -4575.089813* 0.0989 FIRE: 8 13:30:34 -4575.090527* 0.0635 FIRE: 9 13:30:34 -4575.090921* 0.0565 FIRE: 10 13:30:34 -4575.091048* 0.0622 FIRE: 11 13:30:34 -4575.091070* 0.0614 FIRE: 12 13:30:34 -4575.091112* 0.0599 FIRE: 13 13:30:34 -4575.091171* 0.0577 FIRE: 14 13:30:34 -4575.091243* 0.0547 FIRE: 15 13:30:34 -4575.091322* 0.0512 FIRE: 16 13:30:34 -4575.091404* 0.0471 FIRE: 17 13:30:34 -4575.091484* 0.0425 FIRE: 18 13:30:34 -4575.091564* 0.0370 FIRE: 19 13:30:34 -4575.091641* 0.0305 FIRE: 20 13:30:34 -4575.091709* 0.0233 FIRE: 21 13:30:34 -4575.091768* 0.0231 FIRE: 22 13:30:34 -4575.091824* 0.0255 FIRE: 23 13:30:34 -4575.091883* 0.0254 FIRE: 24 13:30:34 -4575.091949* 0.0218 FIRE: 25 13:30:34 -4575.092014* 0.0144 FIRE: 26 13:30:34 -4575.092054* 0.0091 FIRE: 27 13:30:35 -4575.092049* 0.0119 FIRE: 28 13:30:35 -4575.092051* 0.0116 FIRE: 29 13:30:35 -4575.092054* 0.0111 FIRE: 30 13:30:35 -4575.092059* 0.0103 FIRE: 31 13:30:35 -4575.092065* 0.0093 FIRE: 32 13:30:35 -4575.092071* 0.0082 FIRE: 33 13:30:35 -4575.092078* 0.0075 FIRE: 34 13:30:35 -4575.092084* 0.0072 FIRE: 35 13:30:35 -4575.092090* 0.0067 FIRE: 36 13:30:35 -4575.092096* 0.0060 FIRE: 37 13:30:35 -4575.092103* 0.0051 FIRE: 38 13:30:35 -4575.092109* 0.0040 FIRE: 39 13:30:35 -4575.092115* 0.0030 FIRE: 40 13:30:35 -4575.092120* 0.0027 FIRE: 41 13:30:35 -4575.092122* 0.0028 FIRE: 42 13:30:35 -4575.092122* 0.0040 FIRE: 43 13:30:35 -4575.092122* 0.0039 FIRE: 44 13:30:35 -4575.092123* 0.0038 FIRE: 45 13:30:35 -4575.092123* 0.0036 FIRE: 46 13:30:35 -4575.092124* 0.0033 FIRE: 47 13:30:35 -4575.092125* 0.0030 FIRE: 48 13:30:35 -4575.092126* 0.0027 FIRE: 49 13:30:35 -4575.092126* 0.0023 FIRE: 50 13:30:35 -4575.092127* 0.0022 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 10.499605 Iterations: 298 Function evaluations: 571 Current VFE: 10.499604817793625 Energy of Supercell: -4596.231293090543 Unrelaxed Cell Volume: 4497.070715505432 Current Relaxed Cell Volume: 4496.684935512834 Current Relaxation Volume: 0.3857799925981453 Current Cell: [[ 1.47047076e+01 0.00000000e+00 0.00000000e+00] [-7.35235359e+00 1.27346503e+01 0.00000000e+00] [-3.75747843e-07 9.25197340e-07 2.40131451e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:11 -4575.092264* 0.0033 FIRE: 1 13:32:11 -4575.092266* 0.0017 FIRE: 2 13:32:11 -4575.092268* 0.0013 FIRE: 3 13:32:11 -4575.092268* 0.0015 FIRE: 4 13:32:11 -4575.092268* 0.0012 FIRE: 5 13:32:11 -4575.092268* 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 10.499600 Iterations: 169 Function evaluations: 369 Current VFE: 10.49960042528437 Energy of Supercell: -4596.231293090543 Unrelaxed Cell Volume: 4497.070715505432 Current Relaxed Cell Volume: 4496.683416173003 Current Relaxation Volume: 0.38729933242939296 Current Cell: [[ 1.47047062e+01 0.00000000e+00 0.00000000e+00] [-7.35235282e+00 1.27346495e+01 0.00000000e+00] [-3.75529599e-07 9.49751030e-07 2.40131408e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:03 -4575.092268* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 10.499600 Iterations: 152 Function evaluations: 328 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:52 -4575.092268* 0.0009 FIRE: 1 13:33:52 -4575.092269* 0.0005 FIRE: 2 13:33:52 -4575.092269* 0.0003 FIRE: 3 13:33:52 -4575.092269* 0.0006 FIRE: 4 13:33:52 -4575.092269* 0.0005 FIRE: 5 13:33:52 -4575.092269* 0.0004 FIRE: 6 13:33:52 -4575.092269* 0.0003 FIRE: 7 13:33:52 -4575.092269* 0.0001 FIRE: 8 13:33:52 -4575.092269* 0.0002 FIRE: 9 13:33:52 -4575.092269* 0.0001 FIRE: 10 13:33:52 -4575.092269* 0.0001 FIRE: 11 13:33:52 -4575.092269* 0.0001 FIRE: 12 13:33:52 -4575.092269* 0.0001 FIRE: 13 13:33:52 -4575.092269* 0.0001 FIRE: 14 13:33:53 -4575.092269* 0.0001 FIRE: 15 13:33:53 -4575.092269* 0.0000 FIRE: 16 13:33:53 -4575.092269* 0.0000 FIRE: 17 13:33:53 -4575.092269* 0.0000 FIRE: 18 13:33:53 -4575.092269* 0.0001 FIRE: 19 13:33:53 -4575.092269* 0.0001 FIRE: 20 13:33:53 -4575.092269* 0.0001 Optimization terminated successfully. Current function value: 10.499600 Iterations: 196 Function evaluations: 446 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 10.499599831070555 Vacancy Formation Energy (unrelaxed): 10.639424289560338 Unrelaxed Cell Volume: 4497.070715505432 Relaxed Cell Volume: 4496.683416173003 Relaxation Volume: 0.38729933242939296 Relaxed Cell Vector: [14.704706622304533, -7.3523529184004, 12.734649628034663, -3.813242120941476e-07, 9.56556878090483e-07, 24.01314111495846] Unrelaxed Cell Vector: [14.705123807271471, -7.352561903635736, 12.735010782892438, 0.0, 0.0, 24.013845628040755] Relaxed Cell: [[ 1.47047066e+01 0.00000000e+00 0.00000000e+00] [-7.35235292e+00 1.27346496e+01 0.00000000e+00] [-3.81324212e-07 9.56556878e-07 2.40131411e+01]] Unrelaxed Cell: [[14.70512381 0. 0. ] [-7.3525619 12.73501078 0. ] [ 0. 0. 24.01384563]] Supercell Size: 7 Unrelaxed Cell: [[17.15597778 0. 0. ] [-8.57798889 14.85751258 0. ] [ 0. 0. 28.01615323]] Unrelaxed Cell Vector: [17.15597777515005, -8.577988887575025, 14.857512580041178, 0.0, 0.0, 28.016153232714213] Unrelaxed Cell Energy: -7298.645062638431 Energy of Unrelaxed Cell With Vacancy: -7298.645062638431 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:34:50 -7277.366214* 1.3429 FIRE: 1 13:34:50 -7277.483064* 0.3155 FIRE: 2 13:34:51 -7277.490773* 0.2392 FIRE: 3 13:34:51 -7277.498698* 0.1298 FIRE: 4 13:34:51 -7277.501439* 0.1682 FIRE: 5 13:34:51 -7277.501938* 0.1553 FIRE: 6 13:34:51 -7277.502778* 0.1311 FIRE: 7 13:34:51 -7277.503703* 0.0985 FIRE: 8 13:34:51 -7277.504460* 0.0634 FIRE: 9 13:34:51 -7277.504907* 0.0563 FIRE: 10 13:34:51 -7277.505096* 0.0637 FIRE: 11 13:34:51 -7277.505203* 0.0654 FIRE: 12 13:34:51 -7277.505400* 0.0664 FIRE: 13 13:34:52 -7277.505739* 0.0613 FIRE: 14 13:34:52 -7277.506097* 0.0465 FIRE: 15 13:34:52 -7277.506194* 0.0247 FIRE: 16 13:34:52 -7277.506204* 0.0239 FIRE: 17 13:34:52 -7277.506223* 0.0225 FIRE: 18 13:34:52 -7277.506247* 0.0205 FIRE: 19 13:34:52 -7277.506276* 0.0180 FIRE: 20 13:34:52 -7277.506305* 0.0154 FIRE: 21 13:34:52 -7277.506333* 0.0129 FIRE: 22 13:34:52 -7277.506358* 0.0102 FIRE: 23 13:34:52 -7277.506381* 0.0079 FIRE: 24 13:34:52 -7277.506401* 0.0066 FIRE: 25 13:34:52 -7277.506418* 0.0059 FIRE: 26 13:34:53 -7277.506429* 0.0054 FIRE: 27 13:34:53 -7277.506434* 0.0070 FIRE: 28 13:34:53 -7277.506434* 0.0069 FIRE: 29 13:34:53 -7277.506435* 0.0067 FIRE: 30 13:34:53 -7277.506436* 0.0063 FIRE: 31 13:34:53 -7277.506438* 0.0059 FIRE: 32 13:34:53 -7277.506440* 0.0053 FIRE: 33 13:34:53 -7277.506441* 0.0047 FIRE: 34 13:34:53 -7277.506443* 0.0041 FIRE: 35 13:34:53 -7277.506446* 0.0033 FIRE: 36 13:34:53 -7277.506448* 0.0024 FIRE: 37 13:34:53 -7277.506450* 0.0022 FIRE: 38 13:34:53 -7277.506453* 0.0019 FIRE: 39 13:34:53 -7277.506455* 0.0017 FIRE: 40 13:34:54 -7277.506457* 0.0018 FIRE: 41 13:34:54 -7277.506460* 0.0020 FIRE: 42 13:34:54 -7277.506462* 0.0019 FIRE: 43 13:34:54 -7277.506464* 0.0021 FIRE: 44 13:34:54 -7277.506466* 0.0021 FIRE: 45 13:34:54 -7277.506468* 0.0019 FIRE: 46 13:34:54 -7277.506470* 0.0011 FIRE: 47 13:34:54 -7277.506471* 0.0005 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 10.499080 Iterations: 270 Function evaluations: 524 Current VFE: 10.499079741459354 Energy of Supercell: -7298.645062638431 Unrelaxed Cell Volume: 7141.181738047967 Current Relaxed Cell Volume: 7140.793906867296 Current Relaxation Volume: 0.3878311806711281 Current Cell: [[ 1.71556687e+01 0.00000000e+00 0.00000000e+00] [-8.57783418e+00 1.48572451e+01 0.00000000e+00] [-1.12974123e-06 -1.83814277e-06 2.80156409e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:32 -7277.506559* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 10.499080 Iterations: 159 Function evaluations: 346 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:44 -7277.506559* 0.0009 FIRE: 1 13:37:44 -7277.506559* 0.0003 FIRE: 2 13:37:44 -7277.506559* 0.0006 FIRE: 3 13:37:45 -7277.506559* 0.0004 FIRE: 4 13:37:45 -7277.506559* 0.0002 FIRE: 5 13:37:45 -7277.506559* 0.0002 FIRE: 6 13:37:45 -7277.506559* 0.0002 FIRE: 7 13:37:45 -7277.506559* 0.0002 FIRE: 8 13:37:45 -7277.506559* 0.0002 FIRE: 9 13:37:45 -7277.506559* 0.0002 FIRE: 10 13:37:45 -7277.506559* 0.0002 FIRE: 11 13:37:45 -7277.506559* 0.0001 FIRE: 12 13:37:45 -7277.506559* 0.0001 FIRE: 13 13:37:45 -7277.506559* 0.0001 FIRE: 14 13:37:46 -7277.506559* 0.0001 FIRE: 15 13:37:46 -7277.506559* 0.0001 FIRE: 16 13:37:46 -7277.506559* 0.0001 FIRE: 17 13:37:46 -7277.506559* 0.0001 FIRE: 18 13:37:46 -7277.506559* 0.0001 FIRE: 19 13:37:46 -7277.506559* 0.0000 FIRE: 20 13:37:46 -7277.506559* 0.0001 Optimization terminated successfully. Current function value: 10.499079 Iterations: 204 Function evaluations: 464 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 10.499079207659634 Vacancy Formation Energy (unrelaxed): 10.639424289564886 Unrelaxed Cell Volume: 7141.181738047967 Relaxed Cell Volume: 7140.793906867296 Relaxation Volume: 0.3878311806711281 Relaxed Cell Vector: [17.155667959785678, -8.577834315663544, 14.857244448243552, -1.117289967833915e-06, -1.9110763413169596e-06, 28.015641438159427] Unrelaxed Cell Vector: [17.15597777515005, -8.577988887575025, 14.857512580041178, 0.0, 0.0, 28.016153232714213] Relaxed Cell: [[ 1.71556680e+01 0.00000000e+00 0.00000000e+00] [-8.57783432e+00 1.48572444e+01 0.00000000e+00] [-1.11728997e-06 -1.91107634e-06 2.80156414e+01]] Unrelaxed Cell: [[17.15597778 0. 0. ] [-8.57798889 14.85751258 0. ] [ 0. 0. 28.01615323]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [10.639424289559884, 10.639424289560338, 10.639424289564886] Formation Energy By Size: [10.500891080555903, 10.499599831070555, 10.499079207659634] Relaxation Volume By Size: [0.3842012927620999, 0.38729933242939296, 0.3878311806711281] [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: [10.63942429 10.63942429] Fitting Results: (array([ 1.06394243e+01, -1.35655981e-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: [10.50089108 10.49959983] Fitting Results: (array([10.49782614, 0.38311798]), 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: [0.38420129 0.38729933] Fitting Results: (array([ 0.39155488, -0.91919858]), 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: [10.63942429 10.63942429] Fitting Results: (array([ 1.06394243e+01, -2.65404211e-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: [10.49959983 10.49907921] Fitting Results: (array([10.49819374, 0.30371612]), 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: [0.38729933 0.38783118] Fitting Results: (array([ 0.38873574, -0.31026435]), 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: [10.63942429 10.63942429 10.63942429] Fitting Results: (array([ 1.06394243e+01, -8.65913982e-10]), array([5.26994304e-24]), 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: [10.50089108 10.49959983 10.49907921] Fitting Results: (array([10.49799093, 0.36007048]), array([5.24128871e-09]), 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: [0.38420129 0.38729933 0.38783118] Fitting Results: (array([ 0.39029107, -0.7424469 ]), array([3.08260246e-07]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [10.63942429 10.63942429 10.63942429] Fitting Results: (array([ 1.06394243e+01, -1.61563113e-08, 6.51831759e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [10.50089108 10.49959983 10.49907921] Fitting Results: (array([10.49857913, -0.12213801, 2.05566148]), 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: [0.38420129 0.38729933 0.38783118] Fitting Results: (array([ 0.38578019, 2.95561836, -15.76490349]), 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: [10.63942429 10.63942429 10.63942429] Fitting Results: (array([ 1.06394243e+01, -8.81276714e-09, 1.52806077e-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: [10.50089108 10.49959983 10.49907921] Fitting Results: (array([10.49847338, 0.10945305, 4.81899756]), 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: [0.38420129 0.38729933 0.38783118] Fitting Results: (array([ 0.38659119, 1.1795425 , -36.95697578]), 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: [10.63942429 10.63942429 10.63942429] Fitting Results: (array([ 1.06394243e+01, -6.38902596e-09, 4.95179012e-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: [10.50089108 10.49959983 10.49907921] Fitting Results: (array([10.49840452, 0.18588982, 15.61630597]), 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: [0.38420129 0.38729933 0.38783118] Fitting Results: (array([ 0.38711926, 0.5933476 , -119.76172108]), 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: [[10.639424289560967, 10.639424289572624], [10.63942428956619], [10.639424289584836], [10.639424289581486], [10.639424289579305]] Formation Energy Fits By Size: [[10.497826136722551, 10.498193737921376], [10.497990931447376], [10.498579126274981], [10.498473376932003], [10.49840451842529]] Relaxation Volume Fits By Size: [[0.3915548814229274, 0.3887357414602209], [0.39029106782310247], [0.38578019149931897], [0.3865911850427857], [0.38711926212380676]] [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" 10.639424289572624 "source-unit" "eV" "source-std-uncert-value" 5.337997210095657e-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" [ "hcp" ] } "host-a" { "source-value" 2.4508539678785786 "source-unit" "angstrom" } "host-b" { "source-value" 2.4508539678785786 "source-unit" "angstrom" } "host-c" { "source-value" 4.002307604673459 "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" 10.639424289562124 "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" 2.4508539678785786 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.4508539678785786 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.002307604673459 "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" 10.498193737921376 "source-unit" "eV" "source-std-uncert-value" 0.0003853887232865602 } "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" 2.4508539678785786 "source-unit" "angstrom" } "host-b" { "source-value" 2.4508539678785786 "source-unit" "angstrom" } "host-c" { "source-value" 4.002307604673459 "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" 10.639424289562124 "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" 2.4508539678785786 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.4508539678785786 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.002307604673459 "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" 0.3887357414602209 "source-unit" "angstrom^3" "source-std-uncert-value" 0.002989998067375804 } "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" 2.4508539678785786 "source-unit" "angstrom" } "host-b" { "source-value" 2.4508539678785786 "source-unit" "angstrom" } "host-c" { "source-value" 4.002307604673459 "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" ] } } ]