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: Th fcc LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [5.666074258089072] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[22.66429703 0. 0. ] [ 0. 22.66429703 0. ] [ 0. 0. 22.66429703]] Unrelaxed Cell Vector: [22.664297032356288, 0.0, 22.664297032356288, 0.0, 0.0, 22.664297032356288] Unrelaxed Cell Energy: -4929.564654976361 Energy of Unrelaxed Cell With Vacancy: -4929.564654976361 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:56:59 -4891.052431* 1.4945 FIRE: 1 18:56:59 -4891.246430* 0.4882 FIRE: 2 18:56:59 -4891.233841* 0.7318 FIRE: 3 18:56:59 -4891.260781* 0.5717 FIRE: 4 18:56:59 -4891.292305* 0.2863 FIRE: 5 18:56:59 -4891.303303* 0.0947 FIRE: 6 18:56:59 -4891.303632* 0.0913 FIRE: 7 18:56:59 -4891.304225* 0.0846 FIRE: 8 18:56:59 -4891.304967* 0.0750 FIRE: 9 18:56:59 -4891.305722* 0.0630 FIRE: 10 18:56:59 -4891.306368* 0.0493 FIRE: 11 18:56:59 -4891.306833* 0.0349 FIRE: 12 18:56:59 -4891.307122* 0.0368 FIRE: 13 18:56:59 -4891.307322* 0.0452 FIRE: 14 18:56:59 -4891.307517* 0.0483 FIRE: 15 18:56:59 -4891.307777* 0.0440 FIRE: 16 18:56:59 -4891.308089* 0.0316 FIRE: 17 18:56:59 -4891.308326* 0.0177 FIRE: 18 18:56:59 -4891.308317* 0.0227 FIRE: 19 18:56:59 -4891.308332* 0.0217 FIRE: 20 18:56:59 -4891.308360* 0.0197 FIRE: 21 18:56:59 -4891.308396* 0.0169 FIRE: 22 18:56:59 -4891.308438* 0.0133 FIRE: 23 18:56:59 -4891.308478* 0.0107 FIRE: 24 18:56:59 -4891.308513* 0.0094 FIRE: 25 18:56:59 -4891.308540* 0.0079 FIRE: 26 18:56:59 -4891.308560* 0.0061 FIRE: 27 18:56:59 -4891.308572* 0.0083 FIRE: 28 18:56:59 -4891.308576* 0.0111 FIRE: 29 18:56:59 -4891.308577* 0.0109 FIRE: 30 18:56:59 -4891.308578* 0.0105 FIRE: 31 18:56:59 -4891.308581* 0.0100 FIRE: 32 18:56:59 -4891.308583* 0.0093 FIRE: 33 18:56:59 -4891.308586* 0.0084 FIRE: 34 18:56:59 -4891.308589* 0.0075 FIRE: 35 18:56:59 -4891.308592* 0.0064 FIRE: 36 18:56:59 -4891.308595* 0.0051 FIRE: 37 18:56:59 -4891.308597* 0.0036 FIRE: 38 18:56:59 -4891.308599* 0.0023 FIRE: 39 18:56:59 -4891.308599* 0.0021 FIRE: 40 18:56:59 -4891.308600* 0.0026 FIRE: 41 18:56:59 -4891.308600* 0.0025 FIRE: 42 18:56:59 -4891.308600* 0.0025 FIRE: 43 18:56:59 -4891.308600* 0.0024 FIRE: 44 18:56:59 -4891.308600* 0.0022 FIRE: 45 18:56:59 -4891.308600* 0.0021 FIRE: 46 18:56:59 -4891.308601* 0.0019 FIRE: 47 18:56:59 -4891.308601* 0.0017 FIRE: 48 18:56:59 -4891.308601* 0.0014 FIRE: 49 18:56:59 -4891.308602* 0.0012 FIRE: 50 18:56:59 -4891.308602* 0.0009 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.999504 Iterations: 313 Function evaluations: 579 Current VFE: 18.999504439516386 Energy of Supercell: -4929.564654976361 Unrelaxed Cell Volume: 11641.977615097265 Current Relaxed Cell Volume: 11640.253991722277 Current Relaxation Volume: 1.7236233749881649 Current Cell: [[ 2.26631782e+01 0.00000000e+00 0.00000000e+00] [-1.82257565e-07 2.26631785e+01 0.00000000e+00] [-1.11353670e-07 2.85615465e-07 2.26631787e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:37 -4891.309039* 0.0021 FIRE: 1 18:57:37 -4891.309039* 0.0008 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.999504 Iterations: 124 Function evaluations: 294 Current VFE: 18.99950367738893 Energy of Supercell: -4929.564654976361 Unrelaxed Cell Volume: 11641.977615097265 Current Relaxed Cell Volume: 11640.252934702523 Current Relaxation Volume: 1.7246803947418812 Current Cell: [[ 2.26631775e+01 0.00000000e+00 0.00000000e+00] [-1.85392593e-07 2.26631779e+01 0.00000000e+00] [-1.12280701e-07 2.87777015e-07 2.26631780e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:11 -4891.309039* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.999504 Iterations: 100 Function evaluations: 256 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:30 -4891.309039* 0.0008 FIRE: 1 18:58:30 -4891.309040* 0.0005 FIRE: 2 18:58:30 -4891.309040* 0.0002 FIRE: 3 18:58:30 -4891.309040* 0.0004 FIRE: 4 18:58:30 -4891.309040* 0.0004 FIRE: 5 18:58:30 -4891.309040* 0.0002 FIRE: 6 18:58:30 -4891.309040* 0.0001 FIRE: 7 18:58:30 -4891.309040* 0.0001 FIRE: 8 18:58:30 -4891.309040* 0.0002 FIRE: 9 18:58:30 -4891.309040* 0.0002 FIRE: 10 18:58:30 -4891.309040* 0.0002 FIRE: 11 18:58:30 -4891.309040* 0.0001 FIRE: 12 18:58:30 -4891.309040* 0.0001 FIRE: 13 18:58:30 -4891.309040* 0.0001 FIRE: 14 18:58:30 -4891.309040* 0.0001 FIRE: 15 18:58:30 -4891.309040* 0.0000 FIRE: 16 18:58:30 -4891.309040* 0.0000 FIRE: 17 18:58:30 -4891.309040* 0.0000 FIRE: 18 18:58:30 -4891.309040* 0.0000 FIRE: 19 18:58:30 -4891.309040* 0.0000 FIRE: 20 18:58:30 -4891.309040* 0.0000 Optimization terminated successfully. Current function value: 18.999503 Iterations: 152 Function evaluations: 368 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 18.999503265506064 Vacancy Formation Energy (unrelaxed): 19.25611193350869 Unrelaxed Cell Volume: 11641.977615097265 Relaxed Cell Volume: 11640.252934702523 Relaxation Volume: 1.7246803947418812 Relaxed Cell Vector: [22.6631776705133, -1.912418160697919e-07, 22.66317792141127, -1.1301696150005964e-07, 2.8931330072829756e-07, 22.66317798984196] Unrelaxed Cell Vector: [22.664297032356288, 0.0, 22.664297032356288, 0.0, 0.0, 22.664297032356288] Relaxed Cell: [[ 2.26631777e+01 0.00000000e+00 0.00000000e+00] [-1.91241816e-07 2.26631779e+01 0.00000000e+00] [-1.13016962e-07 2.89313301e-07 2.26631780e+01]] Unrelaxed Cell: [[22.66429703 0. 0. ] [ 0. 22.66429703 0. ] [ 0. 0. 22.66429703]] Supercell Size: 5 Unrelaxed Cell: [[28.33037129 0. 0. ] [ 0. 28.33037129 0. ] [ 0. 0. 28.33037129]] Unrelaxed Cell Vector: [28.33037129044536, 0.0, 28.33037129044536, 0.0, 0.0, 28.33037129044536] Unrelaxed Cell Energy: -9628.055966752569 Energy of Unrelaxed Cell With Vacancy: -9628.055966752569 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:54 -9589.543743* 1.4945 FIRE: 1 18:58:54 -9589.737773* 0.4882 FIRE: 2 18:58:54 -9589.725309* 0.7317 FIRE: 3 18:58:54 -9589.752276* 0.5716 FIRE: 4 18:58:54 -9589.783835* 0.2862 FIRE: 5 18:58:54 -9589.794801* 0.0947 FIRE: 6 18:58:54 -9589.795117* 0.0912 FIRE: 7 18:58:54 -9589.795687* 0.0845 FIRE: 8 18:58:54 -9589.796401* 0.0748 FIRE: 9 18:58:54 -9589.797131* 0.0627 FIRE: 10 18:58:54 -9589.797767* 0.0490 FIRE: 11 18:58:54 -9589.798247* 0.0346 FIRE: 12 18:58:54 -9589.798583* 0.0358 FIRE: 13 18:58:54 -9589.798870* 0.0443 FIRE: 14 18:58:54 -9589.799185* 0.0477 FIRE: 15 18:58:54 -9589.799588* 0.0440 FIRE: 16 18:58:54 -9589.800044* 0.0320 FIRE: 17 18:58:55 -9589.800397* 0.0166 FIRE: 18 18:58:55 -9589.800473* 0.0229 FIRE: 19 18:58:55 -9589.800488* 0.0219 FIRE: 20 18:58:55 -9589.800516* 0.0200 FIRE: 21 18:58:55 -9589.800552* 0.0173 FIRE: 22 18:58:55 -9589.800593* 0.0139 FIRE: 23 18:58:55 -9589.800631* 0.0099 FIRE: 24 18:58:55 -9589.800663* 0.0063 FIRE: 25 18:58:55 -9589.800688* 0.0051 FIRE: 26 18:58:55 -9589.800706* 0.0045 FIRE: 27 18:58:55 -9589.800719* 0.0065 FIRE: 28 18:58:55 -9589.800730* 0.0091 FIRE: 29 18:58:55 -9589.800741* 0.0102 FIRE: 30 18:58:55 -9589.800751* 0.0094 FIRE: 31 18:58:55 -9589.800756* 0.0067 FIRE: 32 18:58:55 -9589.800757* 0.0065 FIRE: 33 18:58:55 -9589.800760* 0.0062 FIRE: 34 18:58:55 -9589.800763* 0.0057 FIRE: 35 18:58:55 -9589.800766* 0.0050 FIRE: 36 18:58:55 -9589.800771* 0.0043 FIRE: 37 18:58:55 -9589.800775* 0.0035 FIRE: 38 18:58:55 -9589.800779* 0.0030 FIRE: 39 18:58:55 -9589.800783* 0.0024 FIRE: 40 18:58:55 -9589.800786* 0.0017 FIRE: 41 18:58:55 -9589.800788* 0.0013 FIRE: 42 18:58:55 -9589.800789* 0.0024 FIRE: 43 18:58:55 -9589.800789* 0.0024 FIRE: 44 18:58:55 -9589.800789* 0.0024 FIRE: 45 18:58:55 -9589.800789* 0.0023 FIRE: 46 18:58:55 -9589.800789* 0.0022 FIRE: 47 18:58:55 -9589.800789* 0.0021 FIRE: 48 18:58:55 -9589.800790* 0.0019 FIRE: 49 18:58:55 -9589.800790* 0.0018 FIRE: 50 18:58:55 -9589.800790* 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.998841 Iterations: 337 Function evaluations: 619 Current VFE: 18.998840988097072 Energy of Supercell: -9628.055966752569 Unrelaxed Cell Volume: 22738.23752948686 Current Relaxed Cell Volume: 22736.51720320658 Current Relaxation Volume: 1.7203262802831887 Current Cell: [[ 2.83296572e+01 0.00000000e+00 0.00000000e+00] [-4.51570505e-08 2.83296571e+01 0.00000000e+00] [ 7.21754907e-07 -7.09325344e-07 2.83296561e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:09 -9589.801014* 0.0026 FIRE: 1 19:00:09 -9589.801015* 0.0012 FIRE: 2 19:00:09 -9589.801017* 0.0006 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.998838 Iterations: 117 Function evaluations: 285 Current VFE: 18.998837932176684 Energy of Supercell: -9628.055966752569 Unrelaxed Cell Volume: 22738.23752948686 Current Relaxed Cell Volume: 22736.513409631265 Current Relaxation Volume: 1.7241198555966548 Current Cell: [[ 2.83296556e+01 0.00000000e+00 0.00000000e+00] [-4.54483718e-08 2.83296550e+01 0.00000000e+00] [ 7.31865575e-07 -7.22804969e-07 2.83296551e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:38 -9589.801017* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.998838 Iterations: 117 Function evaluations: 280 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:01:03 -9589.801017* 0.0006 FIRE: 1 19:01:04 -9589.801017* 0.0005 FIRE: 2 19:01:04 -9589.801018* 0.0007 FIRE: 3 19:01:04 -9589.801019* 0.0008 FIRE: 4 19:01:04 -9589.801019* 0.0002 FIRE: 5 19:01:04 -9589.801019* 0.0005 FIRE: 6 19:01:04 -9589.801019* 0.0004 FIRE: 7 19:01:04 -9589.801019* 0.0003 FIRE: 8 19:01:04 -9589.801019* 0.0001 FIRE: 9 19:01:04 -9589.801019* 0.0001 FIRE: 10 19:01:04 -9589.801019* 0.0002 FIRE: 11 19:01:04 -9589.801019* 0.0002 FIRE: 12 19:01:04 -9589.801019* 0.0002 FIRE: 13 19:01:04 -9589.801019* 0.0001 FIRE: 14 19:01:04 -9589.801019* 0.0001 FIRE: 15 19:01:04 -9589.801019* 0.0001 FIRE: 16 19:01:04 -9589.801019* 0.0001 FIRE: 17 19:01:04 -9589.801019* 0.0000 FIRE: 18 19:01:04 -9589.801019* 0.0000 FIRE: 19 19:01:04 -9589.801019* 0.0000 FIRE: 20 19:01:04 -9589.801019* 0.0000 Optimization terminated successfully. Current function value: 18.998836 Iterations: 162 Function evaluations: 399 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 18.9988357075963 Vacancy Formation Energy (unrelaxed): 19.25611193353143 Unrelaxed Cell Volume: 22738.23752948686 Relaxed Cell Volume: 22736.513409631265 Relaxation Volume: 1.7241198555966548 Relaxed Cell Vector: [28.329655599685054, -4.545173332955883e-08, 28.32965501759498, 7.319168721696888e-07, -7.588644116884216e-07, 28.329655057173074] Unrelaxed Cell Vector: [28.33037129044536, 0.0, 28.33037129044536, 0.0, 0.0, 28.33037129044536] Relaxed Cell: [[ 2.83296556e+01 0.00000000e+00 0.00000000e+00] [-4.54517333e-08 2.83296550e+01 0.00000000e+00] [ 7.31916872e-07 -7.58864412e-07 2.83296551e+01]] Unrelaxed Cell: [[28.33037129 0. 0. ] [ 0. 28.33037129 0. ] [ 0. 0. 28.33037129]] Supercell Size: 6 Unrelaxed Cell: [[33.99644555 0. 0. ] [ 0. 33.99644555 0. ] [ 0. 0. 33.99644555]] Unrelaxed Cell Vector: [33.99644554853443, 0.0, 33.99644554853443, 0.0, 0.0, 33.99644554853443] Unrelaxed Cell Energy: -16637.280710545896 Energy of Unrelaxed Cell With Vacancy: -16637.280710545896 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:01:49 -16598.768487* 1.4945 FIRE: 1 19:01:49 -16598.962517* 0.4882 FIRE: 2 19:01:49 -16598.950053* 0.7317 FIRE: 3 19:01:49 -16598.977021* 0.5716 FIRE: 4 19:01:49 -16599.008582* 0.2862 FIRE: 5 19:01:49 -16599.019557* 0.0947 FIRE: 6 19:01:49 -16599.019875* 0.0912 FIRE: 7 19:01:49 -16599.020447* 0.0845 FIRE: 8 19:01:49 -16599.021164* 0.0748 FIRE: 9 19:01:49 -16599.021897* 0.0627 FIRE: 10 19:01:49 -16599.022533* 0.0490 FIRE: 11 19:01:49 -16599.023012* 0.0346 FIRE: 12 19:01:49 -16599.023342* 0.0358 FIRE: 13 19:01:49 -16599.023617* 0.0442 FIRE: 14 19:01:49 -16599.023917* 0.0476 FIRE: 15 19:01:49 -16599.024306* 0.0438 FIRE: 16 19:01:49 -16599.024760* 0.0318 FIRE: 17 19:01:49 -16599.025139* 0.0145 FIRE: 18 19:01:49 -16599.025278* 0.0226 FIRE: 19 19:01:49 -16599.025294* 0.0217 FIRE: 20 19:01:49 -16599.025325* 0.0198 FIRE: 21 19:01:49 -16599.025367* 0.0171 FIRE: 22 19:01:49 -16599.025413* 0.0137 FIRE: 23 19:01:49 -16599.025459* 0.0099 FIRE: 24 19:01:49 -16599.025500* 0.0066 FIRE: 25 19:01:50 -16599.025535* 0.0054 FIRE: 26 19:01:50 -16599.025565* 0.0050 FIRE: 27 19:01:50 -16599.025592* 0.0064 FIRE: 28 19:01:50 -16599.025616* 0.0090 FIRE: 29 19:01:50 -16599.025640* 0.0100 FIRE: 30 19:01:50 -16599.025663* 0.0091 FIRE: 31 19:01:50 -16599.025680* 0.0064 FIRE: 32 19:01:50 -16599.025691* 0.0076 FIRE: 33 19:01:50 -16599.025701* 0.0075 FIRE: 34 19:01:50 -16599.025715* 0.0064 FIRE: 35 19:01:50 -16599.025724* 0.0074 FIRE: 36 19:01:50 -16599.025726* 0.0071 FIRE: 37 19:01:50 -16599.025729* 0.0064 FIRE: 38 19:01:50 -16599.025733* 0.0055 FIRE: 39 19:01:50 -16599.025738* 0.0043 FIRE: 40 19:01:50 -16599.025743* 0.0030 FIRE: 41 19:01:50 -16599.025747* 0.0018 FIRE: 42 19:01:50 -16599.025751* 0.0016 FIRE: 43 19:01:50 -16599.025754* 0.0013 FIRE: 44 19:01:50 -16599.025756* 0.0016 FIRE: 45 19:01:50 -16599.025757* 0.0019 FIRE: 46 19:01:50 -16599.025757* 0.0019 FIRE: 47 19:01:50 -16599.025757* 0.0018 FIRE: 48 19:01:50 -16599.025757* 0.0017 FIRE: 49 19:01:50 -16599.025757* 0.0015 FIRE: 50 19:01:50 -16599.025757* 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: 18.998711 Iterations: 219 Function evaluations: 450 Current VFE: 18.998710968557134 Energy of Supercell: -16637.280710545896 Unrelaxed Cell Volume: 39291.67445095326 Current Relaxed Cell Volume: 39289.95024789671 Current Relaxation Volume: 1.7242030565466848 Current Cell: [[ 3.39959494e+01 0.00000000e+00 0.00000000e+00] [-1.54264183e-06 3.39959475e+01 0.00000000e+00] [ 5.70398392e-07 1.06593631e-06 3.39959479e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:02:50 -16599.025888* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.998711 Iterations: 114 Function evaluations: 280 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:03:13 -16599.025888* 0.0007 FIRE: 1 19:03:13 -16599.025888* 0.0005 FIRE: 2 19:03:13 -16599.025888* 0.0003 FIRE: 3 19:03:13 -16599.025888* 0.0006 FIRE: 4 19:03:13 -16599.025888* 0.0005 FIRE: 5 19:03:13 -16599.025889* 0.0003 FIRE: 6 19:03:13 -16599.025889* 0.0001 FIRE: 7 19:03:13 -16599.025889* 0.0001 FIRE: 8 19:03:13 -16599.025889* 0.0001 FIRE: 9 19:03:13 -16599.025889* 0.0001 FIRE: 10 19:03:13 -16599.025889* 0.0001 FIRE: 11 19:03:13 -16599.025889* 0.0001 FIRE: 12 19:03:13 -16599.025889* 0.0001 FIRE: 13 19:03:13 -16599.025889* 0.0001 FIRE: 14 19:03:13 -16599.025889* 0.0001 FIRE: 15 19:03:13 -16599.025889* 0.0001 FIRE: 16 19:03:13 -16599.025889* 0.0001 FIRE: 17 19:03:13 -16599.025889* 0.0001 FIRE: 18 19:03:13 -16599.025889* 0.0001 FIRE: 19 19:03:14 -16599.025889* 0.0001 FIRE: 20 19:03:14 -16599.025889* 0.0000 Optimization terminated successfully. Current function value: 18.998710 Iterations: 167 Function evaluations: 405 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 18.99870991913849 Vacancy Formation Energy (unrelaxed): 19.256111933122156 Unrelaxed Cell Volume: 39291.67445095326 Relaxed Cell Volume: 39289.95024789671 Relaxation Volume: 1.7242030565466848 Relaxed Cell Vector: [33.99594851325671, -1.5519423708147285e-06, 33.99594795629125, 5.740596654910277e-07, 1.0990221175113858e-06, 33.99594846362626] Unrelaxed Cell Vector: [33.99644554853443, 0.0, 33.99644554853443, 0.0, 0.0, 33.99644554853443] Relaxed Cell: [[ 3.39959485e+01 0.00000000e+00 0.00000000e+00] [-1.55194237e-06 3.39959480e+01 0.00000000e+00] [ 5.74059665e-07 1.09902212e-06 3.39959485e+01]] Unrelaxed Cell: [[33.99644555 0. 0. ] [ 0. 33.99644555 0. ] [ 0. 0. 33.99644555]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [19.25611193350869, 19.25611193353143, 19.256111933122156] Formation Energy By Size: [18.999503265506064, 18.9988357075963, 18.99870991913849] Relaxation Volume By Size: [1.7246803947418812, 1.7241198555966548, 1.7242030565466848] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [19.25611193 19.25611193] Fitting Results: (array([ 1.92561119e+01, -2.98163141e-09]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [18.99950327 18.99883571] Fitting Results: (array([18.99813532, 0.08754858]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.72468039 1.72411986] Fitting Results: (array([1.72353175, 0.07351333]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [19.25611193 19.25611193] Fitting Results: (array([1.92561119e+01, 1.21432980e-07]), 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: [18.99883571 18.99870992] Fitting Results: (array([18.99853713, 0.03732185]), 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: [1.72411986 1.72420306] Fitting Results: (array([ 1.72431734, -0.024686 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [19.25611193 19.25611193 19.25611193] Fitting Results: (array([1.92561119e+01, 2.86567976e-08]), array([5.36920848e-20]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [18.99950327 18.99883571 18.99870992] Fitting Results: (array([18.99831204, 0.07477603]), array([8.75068221e-09]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.72468039 1.72411986 1.72420306] Fitting Results: (array([1.72387726, 0.04854144]), array([3.34494634e-08]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [19.25611193 19.25611193 19.25611193] Fitting Results: (array([ 1.92561119e+01, 6.61023236e-07, -2.19535412e-06]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [18.99950327 18.99883571 18.99870992] Fitting Results: (array([18.99886178, -0.18051446, 0.88627889]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.72468039 1.72411986 1.72420306] Fitting Results: (array([ 1.72495206, -0.45058233, 1.7327824 ]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [19.25611193 19.25611193 19.25611193] Fitting Results: (array([ 1.92561119e+01, 3.62423225e-07, -4.24363310e-06]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [18.99950327 18.99883571 18.99870992] Fitting Results: (array([18.99876723, -0.05996768, 1.71318258]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.72468039 1.72411986 1.72420306] Fitting Results: (array([ 1.72476721, -0.21489878, 3.34947909]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [19.25611193 19.25611193 19.25611193] Fitting Results: (array([ 1.92561119e+01, 2.64338322e-07, -1.13151210e-05]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [18.99950327 18.99883571 18.99870992] Fitting Results: (array([18.99870632, -0.02037016, 4.56798876]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.72468039 1.72411986 1.72420306] Fitting Results: (array([ 1.72464812, -0.13748084, 8.93097034]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] 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: [[19.25611193355527, 19.25611193255997], [19.256111933117534], [19.256111931755818], [19.25611193199001], [19.256111932140886]] Formation Energy Fits By Size: [[18.99813531896965, 18.99853713279535], [18.998312041116176], [18.998861777078353], [18.998767230578185], [18.99870631756405]] Relaxation Volume Fits By Size: [[1.723531748952482, 1.7243173435659571], [1.7238772621168088], [1.7249520623927377], [1.7247672125530629], [1.7246481202453137]] [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" 19.25611193255997 "source-unit" "eV" "source-std-uncert-value" 1.049418950756287e-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" [ "fcc" ] } "host-a" { "source-value" 5.666074258089072 "source-unit" "angstrom" } "host-b" { "source-value" 5.666074258089072 "source-unit" "angstrom" } "host-c" { "source-value" 5.666074258089072 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Th" ] } "reservoir-cohesive-potential-energy" { "source-value" 19.256111933497788 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.666074258089072 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.666074258089072 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.666074258089072 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Th" ] } } { "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" 18.99853713279535 "source-unit" "eV" "source-std-uncert-value" 0.0003246459791328603 } "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" [ "fcc" ] } "host-a" { "source-value" 5.666074258089072 "source-unit" "angstrom" } "host-b" { "source-value" 5.666074258089072 "source-unit" "angstrom" } "host-c" { "source-value" 5.666074258089072 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Th" ] } "reservoir-cohesive-potential-energy" { "source-value" 19.256111933497788 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.666074258089072 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.666074258089072 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.666074258089072 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Th" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.7243173435659571 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0006568935256428015 } "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" [ "fcc" ] } "host-a" { "source-value" 5.666074258089072 "source-unit" "angstrom" } "host-b" { "source-value" 5.666074258089072 "source-unit" "angstrom" } "host-c" { "source-value" 5.666074258089072 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Th" ] } } ]