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: Pb fcc Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Pb__MO_370271093517_004 [4.935544818639755] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[19.74217927 0. 0. ] [ 0. 19.74217927 0. ] [ 0. 0. 19.74217927]] Unrelaxed Cell Vector: [19.74217927455902, 0.0, 19.74217927455902, 0.0, 0.0, 19.74217927455902] Unrelaxed Cell Energy: -520.9881814517495 Energy of Unrelaxed Cell With Vacancy: -520.9881814517495 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:08 -516.917961* 0.2470 FIRE: 1 13:40:08 -516.925968* 0.2340 FIRE: 2 13:40:08 -516.940237* 0.2087 FIRE: 3 13:40:08 -516.957727* 0.1728 FIRE: 4 13:40:08 -516.974878* 0.1283 FIRE: 5 13:40:08 -516.988506* 0.0781 FIRE: 6 13:40:08 -516.996721* 0.0427 FIRE: 7 13:40:08 -516.999629* 0.0456 FIRE: 8 13:40:08 -516.999823* 0.0450 FIRE: 9 13:40:08 -517.000200* 0.0438 FIRE: 10 13:40:08 -517.000737* 0.0420 FIRE: 11 13:40:08 -517.001401* 0.0397 FIRE: 12 13:40:08 -517.002156* 0.0369 FIRE: 13 13:40:08 -517.002957* 0.0337 FIRE: 14 13:40:08 -517.003765* 0.0301 FIRE: 15 13:40:08 -517.004619* 0.0258 FIRE: 16 13:40:08 -517.005464* 0.0207 FIRE: 17 13:40:08 -517.006240* 0.0150 FIRE: 18 13:40:08 -517.006897* 0.0160 FIRE: 19 13:40:08 -517.007426* 0.0203 FIRE: 20 13:40:08 -517.007879* 0.0228 FIRE: 21 13:40:08 -517.008327* 0.0227 FIRE: 22 13:40:08 -517.008805* 0.0196 FIRE: 23 13:40:08 -517.009248* 0.0129 FIRE: 24 13:40:08 -517.009470* 0.0067 FIRE: 25 13:40:08 -517.009483* 0.0066 FIRE: 26 13:40:08 -517.009509* 0.0063 FIRE: 27 13:40:08 -517.009546* 0.0059 FIRE: 28 13:40:08 -517.009590* 0.0054 FIRE: 29 13:40:08 -517.009639* 0.0048 FIRE: 30 13:40:08 -517.009689* 0.0043 FIRE: 31 13:40:09 -517.009739* 0.0037 FIRE: 32 13:40:09 -517.009788* 0.0030 FIRE: 33 13:40:09 -517.009833* 0.0022 FIRE: 34 13:40:09 -517.009871* 0.0024 FIRE: 35 13:40:09 -517.009897* 0.0027 FIRE: 36 13:40:09 -517.009913* 0.0026 FIRE: 37 13:40:09 -517.009919* 0.0021 FIRE: 38 13:40:09 -517.009920* 0.0021 FIRE: 39 13:40:09 -517.009922* 0.0020 FIRE: 40 13:40:09 -517.009925* 0.0019 FIRE: 41 13:40:09 -517.009929* 0.0018 FIRE: 42 13:40:09 -517.009933* 0.0016 FIRE: 43 13:40:09 -517.009937* 0.0014 FIRE: 44 13:40:09 -517.009941* 0.0012 FIRE: 45 13:40:09 -517.009945* 0.0010 FIRE: 46 13:40:09 -517.009948* 0.0007 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.942946 Iterations: 433 Function evaluations: 760 Current VFE: 1.9429455153945128 Energy of Supercell: -520.9881814517495 Unrelaxed Cell Volume: 7694.586283321661 Current Relaxed Cell Volume: 7691.3764397047835 Current Relaxation Volume: 3.2098436168771514 Current Cell: [[ 1.97394334e+01 0.00000000e+00 0.00000000e+00] [ 4.73481006e-07 1.97394336e+01 0.00000000e+00] [-1.30281531e-07 1.98363549e-07 1.97394341e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:16 -517.010126* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.942946 Iterations: 124 Function evaluations: 297 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:19 -517.010126* 0.0008 FIRE: 1 13:40:19 -517.010126* 0.0007 FIRE: 2 13:40:19 -517.010127* 0.0007 FIRE: 3 13:40:19 -517.010128* 0.0007 FIRE: 4 13:40:19 -517.010130* 0.0006 FIRE: 5 13:40:19 -517.010131* 0.0005 FIRE: 6 13:40:19 -517.010133* 0.0005 FIRE: 7 13:40:19 -517.010135* 0.0004 FIRE: 8 13:40:19 -517.010136* 0.0003 FIRE: 9 13:40:19 -517.010138* 0.0002 FIRE: 10 13:40:19 -517.010139* 0.0002 FIRE: 11 13:40:19 -517.010139* 0.0002 FIRE: 12 13:40:19 -517.010140* 0.0002 FIRE: 13 13:40:19 -517.010140* 0.0002 FIRE: 14 13:40:19 -517.010140* 0.0002 FIRE: 15 13:40:19 -517.010140* 0.0002 FIRE: 16 13:40:19 -517.010140* 0.0002 FIRE: 17 13:40:19 -517.010140* 0.0002 FIRE: 18 13:40:19 -517.010140* 0.0002 FIRE: 19 13:40:19 -517.010140* 0.0001 FIRE: 20 13:40:19 -517.010140* 0.0001 Optimization terminated successfully. Current function value: 1.942931 Iterations: 185 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.9429310801305064 Vacancy Formation Energy (unrelaxed): 2.035110083798372 Unrelaxed Cell Volume: 7694.586283321661 Relaxed Cell Volume: 7691.3764397047835 Relaxation Volume: 3.2098436168771514 Relaxed Cell Vector: [19.739416985917018, 4.826881262351218e-07, 19.73941559165337, -1.3287940801286765e-07, 2.038351580210498e-07, 19.739416469648287] Unrelaxed Cell Vector: [19.74217927455902, 0.0, 19.74217927455902, 0.0, 0.0, 19.74217927455902] Relaxed Cell: [[ 1.97394170e+01 0.00000000e+00 0.00000000e+00] [ 4.82688126e-07 1.97394156e+01 0.00000000e+00] [-1.32879408e-07 2.03835158e-07 1.97394165e+01]] Unrelaxed Cell: [[19.74217927 0. 0. ] [ 0. 19.74217927 0. ] [ 0. 0. 19.74217927]] Supercell Size: 5 Unrelaxed Cell: [[24.67772409 0. 0. ] [ 0. 24.67772409 0. ] [ 0. 0. 24.67772409]] Unrelaxed Cell Vector: [24.677724093198776, 0.0, 24.677724093198776, 0.0, 0.0, 24.677724093198776] Unrelaxed Cell Energy: -1017.555041897971 Energy of Unrelaxed Cell With Vacancy: -1017.555041897971 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:25 -1013.484822* 0.2470 FIRE: 1 13:40:25 -1013.492828* 0.2340 FIRE: 2 13:40:25 -1013.507098* 0.2087 FIRE: 3 13:40:25 -1013.524588* 0.1728 FIRE: 4 13:40:25 -1013.541737* 0.1283 FIRE: 5 13:40:25 -1013.555363* 0.0781 FIRE: 6 13:40:25 -1013.563578* 0.0427 FIRE: 7 13:40:25 -1013.566489* 0.0456 FIRE: 8 13:40:25 -1013.566684* 0.0450 FIRE: 9 13:40:25 -1013.567062* 0.0438 FIRE: 10 13:40:25 -1013.567601* 0.0421 FIRE: 11 13:40:25 -1013.568268* 0.0398 FIRE: 12 13:40:25 -1013.569026* 0.0370 FIRE: 13 13:40:25 -1013.569833* 0.0338 FIRE: 14 13:40:25 -1013.570645* 0.0302 FIRE: 15 13:40:25 -1013.571504* 0.0258 FIRE: 16 13:40:25 -1013.572355* 0.0208 FIRE: 17 13:40:25 -1013.573136* 0.0150 FIRE: 18 13:40:25 -1013.573795* 0.0161 FIRE: 19 13:40:25 -1013.574321* 0.0203 FIRE: 20 13:40:25 -1013.574762* 0.0228 FIRE: 21 13:40:25 -1013.575194* 0.0227 FIRE: 22 13:40:25 -1013.575663* 0.0195 FIRE: 23 13:40:25 -1013.576127* 0.0129 FIRE: 24 13:40:25 -1013.576435* 0.0072 FIRE: 25 13:40:25 -1013.576429* 0.0082 FIRE: 26 13:40:26 -1013.576454* 0.0080 FIRE: 27 13:40:26 -1013.576502* 0.0076 FIRE: 28 13:40:26 -1013.576568* 0.0071 FIRE: 29 13:40:26 -1013.576646* 0.0063 FIRE: 30 13:40:26 -1013.576730* 0.0055 FIRE: 31 13:40:26 -1013.576814* 0.0046 FIRE: 32 13:40:26 -1013.576894* 0.0038 FIRE: 33 13:40:26 -1013.576971* 0.0035 FIRE: 34 13:40:26 -1013.577042* 0.0029 FIRE: 35 13:40:26 -1013.577102* 0.0021 FIRE: 36 13:40:26 -1013.577147* 0.0017 FIRE: 37 13:40:26 -1013.577172* 0.0014 FIRE: 38 13:40:26 -1013.577171* 0.0021 FIRE: 39 13:40:26 -1013.577172* 0.0020 FIRE: 40 13:40:26 -1013.577174* 0.0020 FIRE: 41 13:40:26 -1013.577178* 0.0019 FIRE: 42 13:40:26 -1013.577183* 0.0018 FIRE: 43 13:40:26 -1013.577188* 0.0017 FIRE: 44 13:40:26 -1013.577193* 0.0016 FIRE: 45 13:40:26 -1013.577199* 0.0015 FIRE: 46 13:40:26 -1013.577205* 0.0013 FIRE: 47 13:40:26 -1013.577211* 0.0011 FIRE: 48 13:40:26 -1013.577217* 0.0008 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.942623 Iterations: 317 Function evaluations: 600 Current VFE: 1.942623213115553 Energy of Supercell: -1017.555041897971 Unrelaxed Cell Volume: 15028.488834612628 Current Relaxed Cell Volume: 15025.29870463264 Current Relaxation Volume: 3.190129979988342 Current Cell: [[2.46759753e+01 0.00000000e+00 0.00000000e+00] [2.10492949e-05 2.46759763e+01 0.00000000e+00] [3.37050820e-05 2.85573360e-05 2.46759819e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:38 -1013.577309* 0.0010 FIRE: 1 13:40:38 -1013.577309* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.942623 Iterations: 302 Function evaluations: 551 Current VFE: 1.9426226135807383 Energy of Supercell: -1017.555041897971 Unrelaxed Cell Volume: 15028.488834612628 Current Relaxed Cell Volume: 15025.299329909729 Current Relaxation Volume: 3.189504702899285 Current Cell: [[2.46759779e+01 0.00000000e+00 0.00000000e+00] [1.58846286e-06 2.46759794e+01 0.00000000e+00] [9.40171421e-07 1.51275432e-06 2.46759772e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:49 -1013.577309* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.942623 Iterations: 121 Function evaluations: 285 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:54 -1013.577309* 0.0010 FIRE: 1 13:40:54 -1013.577310* 0.0010 FIRE: 2 13:40:54 -1013.577311* 0.0009 FIRE: 3 13:40:54 -1013.577312* 0.0008 FIRE: 4 13:40:54 -1013.577314* 0.0007 FIRE: 5 13:40:54 -1013.577316* 0.0006 FIRE: 6 13:40:54 -1013.577319* 0.0005 FIRE: 7 13:40:54 -1013.577321* 0.0004 FIRE: 8 13:40:54 -1013.577324* 0.0004 FIRE: 9 13:40:54 -1013.577326* 0.0004 FIRE: 10 13:40:54 -1013.577328* 0.0003 FIRE: 11 13:40:54 -1013.577331* 0.0003 FIRE: 12 13:40:54 -1013.577333* 0.0003 FIRE: 13 13:40:54 -1013.577335* 0.0003 FIRE: 14 13:40:54 -1013.577336* 0.0002 FIRE: 15 13:40:54 -1013.577336* 0.0001 FIRE: 16 13:40:54 -1013.577336* 0.0001 FIRE: 17 13:40:54 -1013.577336* 0.0001 FIRE: 18 13:40:54 -1013.577336* 0.0001 FIRE: 19 13:40:54 -1013.577336* 0.0001 FIRE: 20 13:40:54 -1013.577336* 0.0001 Optimization terminated successfully. Current function value: 1.942596 Iterations: 196 Function evaluations: 455 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.9425957786562549 Vacancy Formation Energy (unrelaxed): 2.0351100837942795 Unrelaxed Cell Volume: 15028.488834612628 Relaxed Cell Volume: 15025.299329909729 Relaxation Volume: 3.189504702899285 Relaxed Cell Vector: [24.675962313802124, 1.5632551483103752e-06, 24.675964161658086, 9.518524624956649e-07, 1.550194751396499e-06, 24.675963380784136] Unrelaxed Cell Vector: [24.677724093198776, 0.0, 24.677724093198776, 0.0, 0.0, 24.677724093198776] Relaxed Cell: [[2.46759623e+01 0.00000000e+00 0.00000000e+00] [1.56325515e-06 2.46759642e+01 0.00000000e+00] [9.51852462e-07 1.55019475e-06 2.46759634e+01]] Unrelaxed Cell: [[24.67772409 0. 0. ] [ 0. 24.67772409 0. ] [ 0. 0. 24.67772409]] Supercell Size: 6 Unrelaxed Cell: [[29.61326891 0. 0. ] [ 0. 29.61326891 0. ] [ 0. 0. 29.61326891]] Unrelaxed Cell Vector: [29.61326891183853, 0.0, 29.61326891183853, 0.0, 0.0, 29.61326891183853] Unrelaxed Cell Energy: -1758.3351124026312 Energy of Unrelaxed Cell With Vacancy: -1758.3351124026312 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:02 -1754.264892* 0.2470 FIRE: 1 13:41:02 -1754.272899* 0.2340 FIRE: 2 13:41:02 -1754.287168* 0.2087 FIRE: 3 13:41:03 -1754.304658* 0.1728 FIRE: 4 13:41:03 -1754.321807* 0.1283 FIRE: 5 13:41:03 -1754.335434* 0.0781 FIRE: 6 13:41:03 -1754.343648* 0.0427 FIRE: 7 13:41:03 -1754.346559* 0.0456 FIRE: 8 13:41:03 -1754.346754* 0.0450 FIRE: 9 13:41:03 -1754.347132* 0.0438 FIRE: 10 13:41:03 -1754.347670* 0.0421 FIRE: 11 13:41:03 -1754.348338* 0.0398 FIRE: 12 13:41:03 -1754.349095* 0.0370 FIRE: 13 13:41:03 -1754.349901* 0.0338 FIRE: 14 13:41:03 -1754.350714* 0.0302 FIRE: 15 13:41:03 -1754.351572* 0.0258 FIRE: 16 13:41:03 -1754.352424* 0.0208 FIRE: 17 13:41:03 -1754.353205* 0.0151 FIRE: 18 13:41:03 -1754.353864* 0.0161 FIRE: 19 13:41:03 -1754.354391* 0.0203 FIRE: 20 13:41:03 -1754.354836* 0.0228 FIRE: 21 13:41:03 -1754.355272* 0.0228 FIRE: 22 13:41:03 -1754.355745* 0.0195 FIRE: 23 13:41:03 -1754.356210* 0.0129 FIRE: 24 13:41:03 -1754.356510* 0.0072 FIRE: 25 13:41:03 -1754.356484* 0.0082 FIRE: 26 13:41:03 -1754.356508* 0.0080 FIRE: 27 13:41:03 -1754.356556* 0.0077 FIRE: 28 13:41:03 -1754.356621* 0.0071 FIRE: 29 13:41:03 -1754.356699* 0.0063 FIRE: 30 13:41:03 -1754.356785* 0.0055 FIRE: 31 13:41:03 -1754.356871* 0.0045 FIRE: 32 13:41:03 -1754.356954* 0.0038 FIRE: 33 13:41:03 -1754.357037* 0.0035 FIRE: 34 13:41:03 -1754.357116* 0.0030 FIRE: 35 13:41:03 -1754.357187* 0.0022 FIRE: 36 13:41:03 -1754.357246* 0.0017 FIRE: 37 13:41:03 -1754.357287* 0.0014 FIRE: 38 13:41:03 -1754.357305* 0.0019 FIRE: 39 13:41:03 -1754.357307* 0.0019 FIRE: 40 13:41:03 -1754.357309* 0.0018 FIRE: 41 13:41:03 -1754.357313* 0.0018 FIRE: 42 13:41:03 -1754.357318* 0.0017 FIRE: 43 13:41:03 -1754.357324* 0.0016 FIRE: 44 13:41:03 -1754.357331* 0.0015 FIRE: 45 13:41:03 -1754.357338* 0.0014 FIRE: 46 13:41:03 -1754.357345* 0.0013 FIRE: 47 13:41:03 -1754.357353* 0.0011 FIRE: 48 13:41:03 -1754.357362* 0.0009 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.942588 Iterations: 314 Function evaluations: 571 Current VFE: 1.9425877638575457 Energy of Supercell: -1758.3351124026312 Unrelaxed Cell Volume: 25969.228706210644 Current Relaxed Cell Volume: 25966.041940523017 Current Relaxation Volume: 3.186765687627485 Current Cell: [[ 2.96120561e+01 0.00000000e+00 0.00000000e+00] [ 1.91431196e-06 2.96120594e+01 0.00000000e+00] [ 1.69635858e-06 -1.84534866e-06 2.96120571e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:22 -1754.357415* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.942588 Iterations: 130 Function evaluations: 303 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:32 -1754.357415* 0.0009 FIRE: 1 13:41:32 -1754.357416* 0.0009 FIRE: 2 13:41:32 -1754.357418* 0.0008 FIRE: 3 13:41:32 -1754.357420* 0.0008 FIRE: 4 13:41:32 -1754.357424* 0.0007 FIRE: 5 13:41:32 -1754.357428* 0.0006 FIRE: 6 13:41:32 -1754.357433* 0.0006 FIRE: 7 13:41:32 -1754.357437* 0.0005 FIRE: 8 13:41:32 -1754.357443* 0.0005 FIRE: 9 13:41:32 -1754.357449* 0.0005 FIRE: 10 13:41:32 -1754.357456* 0.0005 FIRE: 11 13:41:32 -1754.357463* 0.0005 FIRE: 12 13:41:32 -1754.357470* 0.0004 FIRE: 13 13:41:32 -1754.357476* 0.0003 FIRE: 14 13:41:32 -1754.357482* 0.0002 FIRE: 15 13:41:32 -1754.357485* 0.0001 FIRE: 16 13:41:32 -1754.357484* 0.0002 FIRE: 17 13:41:32 -1754.357484* 0.0002 FIRE: 18 13:41:32 -1754.357485* 0.0002 FIRE: 19 13:41:32 -1754.357485* 0.0002 FIRE: 20 13:41:32 -1754.357485* 0.0002 Optimization terminated successfully. Current function value: 1.942517 Iterations: 186 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.942517442250164 Vacancy Formation Energy (unrelaxed): 2.035110083809741 Unrelaxed Cell Volume: 25969.228706210644 Relaxed Cell Volume: 25966.041940523017 Relaxation Volume: 3.186765687627485 Relaxed Cell Vector: [29.612045275592383, 1.956809581484548e-06, 29.61204513686022, 1.6716655130790787e-06, -1.8600801998633248e-06, 29.61204565663352] Unrelaxed Cell Vector: [29.61326891183853, 0.0, 29.61326891183853, 0.0, 0.0, 29.61326891183853] Relaxed Cell: [[ 2.96120453e+01 0.00000000e+00 0.00000000e+00] [ 1.95680958e-06 2.96120451e+01 0.00000000e+00] [ 1.67166551e-06 -1.86008020e-06 2.96120457e+01]] Unrelaxed Cell: [[29.61326891 0. 0. ] [ 0. 29.61326891 0. ] [ 0. 0. 29.61326891]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [2.035110083798372, 2.0351100837942795, 2.035110083809741] Formation Energy By Size: [1.9429310801305064, 1.9425957786562549, 1.942517442250164] Relaxation Volume By Size: [3.2098436168771514, 3.189504702899285, 3.186765687627485] [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: [2.03511008 2.03511008] Fitting Results: (array([2.03511008e+00, 5.36775993e-10]), 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: [1.94293108 1.94259578] Fitting Results: (array([1.94224399, 0.04397396]), 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: [3.20984362 3.1895047 ] Fitting Results: (array([3.16816551, 2.66739855]), 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: [2.03511008 2.03511008] Fitting Results: (array([ 2.03511008e+00, -4.58752030e-09]), 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: [1.94259578 1.94251744] Fitting Results: (array([1.94240984, 0.02324267]), 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: [3.1895047 3.18676569] Fitting Results: (array([3.1830033 , 0.81267486]), 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: [2.03511008 2.03511008 2.03511008] Fitting Results: (array([ 2.03511008e+00, -7.66349162e-10]), array([9.10791014e-23]), 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: [1.94293108 1.94259578 1.94251744] Fitting Results: (array([1.94231693, 0.03870204]), array([1.49081911e-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: [3.20984362 3.1895047 3.18676569] Fitting Results: (array([3.17469134, 2.19574615]), array([1.19324761e-05]), 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: [2.03511008 2.03511008 2.03511008] Fitting Results: (array([ 2.03511008e+00, -2.68112703e-08, 9.04188166e-08]), 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: [1.94293108 1.94259578 1.94251744] Fitting Results: (array([ 1.94254384, -0.06667019, 0.36581535]), 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: [3.20984362 3.1895047 3.18676569] Fitting Results: (array([ 3.19499145, -7.23137234, 32.72764362]), 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: [2.03511008 2.03511008 2.03511008] Fitting Results: (array([ 2.03511008e+00, -1.45129994e-08, 1.74780132e-07]), 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: [1.94293108 1.94259578 1.94251744] Fitting Results: (array([ 1.94250481, -0.01691399, 0.70712334]), 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: [3.20984362 3.1895047 3.18676569] Fitting Results: (array([ 3.19150013, -2.77993799, 63.26273762]), 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: [2.03511008 2.03511008 2.03511008] Fitting Results: (array([ 2.03511008e+00, -1.04732317e-08, 4.66029532e-07]), 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: [1.94293108 1.94259578 1.94251744] Fitting Results: (array([ 1.94247967e+00, -5.69948904e-04, 1.88545662e+00]), 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: [3.20984362 3.1895047 3.18676569] Fitting Results: (array([ 3.18925079, -1.31771934, 168.68223908]), 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: [[2.035110083789984, 2.03511008383098], [2.0351100838080147], [2.0351100838641005], [2.035110083854455], [2.035110083848239]] Formation Energy Fits By Size: [[1.9422439869455639, 1.942409837296743], [1.9423169297568534], [1.942543835593722], [1.9425048111270322], [1.9424796690235544]] Relaxation Volume Fits By Size: [[3.168165514463489, 3.183003304012376], [3.1746913377452644], [3.1949914518598197], [3.1915001307990645], [3.189250794348747]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 2.03511008383098 "source-unit" "eV" "source-std-uncert-value" 7.032160738163708e-05 } "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" 4.935544818639755 "source-unit" "angstrom" } "host-b" { "source-value" 4.935544818639755 "source-unit" "angstrom" } "host-c" { "source-value" 4.935544818639755 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.035110083796161 "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" 4.935544818639755 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.935544818639755 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.935544818639755 "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" [ "Pb" ] } } { "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" 1.942409837296743 "source-unit" "eV" "source-std-uncert-value" 0.00015132968002990827 } "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" 4.935544818639755 "source-unit" "angstrom" } "host-b" { "source-value" 4.935544818639755 "source-unit" "angstrom" } "host-c" { "source-value" 4.935544818639755 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.035110083796161 "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" 4.935544818639755 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.935544818639755 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.935544818639755 "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" [ "Pb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.183003304012376 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0342434462017144 } "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" 4.935544818639755 "source-unit" "angstrom" } "host-b" { "source-value" 4.935544818639755 "source-unit" "angstrom" } "host-c" { "source-value" 4.935544818639755 "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" [ "Pb" ] } } ]