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 EAM_Dynamo_ZhouJohnsonWadley_2004_Pb__MO_116920074573_005 [4.949355554580694] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[19.79742222 0. 0. ] [ 0. 19.79742222 0. ] [ 0. 0. 19.79742222]] Unrelaxed Cell Vector: [19.797422218322776, 0.0, 19.797422218322776, 0.0, 0.0, 19.797422218322776] Unrelaxed Cell Energy: -517.1195037589735 Energy of Unrelaxed Cell With Vacancy: -517.1195037589735 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:27 -514.466669* 0.0868 FIRE: 1 13:40:27 -514.467365* 0.0854 FIRE: 2 13:40:27 -514.469253* 0.0827 FIRE: 3 13:40:27 -514.471965* 0.0786 FIRE: 4 13:40:27 -514.475344* 0.0734 FIRE: 5 13:40:27 -514.479202* 0.0669 FIRE: 6 13:40:27 -514.483325* 0.0593 FIRE: 7 13:40:27 -514.487489* 0.0508 FIRE: 8 13:40:27 -514.491875* 0.0405 FIRE: 9 13:40:27 -514.496144* 0.0284 FIRE: 10 13:40:27 -514.499841* 0.0162 FIRE: 11 13:40:27 -514.502424* 0.0139 FIRE: 12 13:40:27 -514.503565* 0.0144 FIRE: 13 13:40:27 -514.503335* 0.0256 FIRE: 14 13:40:27 -514.503422* 0.0251 FIRE: 15 13:40:27 -514.503600* 0.0242 FIRE: 16 13:40:27 -514.503848* 0.0228 FIRE: 17 13:40:27 -514.504144* 0.0210 FIRE: 18 13:40:27 -514.504476* 0.0189 FIRE: 19 13:40:27 -514.504820* 0.0164 FIRE: 20 13:40:27 -514.505162* 0.0136 FIRE: 21 13:40:27 -514.505509* 0.0103 FIRE: 22 13:40:27 -514.505822* 0.0065 FIRE: 23 13:40:27 -514.506069* 0.0031 FIRE: 24 13:40:27 -514.506193* 0.0024 FIRE: 25 13:40:27 -514.506185* 0.0064 FIRE: 26 13:40:27 -514.506188* 0.0063 FIRE: 27 13:40:27 -514.506194* 0.0062 FIRE: 28 13:40:27 -514.506203* 0.0060 FIRE: 29 13:40:27 -514.506211* 0.0057 FIRE: 30 13:40:27 -514.506225* 0.0053 FIRE: 31 13:40:27 -514.506239* 0.0049 FIRE: 32 13:40:27 -514.506259* 0.0044 FIRE: 33 13:40:27 -514.506276* 0.0039 FIRE: 34 13:40:27 -514.506293* 0.0032 FIRE: 35 13:40:27 -514.506306* 0.0024 FIRE: 36 13:40:27 -514.506320* 0.0014 FIRE: 37 13:40:27 -514.506330* 0.0008 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590465 Iterations: 313 Function evaluations: 602 Current VFE: 0.5904653925414323 Energy of Supercell: -517.1195037589735 Unrelaxed Cell Volume: 7759.360614107185 Current Relaxed Cell Volume: 7747.071848270254 Current Relaxation Volume: 12.288765836930907 Current Cell: [[ 1.97875892e+01 0.00000000e+00 0.00000000e+00] [ 1.29940505e-04 1.97857179e+01 0.00000000e+00] [ 4.25839656e-05 -7.83122261e-05 1.97875892e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:32 -514.509040* 0.0015 FIRE: 1 13:40:32 -514.509040* 0.0014 FIRE: 2 13:40:32 -514.509040* 0.0014 FIRE: 3 13:40:32 -514.509041* 0.0013 FIRE: 4 13:40:32 -514.509042* 0.0012 FIRE: 5 13:40:33 -514.509045* 0.0011 FIRE: 6 13:40:33 -514.509047* 0.0010 FIRE: 7 13:40:33 -514.509050* 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590454 Iterations: 252 Function evaluations: 531 Current VFE: 0.5904543942759801 Energy of Supercell: -517.1195037589735 Unrelaxed Cell Volume: 7759.360614107185 Current Relaxed Cell Volume: 7747.207372393542 Current Relaxation Volume: 12.153241713643183 Current Cell: [[ 1.97878003e+01 0.00000000e+00 0.00000000e+00] [ 1.29858222e-04 1.97853493e+01 0.00000000e+00] [ 4.27883152e-05 -7.92059040e-05 1.97880929e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:37 -514.509051* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590454 Iterations: 419 Function evaluations: 786 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:41 -514.509051* 0.0009 FIRE: 1 13:40:41 -514.509051* 0.0009 FIRE: 2 13:40:41 -514.509052* 0.0009 FIRE: 3 13:40:41 -514.509052* 0.0008 FIRE: 4 13:40:41 -514.509052* 0.0008 FIRE: 5 13:40:41 -514.509052* 0.0007 FIRE: 6 13:40:41 -514.509054* 0.0007 FIRE: 7 13:40:41 -514.509055* 0.0006 FIRE: 8 13:40:41 -514.509057* 0.0006 FIRE: 9 13:40:41 -514.509059* 0.0005 FIRE: 10 13:40:41 -514.509060* 0.0005 FIRE: 11 13:40:41 -514.509062* 0.0004 FIRE: 12 13:40:41 -514.509058* 0.0003 FIRE: 13 13:40:41 -514.509060* 0.0002 FIRE: 14 13:40:41 -514.509058* 0.0002 FIRE: 15 13:40:41 -514.509058* 0.0002 FIRE: 16 13:40:41 -514.509058* 0.0002 FIRE: 17 13:40:41 -514.509058* 0.0002 FIRE: 18 13:40:41 -514.509058* 0.0002 FIRE: 19 13:40:41 -514.509058* 0.0001 FIRE: 20 13:40:41 -514.509058* 0.0001 Optimization terminated successfully. Current function value: 0.590440 Iterations: 219 Function evaluations: 501 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.5904401285773702 Vacancy Formation Energy (unrelaxed): 0.632836701671863 Unrelaxed Cell Volume: 7759.360614107185 Relaxed Cell Volume: 7747.207372393542 Relaxation Volume: 12.153241713643183 Relaxed Cell Vector: [19.787153173809983, 0.00013236985556518371, 19.787099921561172, 4.3796452441929176e-05, -7.761071504885872e-05, 19.787159492948568] Unrelaxed Cell Vector: [19.797422218322776, 0.0, 19.797422218322776, 0.0, 0.0, 19.797422218322776] Relaxed Cell: [[ 1.97871532e+01 0.00000000e+00 0.00000000e+00] [ 1.32369856e-04 1.97870999e+01 0.00000000e+00] [ 4.37964524e-05 -7.76107150e-05 1.97871595e+01]] Unrelaxed Cell: [[19.79742222 0. 0. ] [ 0. 19.79742222 0. ] [ 0. 0. 19.79742222]] Supercell Size: 5 Unrelaxed Cell: [[24.74677777 0. 0. ] [ 0. 24.74677777 0. ] [ 0. 0. 24.74677777]] Unrelaxed Cell Vector: [24.74677777290347, 0.0, 24.74677777290347, 0.0, 0.0, 24.74677777290347] Unrelaxed Cell Energy: -1009.9990307789769 Energy of Unrelaxed Cell With Vacancy: -1009.9990307789769 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:44 -1007.346196* 0.0868 FIRE: 1 13:40:44 -1007.346759* 0.0854 FIRE: 2 13:40:44 -1007.348571* 0.0827 FIRE: 3 13:40:44 -1007.351228* 0.0786 FIRE: 4 13:40:44 -1007.354570* 0.0734 FIRE: 5 13:40:44 -1007.358409* 0.0669 FIRE: 6 13:40:44 -1007.362529* 0.0593 FIRE: 7 13:40:44 -1007.366703* 0.0508 FIRE: 8 13:40:44 -1007.371089* 0.0405 FIRE: 9 13:40:44 -1007.375370* 0.0284 FIRE: 10 13:40:44 -1007.379082* 0.0163 FIRE: 11 13:40:44 -1007.381698* 0.0140 FIRE: 12 13:40:44 -1007.382915* 0.0144 FIRE: 13 13:40:44 -1007.382807* 0.0256 FIRE: 14 13:40:44 -1007.382900* 0.0251 FIRE: 15 13:40:44 -1007.383079* 0.0242 FIRE: 16 13:40:44 -1007.383335* 0.0228 FIRE: 17 13:40:44 -1007.383659* 0.0210 FIRE: 18 13:40:44 -1007.384020* 0.0188 FIRE: 19 13:40:44 -1007.384417* 0.0163 FIRE: 20 13:40:44 -1007.384802* 0.0135 FIRE: 21 13:40:44 -1007.385191* 0.0102 FIRE: 22 13:40:44 -1007.385567* 0.0064 FIRE: 23 13:40:44 -1007.385879* 0.0035 FIRE: 24 13:40:44 -1007.386088* 0.0028 FIRE: 25 13:40:44 -1007.386189* 0.0065 FIRE: 26 13:40:44 -1007.386199* 0.0097 FIRE: 27 13:40:44 -1007.386208* 0.0095 FIRE: 28 13:40:44 -1007.386225* 0.0093 FIRE: 29 13:40:44 -1007.386251* 0.0089 FIRE: 30 13:40:44 -1007.386282* 0.0084 FIRE: 31 13:40:44 -1007.386319* 0.0078 FIRE: 32 13:40:44 -1007.386359* 0.0071 FIRE: 33 13:40:44 -1007.386405* 0.0063 FIRE: 34 13:40:44 -1007.386450* 0.0053 FIRE: 35 13:40:44 -1007.386497* 0.0042 FIRE: 36 13:40:44 -1007.386542* 0.0028 FIRE: 37 13:40:44 -1007.386582* 0.0014 FIRE: 38 13:40:44 -1007.386609* 0.0014 FIRE: 39 13:40:44 -1007.386638* 0.0016 FIRE: 40 13:40:44 -1007.386653* 0.0027 FIRE: 41 13:40:44 -1007.386675* 0.0034 FIRE: 42 13:40:44 -1007.386684* 0.0036 FIRE: 43 13:40:44 -1007.386706* 0.0032 FIRE: 44 13:40:44 -1007.386726* 0.0021 FIRE: 45 13:40:44 -1007.386734* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590797 Iterations: 286 Function evaluations: 553 Current VFE: 0.5907974558178921 Energy of Supercell: -1009.9990307789769 Unrelaxed Cell Volume: 15155.00119942808 Current Relaxed Cell Volume: 15142.638199890984 Current Relaxation Volume: 12.362999537095675 Current Cell: [[2.47400426e+01 0.00000000e+00 0.00000000e+00] [8.47322479e-05 2.47400550e+01 0.00000000e+00] [1.37184687e-04 9.99968531e-05 2.47400426e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:50 -1007.388235* 0.0010 FIRE: 1 13:40:50 -1007.388236* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590797 Iterations: 209 Function evaluations: 441 Current VFE: 0.5907968394083127 Energy of Supercell: -1009.9990307789769 Unrelaxed Cell Volume: 15155.00119942808 Current Relaxed Cell Volume: 15142.638774907733 Current Relaxation Volume: 12.362424520346394 Current Cell: [[2.47400429e+01 0.00000000e+00 0.00000000e+00] [8.62208377e-05 2.47400553e+01 0.00000000e+00] [1.37195148e-04 9.99434963e-05 2.47400429e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:54 -1007.388236* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590797 Iterations: 426 Function evaluations: 810 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:02 -1007.388236* 0.0010 FIRE: 1 13:41:02 -1007.388237* 0.0010 FIRE: 2 13:41:02 -1007.388238* 0.0009 FIRE: 3 13:41:02 -1007.388239* 0.0009 FIRE: 4 13:41:02 -1007.388241* 0.0008 FIRE: 5 13:41:02 -1007.388243* 0.0007 FIRE: 6 13:41:02 -1007.388245* 0.0005 FIRE: 7 13:41:02 -1007.388247* 0.0004 FIRE: 8 13:41:02 -1007.388249* 0.0004 FIRE: 9 13:41:02 -1007.388250* 0.0004 FIRE: 10 13:41:02 -1007.388252* 0.0004 FIRE: 11 13:41:02 -1007.388260* 0.0003 FIRE: 12 13:41:02 -1007.388261* 0.0003 FIRE: 13 13:41:02 -1007.388261* 0.0003 FIRE: 14 13:41:02 -1007.388261* 0.0003 FIRE: 15 13:41:02 -1007.388261* 0.0003 FIRE: 16 13:41:02 -1007.388261* 0.0002 FIRE: 17 13:41:02 -1007.388262* 0.0002 FIRE: 18 13:41:02 -1007.388262* 0.0002 FIRE: 19 13:41:02 -1007.388262* 0.0002 FIRE: 20 13:41:02 -1007.388262* 0.0002 Optimization terminated successfully. Current function value: 0.590768 Iterations: 340 Function evaluations: 660 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.5907681843251567 Vacancy Formation Energy (unrelaxed): 0.6328367016785705 Unrelaxed Cell Volume: 15155.00119942808 Relaxed Cell Volume: 15142.638774907733 Relaxation Volume: 12.362424520346394 Relaxed Cell Vector: [24.74033341929058, 8.69577680539943e-05, 24.740333307725198, 0.000139115753687481, 0.00010154234576657863, 24.73918690627558] Unrelaxed Cell Vector: [24.74677777290347, 0.0, 24.74677777290347, 0.0, 0.0, 24.74677777290347] Relaxed Cell: [[2.47403334e+01 0.00000000e+00 0.00000000e+00] [8.69577681e-05 2.47403333e+01 0.00000000e+00] [1.39115754e-04 1.01542346e-04 2.47391869e+01]] Unrelaxed Cell: [[24.74677777 0. 0. ] [ 0. 24.74677777 0. ] [ 0. 0. 24.74677777]] Supercell Size: 6 Unrelaxed Cell: [[29.69613333 0. 0. ] [ 0. 29.69613333 0. ] [ 0. 0. 29.69613333]] Unrelaxed Cell Vector: [29.696133327484162, 0.0, 29.696133327484162, 0.0, 0.0, 29.696133327484162] Unrelaxed Cell Energy: -1745.2783251849596 Energy of Unrelaxed Cell With Vacancy: -1745.2783251849596 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:07 -1742.625490* 0.0868 FIRE: 1 13:41:07 -1742.626001* 0.0854 FIRE: 2 13:41:07 -1742.627753* 0.0827 FIRE: 3 13:41:07 -1742.630289* 0.0786 FIRE: 4 13:41:07 -1742.633568* 0.0734 FIRE: 5 13:41:07 -1742.637346* 0.0669 FIRE: 6 13:41:07 -1742.641442* 0.0593 FIRE: 7 13:41:07 -1742.645608* 0.0508 FIRE: 8 13:41:07 -1742.649950* 0.0405 FIRE: 9 13:41:07 -1742.654227* 0.0284 FIRE: 10 13:41:07 -1742.657933* 0.0163 FIRE: 11 13:41:07 -1742.660482* 0.0140 FIRE: 12 13:41:07 -1742.661701* 0.0144 FIRE: 13 13:41:07 -1742.661589* 0.0256 FIRE: 14 13:41:07 -1742.661682* 0.0251 FIRE: 15 13:41:07 -1742.661868* 0.0242 FIRE: 16 13:41:07 -1742.662130* 0.0228 FIRE: 17 13:41:07 -1742.662465* 0.0210 FIRE: 18 13:41:07 -1742.662843* 0.0188 FIRE: 19 13:41:07 -1742.663250* 0.0163 FIRE: 20 13:41:07 -1742.663633* 0.0135 FIRE: 21 13:41:07 -1742.664035* 0.0102 FIRE: 22 13:41:07 -1742.664447* 0.0064 FIRE: 23 13:41:07 -1742.664777* 0.0036 FIRE: 24 13:41:07 -1742.665026* 0.0028 FIRE: 25 13:41:07 -1742.665181* 0.0064 FIRE: 26 13:41:07 -1742.665242* 0.0097 FIRE: 27 13:41:07 -1742.665252* 0.0096 FIRE: 28 13:41:07 -1742.665276* 0.0093 FIRE: 29 13:41:07 -1742.665308* 0.0089 FIRE: 30 13:41:07 -1742.665344* 0.0084 FIRE: 31 13:41:07 -1742.665385* 0.0078 FIRE: 32 13:41:07 -1742.665431* 0.0071 FIRE: 33 13:41:07 -1742.665479* 0.0063 FIRE: 34 13:41:07 -1742.665541* 0.0053 FIRE: 35 13:41:07 -1742.665598* 0.0042 FIRE: 36 13:41:07 -1742.665665* 0.0029 FIRE: 37 13:41:07 -1742.665726* 0.0015 FIRE: 38 13:41:07 -1742.665773* 0.0015 FIRE: 39 13:41:07 -1742.665836* 0.0017 FIRE: 40 13:41:07 -1742.665897* 0.0025 FIRE: 41 13:41:07 -1742.665944* 0.0033 FIRE: 42 13:41:07 -1742.666003* 0.0034 FIRE: 43 13:41:07 -1742.666064* 0.0030 FIRE: 44 13:41:07 -1742.666141* 0.0018 FIRE: 45 13:41:07 -1742.666179* 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.591092 Iterations: 339 Function evaluations: 660 Current VFE: 0.5910917282203627 Energy of Supercell: -1745.2783251849596 Unrelaxed Cell Volume: 26187.842072611744 Current Relaxed Cell Volume: 26174.63235302072 Current Relaxation Volume: 13.209719591024623 Current Cell: [[ 2.96916830e+01 0.00000000e+00 0.00000000e+00] [ 9.19279628e-05 2.96916830e+01 0.00000000e+00] [-3.23737216e-06 1.54134489e-04 2.96900522e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:17 -1742.667235* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.591092 Iterations: 128 Function evaluations: 324 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:21 -1742.667235* 0.0008 FIRE: 1 13:41:21 -1742.667235* 0.0008 FIRE: 2 13:41:21 -1742.667235* 0.0008 FIRE: 3 13:41:21 -1742.667237* 0.0007 FIRE: 4 13:41:21 -1742.667238* 0.0006 FIRE: 5 13:41:21 -1742.667240* 0.0005 FIRE: 6 13:41:21 -1742.667242* 0.0004 FIRE: 7 13:41:21 -1742.667242* 0.0003 FIRE: 8 13:41:21 -1742.667244* 0.0003 FIRE: 9 13:41:21 -1742.667245* 0.0003 FIRE: 10 13:41:21 -1742.667243* 0.0003 FIRE: 11 13:41:21 -1742.667241* 0.0003 FIRE: 12 13:41:21 -1742.667241* 0.0003 FIRE: 13 13:41:21 -1742.667241* 0.0004 FIRE: 14 13:41:21 -1742.667242* 0.0003 FIRE: 15 13:41:21 -1742.667243* 0.0003 FIRE: 16 13:41:21 -1742.667244* 0.0004 FIRE: 17 13:41:21 -1742.667243* 0.0005 FIRE: 18 13:41:21 -1742.667241* 0.0004 FIRE: 19 13:41:21 -1742.667241* 0.0004 FIRE: 20 13:41:21 -1742.667241* 0.0003 Optimization terminated successfully. Current function value: 0.591078 Iterations: 285 Function evaluations: 600 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.5910781875643352 Vacancy Formation Energy (unrelaxed): 0.6328367016781158 Unrelaxed Cell Volume: 26187.842072611744 Relaxed Cell Volume: 26174.63235302072 Relaxation Volume: 13.209719591024623 Relaxed Cell Vector: [29.691797455563773, 9.395096296731646e-05, 29.691745762429715, -3.316150565226638e-06, 0.00015708860671209804, 29.68956814204749] Unrelaxed Cell Vector: [29.696133327484162, 0.0, 29.696133327484162, 0.0, 0.0, 29.696133327484162] Relaxed Cell: [[ 2.96917975e+01 0.00000000e+00 0.00000000e+00] [ 9.39509630e-05 2.96917458e+01 0.00000000e+00] [-3.31615057e-06 1.57088607e-04 2.96895681e+01]] Unrelaxed Cell: [[29.69613333 0. 0. ] [ 0. 29.69613333 0. ] [ 0. 0. 29.69613333]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.632836701671863, 0.6328367016785705, 0.6328367016781158] Formation Energy By Size: [0.5904401285773702, 0.5907681843251567, 0.5910781875643352] Relaxation Volume By Size: [12.153241713643183, 12.362424520346394, 13.209719591024623] [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: [0.6328367 0.6328367] Fitting Results: (array([ 6.32836702e-01, -8.79684199e-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: [0.59044013 0.59076818] Fitting Results: (array([ 0.59111237, -0.0430237 ]), 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: [12.15324171 12.36242452] Fitting Results: (array([ 12.58189501, -27.43381072]), 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: [0.6328367 0.6328367] Fitting Results: (array([6.32836702e-01, 1.34910626e-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: [0.59076818 0.59107819] Fitting Results: (array([ 0.59150402, -0.09197898]), 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: [12.36242452 13.20971959] Fitting Results: (array([ 14.37358645, -251.39524075]), 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: [0.6328367 0.6328367 0.6328367] Fitting Results: (array([ 6.32836702e-01, -6.21649779e-10]), array([3.57063293e-24]), 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: [0.59044013 0.59076818 0.59107819] Fitting Results: (array([ 0.59128462, -0.05547293]), array([8.31325657e-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: [12.15324171 12.36242452 13.20971959] Fitting Results: (array([ 13.36990064, -84.38674006]), array([0.17398772]), 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: [0.6328367 0.6328367 0.6328367] Fitting Results: (array([ 6.32836702e-01, 4.53522139e-09, -1.79028451e-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: [0.59044013 0.59076818 0.59107819] Fitting Results: (array([ 0.59182044, -0.30430094, 0.86384345]), 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: [12.15324171 12.36242452 13.20971959] Fitting Results: (array([ 15.82117821, -1222.72931151, 3951.92550398]), 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: [0.6328367 0.6328367 0.6328367] Fitting Results: (array([ 6.32836702e-01, 2.10017473e-09, -3.46063103e-08]), 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: [0.59044013 0.59076818 0.59107819] Fitting Results: (array([ 0.59172829, -0.1868057 , 1.66981472]), 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: [12.15324171 12.36242452 13.20971959] Fitting Results: (array([ 15.39959452, -685.21010759, 7639.09645105]), 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: [0.6328367 0.6328367 0.6328367] Fitting Results: (array([ 6.32836702e-01, 1.30030430e-09, -9.22734318e-08]), 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: [0.59044013 0.59076818 0.59107819] Fitting Results: (array([ 0.59166892, -0.14821056, 4.45235374]), 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: [12.15324171 12.36242452 13.20971959] Fitting Results: (array([ 1.51279828e+01, -5.08644412e+02, 2.03687027e+04]), 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: [[0.6328367016856076, 0.6328367016774913], [0.6328367016820379], [0.6328367016709335], [0.6328367016728434], [0.6328367016740736]] Formation Energy Fits By Size: [[0.5911123739621782, 0.5915040161895806], [0.591284622527727], [0.5918204423600643], [0.5917282892295522], [0.5916689181800653]] Relaxation Volume Fits By Size: [[12.58189500606779, 14.373586446351862], [13.36990063697661], [15.821178206051568], [15.39959451670015], [15.127982842260941]] [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" 0.6328367016774913 "source-unit" "eV" "source-std-uncert-value" 1.3540656027545762e-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" 4.949355554580694 "source-unit" "angstrom" } "host-b" { "source-value" 4.949355554580694 "source-unit" "angstrom" } "host-c" { "source-value" 4.949355554580694 "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" 2.0199980615583164 "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" 4.949355554580694 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.949355554580694 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.949355554580694 "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" 0.5915040161895806 "source-unit" "eV" "source-std-uncert-value" 0.0003167157570008362 } "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" 4.949355554580694 "source-unit" "angstrom" } "host-b" { "source-value" 4.949355554580694 "source-unit" "angstrom" } "host-c" { "source-value" 4.949355554580694 "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" 2.0199980615583164 "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" 4.949355554580694 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.949355554580694 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.949355554580694 "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" 14.373586446351862 "source-unit" "angstrom^3" "source-std-uncert-value" 1.4726378221001921 } "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" 4.949355554580694 "source-unit" "angstrom" } "host-b" { "source-value" 4.949355554580694 "source-unit" "angstrom" } "host-c" { "source-value" 4.949355554580694 "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" ] } } ]