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: Mo bcc EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005 [3.147414512932301] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.73707256 0. 0. ] [ 0. 15.73707256 0. ] [ 0. 0. 15.73707256]] Unrelaxed Cell Vector: [15.737072564661505, 0.0, 15.737072564661505, 0.0, 0.0, 15.737072564661505] Unrelaxed Cell Energy: -1732.34273806483 Energy of Unrelaxed Cell With Vacancy: -1732.34273806483 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:26 -1722.638421* 0.6795 FIRE: 1 13:40:26 -1722.674711* 0.5884 FIRE: 2 13:40:26 -1722.729098* 0.4211 FIRE: 3 13:40:26 -1722.775573* 0.2040 FIRE: 4 13:40:26 -1722.794930* 0.1011 FIRE: 5 13:40:26 -1722.787503* 0.2079 FIRE: 6 13:40:26 -1722.788654* 0.2001 FIRE: 7 13:40:26 -1722.790774* 0.1849 FIRE: 8 13:40:26 -1722.793528* 0.1629 FIRE: 9 13:40:26 -1722.796486* 0.1348 FIRE: 10 13:40:26 -1722.799189* 0.1017 FIRE: 11 13:40:26 -1722.801227* 0.0649 FIRE: 12 13:40:26 -1722.802318* 0.0260 FIRE: 13 13:40:26 -1722.802351* 0.0218 FIRE: 14 13:40:26 -1722.802362* 0.0216 FIRE: 15 13:40:26 -1722.802384* 0.0211 FIRE: 16 13:40:26 -1722.802414* 0.0204 FIRE: 17 13:40:26 -1722.802453* 0.0195 FIRE: 18 13:40:26 -1722.802496* 0.0184 FIRE: 19 13:40:26 -1722.802544* 0.0171 FIRE: 20 13:40:26 -1722.802592* 0.0156 FIRE: 21 13:40:26 -1722.802643* 0.0137 FIRE: 22 13:40:26 -1722.802694* 0.0115 FIRE: 23 13:40:26 -1722.802738* 0.0088 FIRE: 24 13:40:26 -1722.802768* 0.0056 FIRE: 25 13:40:26 -1722.802777* 0.0034 FIRE: 26 13:40:26 -1722.802777* 0.0034 FIRE: 27 13:40:26 -1722.802777* 0.0033 FIRE: 28 13:40:26 -1722.802778* 0.0033 FIRE: 29 13:40:26 -1722.802778* 0.0032 FIRE: 30 13:40:26 -1722.802779* 0.0031 FIRE: 31 13:40:26 -1722.802779* 0.0029 FIRE: 32 13:40:26 -1722.802780* 0.0028 FIRE: 33 13:40:26 -1722.802780* 0.0026 FIRE: 34 13:40:26 -1722.802781* 0.0024 FIRE: 35 13:40:26 -1722.802782* 0.0021 FIRE: 36 13:40:26 -1722.802783* 0.0017 FIRE: 37 13:40:26 -1722.802784* 0.0013 FIRE: 38 13:40:26 -1722.802785* 0.0011 FIRE: 39 13:40:26 -1722.802785* 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.608385 Iterations: 391 Function evaluations: 701 Current VFE: 2.608385067235531 Energy of Supercell: -1732.34273806483 Unrelaxed Cell Volume: 3897.3718334067307 Current Relaxed Cell Volume: 3894.534117483949 Current Relaxation Volume: 2.8377159227816264 Current Cell: [[ 1.57332535e+01 0.00000000e+00 0.00000000e+00] [-2.67190898e-05 1.57332507e+01 0.00000000e+00] [-2.33911177e-05 1.12391501e-05 1.57332524e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:33 -1722.804982* 0.0030 FIRE: 1 13:40:33 -1722.804983* 0.0026 FIRE: 2 13:40:33 -1722.804985* 0.0018 FIRE: 3 13:40:33 -1722.804986* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.608381 Iterations: 194 Function evaluations: 399 Current VFE: 2.6083813259567705 Energy of Supercell: -1732.34273806483 Unrelaxed Cell Volume: 3897.3718334067307 Current Relaxed Cell Volume: 3894.531107232407 Current Relaxation Volume: 2.840726174323663 Current Cell: [[ 1.57332480e+01 0.00000000e+00 0.00000000e+00] [-3.77405060e-07 1.57332483e+01 0.00000000e+00] [-8.71185624e-06 1.82779714e-05 1.57332481e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:36 -1722.804986* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.608381 Iterations: 197 Function evaluations: 400 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:40 -1722.804986* 0.0008 FIRE: 1 13:40:40 -1722.804986* 0.0007 FIRE: 2 13:40:40 -1722.804986* 0.0005 FIRE: 3 13:40:40 -1722.804986* 0.0003 FIRE: 4 13:40:40 -1722.804986* 0.0001 FIRE: 5 13:40:40 -1722.804986* 0.0002 FIRE: 6 13:40:40 -1722.804986* 0.0002 FIRE: 7 13:40:40 -1722.804986* 0.0002 FIRE: 8 13:40:40 -1722.804986* 0.0001 FIRE: 9 13:40:40 -1722.804986* 0.0001 FIRE: 10 13:40:40 -1722.804986* 0.0001 FIRE: 11 13:40:40 -1722.804986* 0.0001 FIRE: 12 13:40:40 -1722.804986* 0.0000 FIRE: 13 13:40:40 -1722.804986* 0.0000 FIRE: 14 13:40:40 -1722.804986* 0.0000 FIRE: 15 13:40:40 -1722.804986* 0.0000 FIRE: 16 13:40:40 -1722.804986* 0.0000 FIRE: 17 13:40:40 -1722.804986* 0.0000 FIRE: 18 13:40:40 -1722.804986* 0.0000 FIRE: 19 13:40:40 -1722.804986* 0.0000 FIRE: 20 13:40:40 -1722.804986* 0.0000 Optimization terminated successfully. Current function value: 2.608381 Iterations: 305 Function evaluations: 609 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.608380640061341 Vacancy Formation Energy (unrelaxed): 2.7749465281133325 Unrelaxed Cell Volume: 3897.3718334067307 Relaxed Cell Volume: 3894.531107232407 Relaxation Volume: 2.840726174323663 Relaxed Cell Vector: [15.733244822330997, -6.272964737107781e-07, 15.733246013880173, 6.75092351665565e-07, 1.2155918624705206e-06, 15.733247552283633] Unrelaxed Cell Vector: [15.737072564661505, 0.0, 15.737072564661505, 0.0, 0.0, 15.737072564661505] Relaxed Cell: [[ 1.57332448e+01 0.00000000e+00 0.00000000e+00] [-6.27296474e-07 1.57332460e+01 0.00000000e+00] [ 6.75092352e-07 1.21559186e-06 1.57332476e+01]] Unrelaxed Cell: [[15.73707256 0. 0. ] [ 0. 15.73707256 0. ] [ 0. 0. 15.73707256]] Supercell Size: 6 Unrelaxed Cell: [[18.88448708 0. 0. ] [ 0. 18.88448708 0. ] [ 0. 0. 18.88448708]] Unrelaxed Cell Vector: [18.884487077593807, 0.0, 18.884487077593807, 0.0, 0.0, 18.884487077593807] Unrelaxed Cell Energy: -2993.4882513748544 Energy of Unrelaxed Cell With Vacancy: -2993.4882513748544 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:45 -2983.783934* 0.6795 FIRE: 1 13:40:45 -2983.820225* 0.5884 FIRE: 2 13:40:45 -2983.874616* 0.4211 FIRE: 3 13:40:45 -2983.921084* 0.2040 FIRE: 4 13:40:45 -2983.940401* 0.1012 FIRE: 5 13:40:45 -2983.932959* 0.2081 FIRE: 6 13:40:45 -2983.934125* 0.2003 FIRE: 7 13:40:45 -2983.936276* 0.1851 FIRE: 8 13:40:45 -2983.939079* 0.1630 FIRE: 9 13:40:45 -2983.942100* 0.1349 FIRE: 10 13:40:45 -2983.944881* 0.1017 FIRE: 11 13:40:45 -2983.947006* 0.0649 FIRE: 12 13:40:45 -2983.948189* 0.0260 FIRE: 13 13:40:45 -2983.948314* 0.0228 FIRE: 14 13:40:45 -2983.948325* 0.0225 FIRE: 15 13:40:45 -2983.948346* 0.0220 FIRE: 16 13:40:45 -2983.948377* 0.0214 FIRE: 17 13:40:45 -2983.948415* 0.0204 FIRE: 18 13:40:45 -2983.948459* 0.0193 FIRE: 19 13:40:45 -2983.948507* 0.0180 FIRE: 20 13:40:45 -2983.948557* 0.0165 FIRE: 21 13:40:45 -2983.948610* 0.0146 FIRE: 22 13:40:45 -2983.948665* 0.0123 FIRE: 23 13:40:45 -2983.948715* 0.0096 FIRE: 24 13:40:45 -2983.948755* 0.0064 FIRE: 25 13:40:45 -2983.948778* 0.0028 FIRE: 26 13:40:45 -2983.948783* 0.0051 FIRE: 27 13:40:45 -2983.948783* 0.0050 FIRE: 28 13:40:45 -2983.948784* 0.0049 FIRE: 29 13:40:45 -2983.948786* 0.0048 FIRE: 30 13:40:45 -2983.948788* 0.0045 FIRE: 31 13:40:45 -2983.948790* 0.0043 FIRE: 32 13:40:45 -2983.948793* 0.0040 FIRE: 33 13:40:45 -2983.948796* 0.0036 FIRE: 34 13:40:45 -2983.948799* 0.0032 FIRE: 35 13:40:45 -2983.948803* 0.0027 FIRE: 36 13:40:45 -2983.948807* 0.0021 FIRE: 37 13:40:45 -2983.948810* 0.0015 FIRE: 38 13:40:45 -2983.948814* 0.0010 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.608795 Iterations: 418 Function evaluations: 752 Current VFE: 2.608795378344894 Energy of Supercell: -2993.4882513748544 Unrelaxed Cell Volume: 6734.658528126836 Current Relaxed Cell Volume: 6731.825469790011 Current Relaxation Volume: 2.833058336825161 Current Cell: [[1.88818381e+01 0.00000000e+00 0.00000000e+00] [1.64883134e-06 1.88818388e+01 0.00000000e+00] [3.15823190e-07 6.56736889e-07 1.88818391e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:53 -2983.950085* 0.0017 FIRE: 1 13:40:53 -2983.950087* 0.0015 FIRE: 2 13:40:53 -2983.950089* 0.0011 FIRE: 3 13:40:53 -2983.950092* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.608788 Iterations: 129 Function evaluations: 305 Current VFE: 2.6087883255522684 Energy of Supercell: -2993.4882513748544 Unrelaxed Cell Volume: 6734.658528126836 Current Relaxed Cell Volume: 6731.823678276265 Current Relaxation Volume: 2.8348498505711177 Current Cell: [[1.88818377e+01 0.00000000e+00 0.00000000e+00] [1.68431687e-06 1.88818367e+01 0.00000000e+00] [3.22572881e-07 6.53789261e-07 1.88818366e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:54 -2983.950092* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.608788 Iterations: 118 Function evaluations: 283 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:56 -2983.950092* 0.0008 FIRE: 1 13:40:56 -2983.950093* 0.0007 FIRE: 2 13:40:56 -2983.950094* 0.0006 FIRE: 3 13:40:56 -2983.950095* 0.0005 FIRE: 4 13:40:56 -2983.950097* 0.0004 FIRE: 5 13:40:56 -2983.950097* 0.0002 FIRE: 6 13:40:56 -2983.950098* 0.0002 FIRE: 7 13:40:56 -2983.950098* 0.0002 FIRE: 8 13:40:56 -2983.950098* 0.0002 FIRE: 9 13:40:56 -2983.950098* 0.0002 FIRE: 10 13:40:56 -2983.950098* 0.0001 FIRE: 11 13:40:56 -2983.950098* 0.0001 FIRE: 12 13:40:56 -2983.950098* 0.0001 FIRE: 13 13:40:56 -2983.950098* 0.0001 FIRE: 14 13:40:56 -2983.950098* 0.0001 FIRE: 15 13:40:56 -2983.950098* 0.0001 FIRE: 16 13:40:56 -2983.950098* 0.0001 FIRE: 17 13:40:56 -2983.950098* 0.0000 FIRE: 18 13:40:56 -2983.950098* 0.0000 FIRE: 19 13:40:56 -2983.950098* 0.0000 FIRE: 20 13:40:56 -2983.950098* 0.0000 Optimization terminated successfully. Current function value: 2.608782 Iterations: 185 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.60878249067855 Vacancy Formation Energy (unrelaxed): 2.774946528100827 Unrelaxed Cell Volume: 6734.658528126836 Relaxed Cell Volume: 6731.823678276265 Relaxation Volume: 2.8348498505711177 Relaxed Cell Vector: [18.881834954218213, 1.6575642205528222e-06, 18.881834540771614, 3.2581932212221385e-07, 6.745989415866482e-07, 18.881834770977868] Unrelaxed Cell Vector: [18.884487077593807, 0.0, 18.884487077593807, 0.0, 0.0, 18.884487077593807] Relaxed Cell: [[1.88818350e+01 0.00000000e+00 0.00000000e+00] [1.65756422e-06 1.88818345e+01 0.00000000e+00] [3.25819322e-07 6.74598942e-07 1.88818348e+01]] Unrelaxed Cell: [[18.88448708 0. 0. ] [ 0. 18.88448708 0. ] [ 0. 0. 18.88448708]] Supercell Size: 7 Unrelaxed Cell: [[22.03190159 0. 0. ] [ 0. 22.03190159 0. ] [ 0. 0. 22.03190159]] Unrelaxed Cell Vector: [22.031901590526108, 0.0, 22.031901590526108, 0.0, 0.0, 22.031901590526108] Unrelaxed Cell Energy: -4753.548473249688 Energy of Unrelaxed Cell With Vacancy: -4753.548473249688 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:59 -4743.844156* 0.6795 FIRE: 1 13:40:59 -4743.880447* 0.5884 FIRE: 2 13:40:59 -4743.934838* 0.4211 FIRE: 3 13:40:59 -4743.981307* 0.2040 FIRE: 4 13:40:59 -4744.000622* 0.1013 FIRE: 5 13:40:59 -4743.993167* 0.2081 FIRE: 6 13:40:59 -4743.994333* 0.2003 FIRE: 7 13:40:59 -4743.996485* 0.1851 FIRE: 8 13:40:59 -4743.999289* 0.1630 FIRE: 9 13:40:59 -4744.002318* 0.1349 FIRE: 10 13:40:59 -4744.005111* 0.1017 FIRE: 11 13:40:59 -4744.007260* 0.0650 FIRE: 12 13:40:59 -4744.008478* 0.0262 FIRE: 13 13:40:59 -4744.008663* 0.0228 FIRE: 14 13:40:59 -4744.008675* 0.0226 FIRE: 15 13:40:59 -4744.008698* 0.0221 FIRE: 16 13:40:59 -4744.008731* 0.0214 FIRE: 17 13:40:59 -4744.008772* 0.0205 FIRE: 18 13:40:59 -4744.008819* 0.0194 FIRE: 19 13:40:59 -4744.008872* 0.0181 FIRE: 20 13:40:59 -4744.008926* 0.0166 FIRE: 21 13:40:59 -4744.008985* 0.0148 FIRE: 22 13:40:59 -4744.009046* 0.0126 FIRE: 23 13:40:59 -4744.009104* 0.0099 FIRE: 24 13:40:59 -4744.009153* 0.0068 FIRE: 25 13:40:59 -4744.009188* 0.0034 FIRE: 26 13:40:59 -4744.009207* 0.0047 FIRE: 27 13:40:59 -4744.009212* 0.0066 FIRE: 28 13:40:59 -4744.009214* 0.0065 FIRE: 29 13:40:59 -4744.009217* 0.0063 FIRE: 30 13:40:59 -4744.009221* 0.0060 FIRE: 31 13:40:59 -4744.009226* 0.0057 FIRE: 32 13:40:59 -4744.009232* 0.0052 FIRE: 33 13:40:59 -4744.009239* 0.0047 FIRE: 34 13:40:59 -4744.009246* 0.0042 FIRE: 35 13:40:59 -4744.009254* 0.0035 FIRE: 36 13:40:59 -4744.009262* 0.0027 FIRE: 37 13:40:59 -4744.009270* 0.0021 FIRE: 38 13:40:59 -4744.009277* 0.0015 FIRE: 39 13:40:59 -4744.009283* 0.0011 FIRE: 40 13:40:59 -4744.009287* 0.0018 FIRE: 41 13:40:59 -4744.009290* 0.0028 FIRE: 42 13:40:59 -4744.009292* 0.0034 FIRE: 43 13:40:59 -4744.009296* 0.0037 FIRE: 44 13:40:59 -4744.009300* 0.0034 FIRE: 45 13:40:59 -4744.009304* 0.0025 FIRE: 46 13:40:59 -4744.009306* 0.0011 FIRE: 47 13:40:59 -4744.009306* 0.0010 FIRE: 48 13:40:59 -4744.009306* 0.0010 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.608994 Iterations: 288 Function evaluations: 561 Current VFE: 2.608994235136379 Energy of Supercell: -4753.548473249688 Unrelaxed Cell Volume: 10694.38831086808 Current Relaxed Cell Volume: 10691.55527487227 Current Relaxation Volume: 2.83303599581086 Current Cell: [[2.20299559e+01 0.00000000e+00 0.00000000e+00] [4.22278803e-05 2.20299561e+01 0.00000000e+00] [2.39010719e-05 4.42265052e-05 2.20299558e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:06 -4744.010108* 0.0019 FIRE: 1 13:41:06 -4744.010109* 0.0016 FIRE: 2 13:41:06 -4744.010110* 0.0010 FIRE: 3 13:41:06 -4744.010110* 0.0003 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.608992 Iterations: 247 Function evaluations: 482 Current VFE: 2.608991941741806 Energy of Supercell: -4753.548473249688 Unrelaxed Cell Volume: 10694.38831086808 Current Relaxed Cell Volume: 10691.553565897872 Current Relaxation Volume: 2.8347449702087033 Current Cell: [[ 2.20299551e+01 0.00000000e+00 0.00000000e+00] [ 1.35062691e-06 2.20299532e+01 0.00000000e+00] [-1.56642325e-07 1.86993500e-06 2.20299560e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:11 -4744.010110* 0.0003 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.608992 Iterations: 119 Function evaluations: 290 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:14 -4744.010110* 0.0003 FIRE: 1 13:41:14 -4744.010110* 0.0002 FIRE: 2 13:41:14 -4744.010111* 0.0002 FIRE: 3 13:41:14 -4744.010111* 0.0001 FIRE: 4 13:41:14 -4744.010111* 0.0001 FIRE: 5 13:41:14 -4744.010111* 0.0002 FIRE: 6 13:41:14 -4744.010111* 0.0002 FIRE: 7 13:41:14 -4744.010111* 0.0002 FIRE: 8 13:41:14 -4744.010111* 0.0002 FIRE: 9 13:41:14 -4744.010111* 0.0002 FIRE: 10 13:41:14 -4744.010111* 0.0001 FIRE: 11 13:41:14 -4744.010111* 0.0001 FIRE: 12 13:41:14 -4744.010111* 0.0001 FIRE: 13 13:41:14 -4744.010111* 0.0001 FIRE: 14 13:41:14 -4744.010111* 0.0000 FIRE: 15 13:41:14 -4744.010111* 0.0000 FIRE: 16 13:41:14 -4744.010111* 0.0000 FIRE: 17 13:41:14 -4744.010111* 0.0000 FIRE: 18 13:41:14 -4744.010111* 0.0000 FIRE: 19 13:41:14 -4744.010111* 0.0000 FIRE: 20 13:41:14 -4744.010111* 0.0000 Optimization terminated successfully. Current function value: 2.608991 Iterations: 173 Function evaluations: 420 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.608991339282511 Vacancy Formation Energy (unrelaxed): 2.774946528131295 Unrelaxed Cell Volume: 10694.38831086808 Relaxed Cell Volume: 10691.553565897872 Relaxation Volume: 2.8347449702087033 Relaxed Cell Vector: [22.029953852737478, 1.3407653700803814e-06, 22.029954073592517, -1.609509659223191e-07, 1.8675599480508653e-06, 22.029955077935558] Unrelaxed Cell Vector: [22.031901590526108, 0.0, 22.031901590526108, 0.0, 0.0, 22.031901590526108] Relaxed Cell: [[ 2.20299539e+01 0.00000000e+00 0.00000000e+00] [ 1.34076537e-06 2.20299541e+01 0.00000000e+00] [-1.60950966e-07 1.86755995e-06 2.20299551e+01]] Unrelaxed Cell: [[22.03190159 0. 0. ] [ 0. 22.03190159 0. ] [ 0. 0. 22.03190159]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.7749465281133325, 2.774946528100827, 2.774946528131295] Formation Energy By Size: [2.608380640061341, 2.60878249067855, 2.608991339282511] Relaxation Volume By Size: [2.840726174323663, 2.8348498505711177, 2.8347449702087033] [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: [2.77494653 2.77494653] Fitting Results: (array([2.77494653e+00, 3.71022855e-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: [2.60838064 2.60878249] Fitting Results: (array([ 2.60933448, -0.1192304 ]), 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: [2.84072617 2.83484985] Fitting Results: (array([2.82677798, 1.74352463]), 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: [2.77494653 2.77494653] Fitting Results: (array([ 2.77494653e+00, -1.77740952e-08]), 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: [2.60878249 2.60899134] Fitting Results: (array([ 2.60934655, -0.12183603]), 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: [2.83484985 2.83474497] Fitting Results: (array([2.83456659, 0.06118407]), 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: [2.77494653 2.77494653 2.77494653] Fitting Results: (array([ 2.77494653e+00, -2.52572846e-09]), array([3.83736861e-22]), 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: [2.60838064 2.60878249 2.60899134] Fitting Results: (array([ 2.60933989, -0.11998672]), array([5.64417032e-12]), 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: [2.84072617 2.83484985 2.83474497] Fitting Results: (array([2.83026959, 1.25520174]), array([2.35290599e-06]), 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: [2.77494653 2.77494653 2.77494653] Fitting Results: (array([ 2.77494653e+00, -1.33002310e-07, 5.56223477e-07]), 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: [2.60838064 2.60878249 2.60899134] Fitting Results: (array([ 2.60935919, -0.13581071, 0.06745787]), 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: [2.84072617 2.83484985 2.83474497] Fitting Results: (array([ 2.84273207, -8.96167369, 43.55468169]), 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: [2.77494653 2.77494653 2.77494653] Fitting Results: (array([ 2.77494653e+00, -7.03381084e-08, 1.30393044e-06]), 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: [2.60838064 2.60878249 2.60899134] Fitting Results: (array([ 2.60935572, -0.1282109 , 0.15813854]), 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: [2.84072617 2.83484985 2.83474497] Fitting Results: (array([ 2.84049149, -4.05479819, 102.10334094]), 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: [2.77494653 2.77494653 2.77494653] Fitting Results: (array([ 2.77494653e+00, -4.96557512e-08, 4.22547978e-06]), 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: [2.60838064 2.60878249 2.60899134] Fitting Results: (array([ 2.60935346, -0.12570257, 0.51245923]), 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: [2.84072617 2.83484985 2.83474497] Fitting Results: (array([ 2.83903254, -2.435281 , 330.87317297]), 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: [[2.77494652808365, 2.7749465281831145], [2.7749465281282397], [2.7749465282873937], [2.7749465282587797], [2.774946528240149]] Formation Energy Fits By Size: [[2.609334483284607, 2.609346546356966], [2.609339891130654], [2.6093591931263713], [2.6093557228929227], [2.6093534632562534]] Relaxation Volume Fits By Size: [[2.826777977284654, 2.834566591009637], [2.830269593905195], [2.8427320731406662], [2.840491490719405], [2.8390325392464404]] [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" 2.7749465281831145 "source-unit" "eV" "source-std-uncert-value" 6.02459303920918e-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" [ "bcc" ] } "host-a" { "source-value" 3.147414512932301 "source-unit" "angstrom" } "host-b" { "source-value" 3.147414512932301 "source-unit" "angstrom" } "host-c" { "source-value" 3.147414512932301 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.929370952259003 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.147414512932301 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.147414512932301 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.147414512932301 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mo" ] } } { "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" 2.609346546356966 "source-unit" "eV" "source-std-uncert-value" 1.2661111072793513e-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" [ "bcc" ] } "host-a" { "source-value" 3.147414512932301 "source-unit" "angstrom" } "host-b" { "source-value" 3.147414512932301 "source-unit" "angstrom" } "host-c" { "source-value" 3.147414512932301 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.929370952259003 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.147414512932301 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.147414512932301 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.147414512932301 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mo" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.834566591009637 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008189416363058432 } "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" [ "bcc" ] } "host-a" { "source-value" 3.147414512932301 "source-unit" "angstrom" } "host-b" { "source-value" 3.147414512932301 "source-unit" "angstrom" } "host-c" { "source-value" 3.147414512932301 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } } ]