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: Ni fcc EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 [3.520000368356705] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.08000147 0. 0. ] [ 0. 14.08000147 0. ] [ 0. 0. 14.08000147]] Unrelaxed Cell Vector: [14.08000147342682, 0.0, 14.08000147342682, 0.0, 0.0, 14.08000147342682] Unrelaxed Cell Energy: -1139.2000032239953 Energy of Unrelaxed Cell With Vacancy: -1139.2000032239953 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:15 -1133.057999* 0.3970 FIRE: 1 13:58:15 -1133.077390* 0.3508 FIRE: 2 13:58:15 -1133.106991* 0.2640 FIRE: 3 13:58:15 -1133.133372* 0.1477 FIRE: 4 13:58:15 -1133.146198* 0.0759 FIRE: 5 13:58:15 -1133.145006* 0.0948 FIRE: 6 13:58:15 -1133.145777* 0.0907 FIRE: 7 13:58:15 -1133.147203* 0.0826 FIRE: 8 13:58:15 -1133.149067* 0.0710 FIRE: 9 13:58:15 -1133.151092* 0.0562 FIRE: 10 13:58:15 -1133.152984* 0.0393 FIRE: 11 13:58:15 -1133.154484* 0.0280 FIRE: 12 13:58:15 -1133.155423* 0.0161 FIRE: 13 13:58:15 -1133.155788* 0.0199 FIRE: 14 13:58:15 -1133.155802* 0.0197 FIRE: 15 13:58:15 -1133.155830* 0.0193 FIRE: 16 13:58:15 -1133.155871* 0.0188 FIRE: 17 13:58:15 -1133.155924* 0.0181 FIRE: 18 13:58:15 -1133.155987* 0.0173 FIRE: 19 13:58:15 -1133.156058* 0.0163 FIRE: 20 13:58:15 -1133.156135* 0.0152 FIRE: 21 13:58:15 -1133.156225* 0.0139 FIRE: 22 13:58:15 -1133.156327* 0.0122 FIRE: 23 13:58:15 -1133.156439* 0.0104 FIRE: 24 13:58:15 -1133.156558* 0.0082 FIRE: 25 13:58:15 -1133.156681* 0.0087 FIRE: 26 13:58:15 -1133.156804* 0.0091 FIRE: 27 13:58:15 -1133.156925* 0.0090 FIRE: 28 13:58:15 -1133.157045* 0.0085 FIRE: 29 13:58:15 -1133.157161* 0.0077 FIRE: 30 13:58:15 -1133.157266* 0.0059 FIRE: 31 13:58:15 -1133.157340* 0.0029 FIRE: 32 13:58:15 -1133.157356* 0.0022 FIRE: 33 13:58:15 -1133.157357* 0.0022 FIRE: 34 13:58:15 -1133.157359* 0.0021 FIRE: 35 13:58:15 -1133.157361* 0.0020 FIRE: 36 13:58:15 -1133.157363* 0.0019 FIRE: 37 13:58:15 -1133.157367* 0.0017 FIRE: 38 13:58:15 -1133.157370* 0.0016 FIRE: 39 13:58:15 -1133.157373* 0.0014 FIRE: 40 13:58:15 -1133.157377* 0.0012 FIRE: 41 13:58:15 -1133.157380* 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591840 Iterations: 342 Function evaluations: 634 Current VFE: 1.5918397684436059 Energy of Supercell: -1139.2000032239953 Unrelaxed Cell Volume: 2791.3101883047802 Current Relaxed Cell Volume: 2789.339152686926 Current Relaxation Volume: 1.9710356178543407 Current Cell: [[1.40766859e+01 0.00000000e+00 0.00000000e+00] [1.96249848e-07 1.40766873e+01 0.00000000e+00] [5.70185993e-06 6.72837528e-06 1.40766865e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:19 -1133.158163* 0.0010 FIRE: 1 13:58:19 -1133.158164* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591839 Iterations: 202 Function evaluations: 406 Current VFE: 1.591838906256271 Energy of Supercell: -1139.2000032239953 Unrelaxed Cell Volume: 2791.3101883047802 Current Relaxed Cell Volume: 2789.3390301236286 Current Relaxation Volume: 1.9711581811516226 Current Cell: [[ 1.40766866e+01 0.00000000e+00 0.00000000e+00] [ 4.00592413e-07 1.40766865e+01 0.00000000e+00] [-1.39622989e-07 -5.84461304e-07 1.40766861e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:20 -1133.158164* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591839 Iterations: 119 Function evaluations: 286 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:22 -1133.158164* 0.0009 FIRE: 1 13:58:22 -1133.158165* 0.0009 FIRE: 2 13:58:22 -1133.158166* 0.0008 FIRE: 3 13:58:22 -1133.158168* 0.0006 FIRE: 4 13:58:22 -1133.158169* 0.0005 FIRE: 5 13:58:22 -1133.158171* 0.0004 FIRE: 6 13:58:22 -1133.158171* 0.0003 FIRE: 7 13:58:22 -1133.158171* 0.0003 FIRE: 8 13:58:22 -1133.158171* 0.0003 FIRE: 9 13:58:22 -1133.158171* 0.0002 FIRE: 10 13:58:22 -1133.158171* 0.0002 FIRE: 11 13:58:22 -1133.158171* 0.0002 FIRE: 12 13:58:22 -1133.158171* 0.0002 FIRE: 13 13:58:22 -1133.158171* 0.0002 FIRE: 14 13:58:22 -1133.158171* 0.0001 FIRE: 15 13:58:22 -1133.158171* 0.0001 FIRE: 16 13:58:22 -1133.158171* 0.0001 FIRE: 17 13:58:22 -1133.158172* 0.0001 FIRE: 18 13:58:22 -1133.158171* 0.0001 FIRE: 19 13:58:22 -1133.158171* 0.0001 FIRE: 20 13:58:22 -1133.158171* 0.0001 Optimization terminated successfully. Current function value: 1.591832 Iterations: 168 Function evaluations: 414 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.591831713207739 Vacancy Formation Energy (unrelaxed): 1.6920040027869163 Unrelaxed Cell Volume: 2791.3101883047802 Relaxed Cell Volume: 2789.3390301236286 Relaxation Volume: 1.9711581811516226 Relaxed Cell Vector: [14.076687793808581, 4.0762268443692674e-07, 14.07668775084041, -1.4393257349558882e-07, -5.810553455939449e-07, 14.076686945555497] Unrelaxed Cell Vector: [14.08000147342682, 0.0, 14.08000147342682, 0.0, 0.0, 14.08000147342682] Relaxed Cell: [[ 1.40766878e+01 0.00000000e+00 0.00000000e+00] [ 4.07622684e-07 1.40766878e+01 0.00000000e+00] [-1.43932573e-07 -5.81055346e-07 1.40766869e+01]] Unrelaxed Cell: [[14.08000147 0. 0. ] [ 0. 14.08000147 0. ] [ 0. 0. 14.08000147]] Supercell Size: 5 Unrelaxed Cell: [[17.60000184 0. 0. ] [ 0. 17.60000184 0. ] [ 0. 0. 17.60000184]] Unrelaxed Cell Vector: [17.600001841783527, 0.0, 17.600001841783527, 0.0, 0.0, 17.600001841783527] Unrelaxed Cell Energy: -2225.000006296849 Energy of Unrelaxed Cell With Vacancy: -2225.000006296849 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:24 -2218.858002* 0.3970 FIRE: 1 13:58:24 -2218.877393* 0.3508 FIRE: 2 13:58:24 -2218.906994* 0.2640 FIRE: 3 13:58:24 -2218.933375* 0.1477 FIRE: 4 13:58:24 -2218.946202* 0.0759 FIRE: 5 13:58:24 -2218.945009* 0.0948 FIRE: 6 13:58:24 -2218.945781* 0.0907 FIRE: 7 13:58:24 -2218.947207* 0.0826 FIRE: 8 13:58:24 -2218.949073* 0.0710 FIRE: 9 13:58:24 -2218.951099* 0.0562 FIRE: 10 13:58:24 -2218.952993* 0.0394 FIRE: 11 13:58:24 -2218.954496* 0.0280 FIRE: 12 13:58:24 -2218.955437* 0.0162 FIRE: 13 13:58:24 -2218.955804* 0.0199 FIRE: 14 13:58:24 -2218.955818* 0.0197 FIRE: 15 13:58:24 -2218.955846* 0.0193 FIRE: 16 13:58:24 -2218.955887* 0.0188 FIRE: 17 13:58:24 -2218.955939* 0.0181 FIRE: 18 13:58:24 -2218.956002* 0.0173 FIRE: 19 13:58:24 -2218.956073* 0.0163 FIRE: 20 13:58:24 -2218.956151* 0.0152 FIRE: 21 13:58:24 -2218.956242* 0.0139 FIRE: 22 13:58:24 -2218.956345* 0.0123 FIRE: 23 13:58:24 -2218.956460* 0.0104 FIRE: 24 13:58:24 -2218.956584* 0.0083 FIRE: 25 13:58:24 -2218.956715* 0.0088 FIRE: 26 13:58:24 -2218.956849* 0.0091 FIRE: 27 13:58:24 -2218.956988* 0.0092 FIRE: 28 13:58:24 -2218.957131* 0.0087 FIRE: 29 13:58:24 -2218.957279* 0.0079 FIRE: 30 13:58:24 -2218.957424* 0.0061 FIRE: 31 13:58:24 -2218.957547* 0.0033 FIRE: 32 13:58:24 -2218.957622* 0.0027 FIRE: 33 13:58:24 -2218.957633* 0.0043 FIRE: 34 13:58:24 -2218.957636* 0.0042 FIRE: 35 13:58:24 -2218.957641* 0.0040 FIRE: 36 13:58:24 -2218.957648* 0.0036 FIRE: 37 13:58:24 -2218.957656* 0.0032 FIRE: 38 13:58:24 -2218.957665* 0.0027 FIRE: 39 13:58:24 -2218.957674* 0.0022 FIRE: 40 13:58:24 -2218.957682* 0.0016 FIRE: 41 13:58:24 -2218.957690* 0.0014 FIRE: 42 13:58:24 -2218.957697* 0.0016 FIRE: 43 13:58:24 -2218.957704* 0.0017 FIRE: 44 13:58:24 -2218.957710* 0.0016 FIRE: 45 13:58:24 -2218.957715* 0.0012 FIRE: 46 13:58:24 -2218.957718* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591887 Iterations: 374 Function evaluations: 673 Current VFE: 1.591887207649961 Energy of Supercell: -2225.000006296849 Unrelaxed Cell Volume: 5451.777711532778 Current Relaxed Cell Volume: 5449.807620953483 Current Relaxation Volume: 1.9700905792951744 Current Cell: [[ 1.75978810e+01 0.00000000e+00 0.00000000e+00] [-9.60624051e-07 1.75978825e+01 0.00000000e+00] [ 6.73960361e-07 1.31254248e-06 1.75978812e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:30 -2218.958119* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591887 Iterations: 121 Function evaluations: 304 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:32 -2218.958119* 0.0009 FIRE: 1 13:58:32 -2218.958120* 0.0008 FIRE: 2 13:58:32 -2218.958120* 0.0006 FIRE: 3 13:58:32 -2218.958121* 0.0004 FIRE: 4 13:58:32 -2218.958122* 0.0004 FIRE: 5 13:58:32 -2218.958123* 0.0005 FIRE: 6 13:58:32 -2218.958123* 0.0004 FIRE: 7 13:58:32 -2218.958124* 0.0003 FIRE: 8 13:58:32 -2218.958124* 0.0002 FIRE: 9 13:58:32 -2218.958124* 0.0003 FIRE: 10 13:58:32 -2218.958124* 0.0003 FIRE: 11 13:58:32 -2218.958124* 0.0003 FIRE: 12 13:58:32 -2218.958124* 0.0002 FIRE: 13 13:58:32 -2218.958124* 0.0002 FIRE: 14 13:58:32 -2218.958124* 0.0001 FIRE: 15 13:58:32 -2218.958125* 0.0001 FIRE: 16 13:58:32 -2218.958125* 0.0001 FIRE: 17 13:58:32 -2218.958125* 0.0001 FIRE: 18 13:58:32 -2218.958125* 0.0001 FIRE: 19 13:58:32 -2218.958125* 0.0001 FIRE: 20 13:58:32 -2218.958125* 0.0001 Optimization terminated successfully. Current function value: 1.591882 Iterations: 158 Function evaluations: 401 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5918816334656185 Vacancy Formation Energy (unrelaxed): 1.692004002786689 Unrelaxed Cell Volume: 5451.777711532778 Relaxed Cell Volume: 5449.807620953483 Relaxation Volume: 1.9700905792951744 Relaxed Cell Vector: [17.59788101934567, -9.817508864914494e-07, 17.597881349965526, 6.824640676851194e-07, 1.3320031889061785e-06, 17.59788118972756] Unrelaxed Cell Vector: [17.600001841783527, 0.0, 17.600001841783527, 0.0, 0.0, 17.600001841783527] Relaxed Cell: [[ 1.75978810e+01 0.00000000e+00 0.00000000e+00] [-9.81750886e-07 1.75978813e+01 0.00000000e+00] [ 6.82464068e-07 1.33200319e-06 1.75978812e+01]] Unrelaxed Cell: [[17.60000184 0. 0. ] [ 0. 17.60000184 0. ] [ 0. 0. 17.60000184]] Supercell Size: 6 Unrelaxed Cell: [[21.12000221 0. 0. ] [ 0. 21.12000221 0. ] [ 0. 0. 21.12000221]] Unrelaxed Cell Vector: [21.120002210140232, 0.0, 21.120002210140232, 0.0, 0.0, 21.120002210140232] Unrelaxed Cell Energy: -3844.8000108811048 Energy of Unrelaxed Cell With Vacancy: -3844.8000108811048 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:36 -3838.658007* 0.3970 FIRE: 1 13:58:36 -3838.677398* 0.3508 FIRE: 2 13:58:36 -3838.706999* 0.2640 FIRE: 3 13:58:36 -3838.733380* 0.1477 FIRE: 4 13:58:36 -3838.746207* 0.0759 FIRE: 5 13:58:36 -3838.745014* 0.0948 FIRE: 6 13:58:36 -3838.745786* 0.0907 FIRE: 7 13:58:36 -3838.747212* 0.0826 FIRE: 8 13:58:36 -3838.749077* 0.0710 FIRE: 9 13:58:36 -3838.751104* 0.0562 FIRE: 10 13:58:36 -3838.752997* 0.0394 FIRE: 11 13:58:36 -3838.754500* 0.0280 FIRE: 12 13:58:36 -3838.755442* 0.0162 FIRE: 13 13:58:36 -3838.755808* 0.0199 FIRE: 14 13:58:36 -3838.755822* 0.0197 FIRE: 15 13:58:36 -3838.755850* 0.0193 FIRE: 16 13:58:36 -3838.755891* 0.0188 FIRE: 17 13:58:36 -3838.755944* 0.0181 FIRE: 18 13:58:36 -3838.756007* 0.0173 FIRE: 19 13:58:36 -3838.756078* 0.0163 FIRE: 20 13:58:36 -3838.756156* 0.0152 FIRE: 21 13:58:36 -3838.756246* 0.0139 FIRE: 22 13:58:36 -3838.756350* 0.0123 FIRE: 23 13:58:36 -3838.756465* 0.0104 FIRE: 24 13:58:36 -3838.756590* 0.0083 FIRE: 25 13:58:36 -3838.756720* 0.0088 FIRE: 26 13:58:36 -3838.756855* 0.0091 FIRE: 27 13:58:36 -3838.756993* 0.0092 FIRE: 28 13:58:36 -3838.757137* 0.0087 FIRE: 29 13:58:36 -3838.757287* 0.0079 FIRE: 30 13:58:36 -3838.757435* 0.0062 FIRE: 31 13:58:36 -3838.757566* 0.0034 FIRE: 32 13:58:36 -3838.757653* 0.0024 FIRE: 33 13:58:36 -3838.757684* 0.0042 FIRE: 34 13:58:36 -3838.757688* 0.0041 FIRE: 35 13:58:36 -3838.757694* 0.0039 FIRE: 36 13:58:36 -3838.757702* 0.0036 FIRE: 37 13:58:36 -3838.757712* 0.0031 FIRE: 38 13:58:36 -3838.757723* 0.0027 FIRE: 39 13:58:36 -3838.757734* 0.0021 FIRE: 40 13:58:36 -3838.757745* 0.0016 FIRE: 41 13:58:36 -3838.757757* 0.0015 FIRE: 42 13:58:36 -3838.757769* 0.0016 FIRE: 43 13:58:36 -3838.757781* 0.0017 FIRE: 44 13:58:36 -3838.757793* 0.0016 FIRE: 45 13:58:36 -3838.757806* 0.0013 FIRE: 46 13:58:36 -3838.757816* 0.0011 FIRE: 47 13:58:36 -3838.757824* 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591956 Iterations: 311 Function evaluations: 583 Current VFE: 1.5919556161106811 Energy of Supercell: -3844.8000108811048 Unrelaxed Cell Volume: 9420.671885528649 Current Relaxed Cell Volume: 9418.70385307974 Current Relaxation Volume: 1.9680324489090708 Current Cell: [[ 2.11185321e+01 0.00000000e+00 0.00000000e+00] [-1.54298333e-07 2.11185304e+01 0.00000000e+00] [-4.04744086e-06 1.43765838e-06 2.11185317e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:42 -3838.758055* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591956 Iterations: 130 Function evaluations: 294 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:45 -3838.758055* 0.0009 FIRE: 1 13:58:45 -3838.758056* 0.0009 FIRE: 2 13:58:45 -3838.758058* 0.0009 FIRE: 3 13:58:45 -3838.758061* 0.0008 FIRE: 4 13:58:45 -3838.758063* 0.0007 FIRE: 5 13:58:45 -3838.758066* 0.0005 FIRE: 6 13:58:45 -3838.758069* 0.0004 FIRE: 7 13:58:45 -3838.758071* 0.0004 FIRE: 8 13:58:45 -3838.758073* 0.0003 FIRE: 9 13:58:45 -3838.758075* 0.0003 FIRE: 10 13:58:45 -3838.758076* 0.0004 FIRE: 11 13:58:45 -3838.758077* 0.0003 FIRE: 12 13:58:45 -3838.758077* 0.0002 FIRE: 13 13:58:45 -3838.758077* 0.0002 FIRE: 14 13:58:45 -3838.758077* 0.0002 FIRE: 15 13:58:45 -3838.758078* 0.0002 FIRE: 16 13:58:45 -3838.758078* 0.0001 FIRE: 17 13:58:45 -3838.758078* 0.0001 FIRE: 18 13:58:45 -3838.758078* 0.0001 FIRE: 19 13:58:45 -3838.758078* 0.0001 FIRE: 20 13:58:45 -3838.758078* 0.0001 Optimization terminated successfully. Current function value: 1.591933 Iterations: 173 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5919330426308989 Vacancy Formation Energy (unrelaxed): 1.6920040027857794 Unrelaxed Cell Volume: 9420.671885528649 Relaxed Cell Volume: 9418.70385307974 Relaxation Volume: 1.9680324489090708 Relaxed Cell Vector: [21.11852923803994, -1.588533604458921e-07, 21.118529248186285, -4.052831501282458e-06, 1.4195089884072303e-06, 21.11853017402987] Unrelaxed Cell Vector: [21.120002210140232, 0.0, 21.120002210140232, 0.0, 0.0, 21.120002210140232] Relaxed Cell: [[ 2.11185292e+01 0.00000000e+00 0.00000000e+00] [-1.58853360e-07 2.11185292e+01 0.00000000e+00] [-4.05283150e-06 1.41950899e-06 2.11185302e+01]] Unrelaxed Cell: [[21.12000221 0. 0. ] [ 0. 21.12000221 0. ] [ 0. 0. 21.12000221]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.6920040027869163, 1.692004002786689, 1.6920040027857794] Formation Energy By Size: [1.591831713207739, 1.5918816334656185, 1.5919330426308989] Relaxation Volume By Size: [1.9711581811516226, 1.9700905792951744, 1.9680324489090708] [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: [1.692004 1.692004] Fitting Results: (array([1.69200400e+00, 2.97751244e-11]), 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: [1.59183171 1.59188163] Fitting Results: (array([ 1.59193401, -0.00654692]), 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: [1.97115818 1.97009058] Fitting Results: (array([1.96897047, 0.14001336]), 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: [1.692004 1.692004] Fitting Results: (array([1.69200400e+00, 2.70007592e-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: [1.59188163 1.59193304] Fitting Results: (array([ 1.59200366, -0.01525327]), 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: [1.97009058 1.96803245] Fitting Results: (array([1.96520535, 0.61065407]), 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: [1.692004 1.692004 1.692004] Fitting Results: (array([1.69200400e+00, 9.08354573e-11]), array([1.99902597e-25]), 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: [1.59183171 1.59188163 1.59193304] Fitting Results: (array([ 1.59196464, -0.00876093]), array([2.6293255e-10]), 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: [1.97115818 1.97009058 1.96803245] Fitting Results: (array([1.96731453, 0.25969632]), array([7.6833589e-07]), 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: [1.692004 1.692004 1.692004] Fitting Results: (array([ 1.69200400e+00, 1.31101264e-09, -4.23602650e-09]), 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: [1.59183171 1.59188163 1.59193304] Fitting Results: (array([ 1.59205993, -0.05301323, 0.15362844]), 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: [1.97115818 1.97009058 1.96803245] Fitting Results: (array([ 1.96216332, 2.65185089, -8.3047203 ]), 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: [1.692004 1.692004 1.692004] Fitting Results: (array([ 1.69200400e+00, 7.34851578e-10, -8.18826543e-09]), 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: [1.59183171 1.59188163 1.59193304] Fitting Results: (array([ 1.59204354, -0.03211753, 0.29696473]), 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: [1.97115818 1.97009058 1.96803245] Fitting Results: (array([ 1.96304926, 1.52228844, -16.05307572]), 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: [1.692004 1.692004 1.692004] Fitting Results: (array([ 1.69200400e+00, 5.45592693e-10, -2.18329936e-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: [1.59183171 1.59188163 1.59193304] Fitting Results: (array([ 1.59203299, -0.02525366, 0.7918196 ]), 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: [1.97115818 1.97009058 1.96803245] Fitting Results: (array([ 1.96362003, 1.15124686, -42.80353426]), 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: [[1.69200400278645, 1.6920040027845298], [1.6920040027856056], [1.692004002782979], [1.6920040027834309], [1.692004002783721]] Formation Energy Fits By Size: [[1.5919340088181466, 1.5920036596161746], [1.5919646420063225], [1.5920599337708718], [1.5920435449888874], [1.5920329862679747]] Relaxation Volume Fits By Size: [[1.9689704724293915, 1.965205346730357], [1.9673145286741165], [1.9621633246423957], [1.9630492559737527], [1.9636200306465526]] [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" 1.6920040027845298 "source-unit" "eV" "source-std-uncert-value" 2.2573479782295235e-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" 3.520000368356705 "source-unit" "angstrom" } "host-b" { "source-value" 3.520000368356705 "source-unit" "angstrom" } "host-c" { "source-value" 3.520000368356705 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.450000012593804 "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" 3.520000368356705 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.520000368356705 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.520000368356705 "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" [ "Ni" ] } } { "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" 1.5920036596161746 "source-unit" "eV" "source-std-uncert-value" 6.063284981236323e-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" 3.520000368356705 "source-unit" "angstrom" } "host-b" { "source-value" 3.520000368356705 "source-unit" "angstrom" } "host-c" { "source-value" 3.520000368356705 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.450000012593804 "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" 3.520000368356705 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.520000368356705 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.520000368356705 "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" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.965205346730357 "source-unit" "angstrom^3" "source-std-uncert-value" 0.003928364150178369 } "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" 3.520000368356705 "source-unit" "angstrom" } "host-b" { "source-value" 3.520000368356705 "source-unit" "angstrom" } "host-c" { "source-value" 3.520000368356705 "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" [ "Ni" ] } } ]