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 MEAM_LAMMPS_EtesamiAsadi_2018_Ni__MO_937008984446_002 [3.5200000256299973] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.0800001 0. 0. ] [ 0. 14.0800001 0. ] [ 0. 0. 14.0800001]] Unrelaxed Cell Vector: [14.080000102519989, 0.0, 14.080000102519989, 0.0, 0.0, 14.080000102519989] Unrelaxed Cell Energy: -1139.2000000275866 Energy of Unrelaxed Cell With Vacancy: -1139.2000000275866 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:26 -1133.373080* 0.1957 FIRE: 1 14:13:26 -1133.378380* 0.1770 FIRE: 2 14:13:26 -1133.386960* 0.1416 FIRE: 3 14:13:26 -1133.395627* 0.0932 FIRE: 4 14:13:26 -1133.401354* 0.0372 FIRE: 5 14:13:26 -1133.402727* 0.0303 FIRE: 6 14:13:26 -1133.402825* 0.0297 FIRE: 7 14:13:26 -1133.403011* 0.0286 FIRE: 8 14:13:26 -1133.403267* 0.0269 FIRE: 9 14:13:26 -1133.403569* 0.0247 FIRE: 10 14:13:26 -1133.403888* 0.0221 FIRE: 11 14:13:26 -1133.404198* 0.0192 FIRE: 12 14:13:26 -1133.404473* 0.0159 FIRE: 13 14:13:26 -1133.404717* 0.0121 FIRE: 14 14:13:26 -1133.404904* 0.0096 FIRE: 15 14:13:26 -1133.405025* 0.0133 FIRE: 16 14:13:26 -1133.405096* 0.0155 FIRE: 17 14:13:26 -1133.405150* 0.0157 FIRE: 18 14:13:26 -1133.405214* 0.0135 FIRE: 19 14:13:26 -1133.405282* 0.0087 FIRE: 20 14:13:26 -1133.405307* 0.0084 FIRE: 21 14:13:26 -1133.405314* 0.0082 FIRE: 22 14:13:26 -1133.405326* 0.0079 FIRE: 23 14:13:26 -1133.405344* 0.0074 FIRE: 24 14:13:26 -1133.405364* 0.0068 FIRE: 25 14:13:26 -1133.405387* 0.0061 FIRE: 26 14:13:26 -1133.405409* 0.0053 FIRE: 27 14:13:26 -1133.405430* 0.0043 FIRE: 28 14:13:26 -1133.405449* 0.0033 FIRE: 29 14:13:26 -1133.405465* 0.0024 FIRE: 30 14:13:26 -1133.405476* 0.0027 FIRE: 31 14:13:26 -1133.405481* 0.0026 FIRE: 32 14:13:26 -1133.405480* 0.0021 FIRE: 33 14:13:26 -1133.405481* 0.0021 FIRE: 34 14:13:26 -1133.405481* 0.0020 FIRE: 35 14:13:26 -1133.405482* 0.0018 FIRE: 36 14:13:26 -1133.405484* 0.0017 FIRE: 37 14:13:26 -1133.405485* 0.0014 FIRE: 38 14:13:26 -1133.405487* 0.0012 FIRE: 39 14:13:26 -1133.405488* 0.0010 FIRE: 40 14:13:26 -1133.405490* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.343461 Iterations: 251 Function evaluations: 491 Current VFE: 1.3434613466863539 Energy of Supercell: -1139.2000000275866 Unrelaxed Cell Volume: 2791.309372972656 Current Relaxed Cell Volume: 2789.0750139007832 Current Relaxation Volume: 2.234359071872859 Current Cell: [[1.40762432e+01 0.00000000e+00 0.00000000e+00] [6.63189986e-05 1.40762422e+01 0.00000000e+00] [3.80058308e-05 5.14172857e-05 1.40762413e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:29 -1133.406539* 0.0025 FIRE: 1 14:13:29 -1133.406540* 0.0023 FIRE: 2 14:13:29 -1133.406541* 0.0019 FIRE: 3 14:13:29 -1133.406543* 0.0014 FIRE: 4 14:13:29 -1133.406545* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.343455 Iterations: 368 Function evaluations: 665 Current VFE: 1.3434550109961947 Energy of Supercell: -1139.2000000275866 Unrelaxed Cell Volume: 2791.309372972656 Current Relaxed Cell Volume: 2789.069324068921 Current Relaxation Volume: 2.240048903734987 Current Cell: [[ 1.40762327e+01 0.00000000e+00 0.00000000e+00] [ 3.25296296e-07 1.40762326e+01 0.00000000e+00] [ 1.72358419e-07 -2.27394944e-10 1.40762327e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:32 -1133.406545* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.343455 Iterations: 92 Function evaluations: 253 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:34 -1133.406545* 0.0008 FIRE: 1 14:13:34 -1133.406545* 0.0007 FIRE: 2 14:13:34 -1133.406545* 0.0006 FIRE: 3 14:13:34 -1133.406546* 0.0005 FIRE: 4 14:13:34 -1133.406546* 0.0003 FIRE: 5 14:13:34 -1133.406546* 0.0002 FIRE: 6 14:13:34 -1133.406546* 0.0001 FIRE: 7 14:13:34 -1133.406546* 0.0002 FIRE: 8 14:13:34 -1133.406546* 0.0002 FIRE: 9 14:13:34 -1133.406546* 0.0002 FIRE: 10 14:13:34 -1133.406546* 0.0002 FIRE: 11 14:13:34 -1133.406546* 0.0001 FIRE: 12 14:13:34 -1133.406546* 0.0001 FIRE: 13 14:13:34 -1133.406546* 0.0001 FIRE: 14 14:13:34 -1133.406546* 0.0001 FIRE: 15 14:13:34 -1133.406546* 0.0001 FIRE: 16 14:13:34 -1133.406546* 0.0000 FIRE: 17 14:13:34 -1133.406546* 0.0000 FIRE: 18 14:13:34 -1133.406546* 0.0000 FIRE: 19 14:13:34 -1133.406546* 0.0000 FIRE: 20 14:13:34 -1133.406546* 0.0000 Optimization terminated successfully. Current function value: 1.343454 Iterations: 188 Function evaluations: 446 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.3434536754011788 Vacancy Formation Energy (unrelaxed): 1.3769195841221062 Unrelaxed Cell Volume: 2791.309372972656 Relaxed Cell Volume: 2789.069324068921 Relaxation Volume: 2.240048903734987 Relaxed Cell Vector: [14.076227428512581, 3.352443882265732e-07, 14.076226977939944, 1.7095748259929687e-07, -2.2580770113671466e-10, 14.076227091284702] Unrelaxed Cell Vector: [14.080000102519989, 0.0, 14.080000102519989, 0.0, 0.0, 14.080000102519989] Relaxed Cell: [[ 1.40762274e+01 0.00000000e+00 0.00000000e+00] [ 3.35244388e-07 1.40762270e+01 0.00000000e+00] [ 1.70957483e-07 -2.25807701e-10 1.40762271e+01]] Unrelaxed Cell: [[14.0800001 0. 0. ] [ 0. 14.0800001 0. ] [ 0. 0. 14.0800001]] Supercell Size: 5 Unrelaxed Cell: [[17.60000013 0. 0. ] [ 0. 17.60000013 0. ] [ 0. 0. 17.60000013]] Unrelaxed Cell Vector: [17.600000128149986, 0.0, 17.600000128149986, 0.0, 0.0, 17.600000128149986] Unrelaxed Cell Energy: -2225.000000053957 Energy of Unrelaxed Cell With Vacancy: -2225.000000053957 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:36 -2219.173080* 0.1957 FIRE: 1 14:13:36 -2219.178380* 0.1770 FIRE: 2 14:13:36 -2219.186960* 0.1416 FIRE: 3 14:13:36 -2219.195631* 0.0932 FIRE: 4 14:13:36 -2219.201388* 0.0373 FIRE: 5 14:13:36 -2219.202867* 0.0303 FIRE: 6 14:13:36 -2219.202974* 0.0297 FIRE: 7 14:13:36 -2219.203177* 0.0286 FIRE: 8 14:13:36 -2219.203457* 0.0269 FIRE: 9 14:13:36 -2219.203790* 0.0248 FIRE: 10 14:13:36 -2219.204147* 0.0222 FIRE: 11 14:13:36 -2219.204498* 0.0193 FIRE: 12 14:13:36 -2219.204819* 0.0161 FIRE: 13 14:13:36 -2219.205117* 0.0123 FIRE: 14 14:13:36 -2219.205368* 0.0107 FIRE: 15 14:13:36 -2219.205562* 0.0145 FIRE: 16 14:13:36 -2219.205713* 0.0168 FIRE: 17 14:13:36 -2219.205853* 0.0171 FIRE: 18 14:13:36 -2219.206001* 0.0147 FIRE: 19 14:13:36 -2219.206144* 0.0094 FIRE: 20 14:13:36 -2219.206217* 0.0069 FIRE: 21 14:13:36 -2219.206223* 0.0068 FIRE: 22 14:13:36 -2219.206235* 0.0065 FIRE: 23 14:13:36 -2219.206251* 0.0061 FIRE: 24 14:13:36 -2219.206271* 0.0056 FIRE: 25 14:13:36 -2219.206293* 0.0049 FIRE: 26 14:13:36 -2219.206314* 0.0042 FIRE: 27 14:13:36 -2219.206335* 0.0034 FIRE: 28 14:13:36 -2219.206355* 0.0025 FIRE: 29 14:13:36 -2219.206372* 0.0020 FIRE: 30 14:13:36 -2219.206384* 0.0023 FIRE: 31 14:13:36 -2219.206391* 0.0022 FIRE: 32 14:13:36 -2219.206392* 0.0017 FIRE: 33 14:13:36 -2219.206392* 0.0017 FIRE: 34 14:13:36 -2219.206393* 0.0016 FIRE: 35 14:13:36 -2219.206394* 0.0015 FIRE: 36 14:13:36 -2219.206395* 0.0013 FIRE: 37 14:13:36 -2219.206396* 0.0012 FIRE: 38 14:13:36 -2219.206398* 0.0010 FIRE: 39 14:13:36 -2219.206399* 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.343059 Iterations: 406 Function evaluations: 732 Current VFE: 1.343059460922177 Energy of Supercell: -2225.000000053957 Unrelaxed Cell Volume: 5451.7761190872225 Current Relaxed Cell Volume: 5449.535300156332 Current Relaxation Volume: 2.240818930890782 Current Cell: [[1.75975885e+01 0.00000000e+00 0.00000000e+00] [3.69610555e-07 1.75975882e+01 0.00000000e+00] [6.30943001e-07 4.02056313e-07 1.75975886e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:43 -2219.206941* 0.0018 FIRE: 1 14:13:43 -2219.206941* 0.0017 FIRE: 2 14:13:43 -2219.206943* 0.0014 FIRE: 3 14:13:43 -2219.206945* 0.0010 FIRE: 4 14:13:43 -2219.206946* 0.0006 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.343054 Iterations: 128 Function evaluations: 301 Current VFE: 1.3430541642514982 Energy of Supercell: -2225.000000053957 Unrelaxed Cell Volume: 5451.7761190872225 Current Relaxed Cell Volume: 5449.53149093681 Current Relaxation Volume: 2.244628150412609 Current Cell: [[1.75975847e+01 0.00000000e+00 0.00000000e+00] [3.64409628e-07 1.75975844e+01 0.00000000e+00] [6.35070664e-07 4.09672142e-07 1.75975840e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:46 -2219.206946* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.343054 Iterations: 112 Function evaluations: 279 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:48 -2219.206946* 0.0006 FIRE: 1 14:13:48 -2219.206946* 0.0005 FIRE: 2 14:13:48 -2219.206946* 0.0005 FIRE: 3 14:13:48 -2219.206947* 0.0004 FIRE: 4 14:13:48 -2219.206947* 0.0003 FIRE: 5 14:13:48 -2219.206947* 0.0002 FIRE: 6 14:13:48 -2219.206948* 0.0001 FIRE: 7 14:13:48 -2219.206948* 0.0001 FIRE: 8 14:13:48 -2219.206948* 0.0002 FIRE: 9 14:13:48 -2219.206948* 0.0002 FIRE: 10 14:13:48 -2219.206948* 0.0002 FIRE: 11 14:13:48 -2219.206948* 0.0002 FIRE: 12 14:13:48 -2219.206948* 0.0002 FIRE: 13 14:13:48 -2219.206948* 0.0001 FIRE: 14 14:13:48 -2219.206948* 0.0001 FIRE: 15 14:13:48 -2219.206948* 0.0001 FIRE: 16 14:13:48 -2219.206948* 0.0001 FIRE: 17 14:13:48 -2219.206948* 0.0001 FIRE: 18 14:13:48 -2219.206948* 0.0000 FIRE: 19 14:13:48 -2219.206948* 0.0000 FIRE: 20 14:13:48 -2219.206948* 0.0000 Optimization terminated successfully. Current function value: 1.343052 Iterations: 180 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.343051987214949 Vacancy Formation Energy (unrelaxed): 1.3769195841227884 Unrelaxed Cell Volume: 5451.7761190872225 Relaxed Cell Volume: 5449.53149093681 Relaxation Volume: 2.244628150412609 Relaxed Cell Vector: [17.59758151273325, 3.73540143069883e-07, 17.59758158732092, 6.255985800626458e-07, 4.243350020117456e-07, 17.59758046383842] Unrelaxed Cell Vector: [17.600000128149986, 0.0, 17.600000128149986, 0.0, 0.0, 17.600000128149986] Relaxed Cell: [[1.75975815e+01 0.00000000e+00 0.00000000e+00] [3.73540143e-07 1.75975816e+01 0.00000000e+00] [6.25598580e-07 4.24335002e-07 1.75975805e+01]] Unrelaxed Cell: [[17.60000013 0. 0. ] [ 0. 17.60000013 0. ] [ 0. 0. 17.60000013]] Supercell Size: 6 Unrelaxed Cell: [[21.12000015 0. 0. ] [ 0. 21.12000015 0. ] [ 0. 0. 21.12000015]] Unrelaxed Cell Vector: [21.120000153779984, 0.0, 21.120000153779984, 0.0, 0.0, 21.120000153779984] Unrelaxed Cell Energy: -3844.80000009305 Energy of Unrelaxed Cell With Vacancy: -3844.80000009305 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:52 -3838.973081* 0.1957 FIRE: 1 14:13:52 -3838.978380* 0.1770 FIRE: 2 14:13:52 -3838.986960* 0.1416 FIRE: 3 14:13:52 -3838.995631* 0.0932 FIRE: 4 14:13:52 -3839.001388* 0.0373 FIRE: 5 14:13:52 -3839.002868* 0.0303 FIRE: 6 14:13:52 -3839.002974* 0.0297 FIRE: 7 14:13:52 -3839.003177* 0.0286 FIRE: 8 14:13:52 -3839.003458* 0.0269 FIRE: 9 14:13:52 -3839.003792* 0.0248 FIRE: 10 14:13:52 -3839.004150* 0.0222 FIRE: 11 14:13:52 -3839.004502* 0.0193 FIRE: 12 14:13:52 -3839.004826* 0.0161 FIRE: 13 14:13:52 -3839.005129* 0.0123 FIRE: 14 14:13:52 -3839.005389* 0.0107 FIRE: 15 14:13:52 -3839.005595* 0.0145 FIRE: 16 14:13:52 -3839.005765* 0.0169 FIRE: 17 14:13:52 -3839.005927* 0.0172 FIRE: 18 14:13:52 -3839.006105* 0.0149 FIRE: 19 14:13:52 -3839.006283* 0.0097 FIRE: 20 14:13:52 -3839.006398* 0.0068 FIRE: 21 14:13:52 -3839.006382* 0.0069 FIRE: 22 14:13:53 -3839.006391* 0.0067 FIRE: 23 14:13:53 -3839.006408* 0.0064 FIRE: 24 14:13:53 -3839.006433* 0.0058 FIRE: 25 14:13:53 -3839.006461* 0.0051 FIRE: 26 14:13:53 -3839.006492* 0.0043 FIRE: 27 14:13:53 -3839.006523* 0.0039 FIRE: 28 14:13:53 -3839.006551* 0.0035 FIRE: 29 14:13:53 -3839.006579* 0.0029 FIRE: 30 14:13:53 -3839.006603* 0.0022 FIRE: 31 14:13:53 -3839.006621* 0.0015 FIRE: 32 14:13:53 -3839.006633* 0.0014 FIRE: 33 14:13:53 -3839.006635* 0.0015 FIRE: 34 14:13:53 -3839.006635* 0.0014 FIRE: 35 14:13:53 -3839.006636* 0.0014 FIRE: 36 14:13:53 -3839.006637* 0.0013 FIRE: 37 14:13:53 -3839.006638* 0.0012 FIRE: 38 14:13:53 -3839.006639* 0.0011 FIRE: 39 14:13:53 -3839.006641* 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.343046 Iterations: 385 Function evaluations: 697 Current VFE: 1.3430457399335864 Energy of Supercell: -3844.80000009305 Unrelaxed Cell Volume: 9420.669133782712 Current Relaxed Cell Volume: 9418.428797583747 Current Relaxation Volume: 2.2403361989654513 Current Cell: [[ 2.11183252e+01 0.00000000e+00 0.00000000e+00] [-3.45034032e-07 2.11183261e+01 0.00000000e+00] [ 2.21657669e-07 1.64120375e-07 2.11183261e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:02 -3839.006954* 0.0013 FIRE: 1 14:14:02 -3839.006955* 0.0013 FIRE: 2 14:14:02 -3839.006957* 0.0011 FIRE: 3 14:14:02 -3839.006959* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.343041 Iterations: 142 Function evaluations: 326 Current VFE: 1.3430413318546925 Energy of Supercell: -3844.80000009305 Unrelaxed Cell Volume: 9420.669133782712 Current Relaxed Cell Volume: 9418.426651768299 Current Relaxation Volume: 2.2424820144133264 Current Cell: [[ 2.11183242e+01 0.00000000e+00 0.00000000e+00] [-3.52330448e-07 2.11183247e+01 0.00000000e+00] [ 2.20539286e-07 1.68199032e-07 2.11183238e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:07 -3839.006959* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.343041 Iterations: 96 Function evaluations: 257 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:11 -3839.006959* 0.0009 FIRE: 1 14:14:11 -3839.006959* 0.0009 FIRE: 2 14:14:11 -3839.006960* 0.0008 FIRE: 3 14:14:11 -3839.006961* 0.0006 FIRE: 4 14:14:11 -3839.006962* 0.0005 FIRE: 5 14:14:11 -3839.006963* 0.0003 FIRE: 6 14:14:11 -3839.006964* 0.0002 FIRE: 7 14:14:11 -3839.006965* 0.0002 FIRE: 8 14:14:11 -3839.006965* 0.0002 FIRE: 9 14:14:11 -3839.006966* 0.0003 FIRE: 10 14:14:11 -3839.006966* 0.0003 FIRE: 11 14:14:11 -3839.006966* 0.0003 FIRE: 12 14:14:11 -3839.006966* 0.0002 FIRE: 13 14:14:11 -3839.006966* 0.0002 FIRE: 14 14:14:11 -3839.006966* 0.0002 FIRE: 15 14:14:11 -3839.006966* 0.0002 FIRE: 16 14:14:11 -3839.006966* 0.0001 FIRE: 17 14:14:11 -3839.006966* 0.0001 FIRE: 18 14:14:11 -3839.006966* 0.0001 FIRE: 19 14:14:11 -3839.006967* 0.0001 FIRE: 20 14:14:11 -3839.006967* 0.0000 Optimization terminated successfully. Current function value: 1.343034 Iterations: 191 Function evaluations: 447 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.3430335128705337 Vacancy Formation Energy (unrelaxed): 1.3769195841232431 Unrelaxed Cell Volume: 9420.669133782712 Relaxed Cell Volume: 9418.426651768299 Relaxation Volume: 2.2424820144133264 Relaxed Cell Vector: [21.11832056109092, -3.629009439079835e-07, 21.11831955554372, 2.1699168601225277e-07, 1.7004820457342321e-07, 21.118320120219252] Unrelaxed Cell Vector: [21.120000153779984, 0.0, 21.120000153779984, 0.0, 0.0, 21.120000153779984] Relaxed Cell: [[ 2.11183206e+01 0.00000000e+00 0.00000000e+00] [-3.62900944e-07 2.11183196e+01 0.00000000e+00] [ 2.16991686e-07 1.70048205e-07 2.11183201e+01]] Unrelaxed Cell: [[21.12000015 0. 0. ] [ 0. 21.12000015 0. ] [ 0. 0. 21.12000015]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.3769195841221062, 1.3769195841227884, 1.3769195841232431] Formation Energy By Size: [1.3434536754011788, 1.343051987214949, 1.3430335128705337] Relaxation Volume By Size: [2.240048903734987, 2.244628150412609, 2.2424820144133264] [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: [1.37691958 1.37691958] Fitting Results: (array([ 1.37691958e+00, -8.94901276e-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: [1.34345368 1.34305199] Fitting Results: (array([1.34263054, 0.05268042]), 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: [2.2400489 2.24462815] Fitting Results: (array([ 2.24943261, -0.60055694]), 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: [1.37691958 1.37691958] Fitting Results: (array([ 1.37691958e+00, -1.35003795e-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: [1.34305199 1.34303351] Fitting Results: (array([1.34300814, 0.0054814 ]), 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: [2.24462815 2.24248201] Fitting Results: (array([2.23953403, 0.63676563]), 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: [1.37691958 1.37691958 1.37691958] Fitting Results: (array([ 1.37691958e+00, -1.00989452e-10]), array([7.18376675e-27]), 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: [1.34345368 1.34305199 1.34303351] Fitting Results: (array([1.34279661, 0.0406778 ]), array([7.72748336e-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: [2.2400489 2.24462815 2.24248201] Fitting Results: (array([ 2.2450791 , -0.28590837]), array([5.31053166e-06]), 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: [1.37691958 1.37691958 1.37691958] Fitting Results: (array([ 1.37691958e+00, -3.32296987e-10, 8.03018520e-10]), 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: [1.34345368 1.34305199 1.34303351] Fitting Results: (array([ 1.34331321, -0.19922356, 0.83285326]), 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: [2.2400489 2.24462815 2.24248201] Fitting Results: (array([ 2.2315365 , 6.00310735, -21.83325321]), 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: [1.37691958 1.37691958 1.37691958] Fitting Results: (array([ 1.37691958e+00, -2.23074810e-10, 1.55223977e-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: [1.34345368 1.34305199 1.34303351] Fitting Results: (array([ 1.34322436, -0.08594343, 1.6099105 ]), 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: [2.2400489 2.24462815 2.24248201] Fitting Results: (array([ 2.23386563, 3.03346815, -42.20381354]), 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: [1.37691958 1.37691958 1.37691958] Fitting Results: (array([ 1.37691958e+00, -1.87197246e-10, 4.13885471e-09]), 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: [1.34345368 1.34305199 1.34303351] Fitting Results: (array([ 1.34316712, -0.04873288, 4.29262657]), 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: [2.2400489 2.24462815 2.24248201] Fitting Results: (array([ 2.2353662, 2.0579934, -112.5312314]), 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: [[1.3769195841235031, 1.3769195841238682], [1.3769195841236639], [1.3769195841241626], [1.376919584124077], [1.376919584124021]] Formation Energy Fits By Size: [[1.3426305438720183, 1.3430081360238098], [1.342796613059552], [1.343313210477575], [1.3432243633196086], [1.3431671221929846]] Relaxation Volume Fits By Size: [[2.2494326059432272, 2.2395340254033234], [2.245079101188965], [2.2315364967551874], [2.2338656255379283], [2.2353662020180987]] [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" 1.3769195841238682 "source-unit" "eV" "source-std-uncert-value" 7.818984158802783e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.5200000256299973 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200000256299973 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200000256299973 "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" 4.4500000001077495 "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" 3.5200000256299973 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5200000256299973 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5200000256299973 "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" 1.3430081360238098 "source-unit" "eV" "source-std-uncert-value" 0.0003051746366482346 } "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" 3.5200000256299973 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200000256299973 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200000256299973 "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" 4.4500000001077495 "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" 3.5200000256299973 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5200000256299973 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5200000256299973 "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" 2.2395340254033234 "source-unit" "angstrom^3" "source-std-uncert-value" 0.009736616611191577 } "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" 3.5200000256299973 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200000256299973 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200000256299973 "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" ] } } ]