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: Si diamond Tersoff_LAMMPS_Tersoff_PRB37_1988_Si__MO_245095684871_001 [5.4312307536599995] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.29369226 0. 0. ] [ 0. 16.29369226 0. ] [ 0. 0. 16.29369226]] Unrelaxed Cell Vector: [16.29369226098, 0.0, 16.29369226098, 0.0, 0.0, 16.29369226098] Unrelaxed Cell Energy: -1000.16902732 Energy of Unrelaxed Cell With Vacancy: -1000.16902732 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:19:42 -992.710115 0.1991 FIRE: 1 22:19:42 -992.715874 0.1688 FIRE: 2 22:19:42 -992.723618 0.1172 FIRE: 3 22:19:42 -992.728478 0.0504 FIRE: 4 22:19:42 -992.728364 0.0664 FIRE: 5 22:19:42 -992.728588 0.0628 FIRE: 6 22:19:42 -992.728991 0.0558 FIRE: 7 22:19:42 -992.729493 0.0458 FIRE: 8 22:19:42 -992.729997 0.0335 FIRE: 9 22:19:42 -992.730413 0.0198 FIRE: 10 22:19:42 -992.730685 0.0172 FIRE: 11 22:19:43 -992.730806 0.0231 FIRE: 12 22:19:43 -992.730830 0.0285 FIRE: 13 22:19:43 -992.730841 0.0283 FIRE: 14 22:19:43 -992.730861 0.0278 FIRE: 15 22:19:43 -992.730890 0.0270 FIRE: 16 22:19:43 -992.730927 0.0261 FIRE: 17 22:19:43 -992.730968 0.0249 FIRE: 18 22:19:43 -992.731013 0.0236 FIRE: 19 22:19:43 -992.731059 0.0220 FIRE: 20 22:19:43 -992.731108 0.0202 FIRE: 21 22:19:43 -992.731159 0.0180 FIRE: 22 22:19:43 -992.731208 0.0155 FIRE: 23 22:19:43 -992.731253 0.0127 FIRE: 24 22:19:43 -992.731295 0.0098 FIRE: 25 22:19:43 -992.731337 0.0102 FIRE: 26 22:19:43 -992.731384 0.0102 FIRE: 27 22:19:43 -992.731441 0.0106 FIRE: 28 22:19:43 -992.731508 0.0096 FIRE: 29 22:19:43 -992.731575 0.0068 FIRE: 30 22:19:43 -992.731627 0.0045 FIRE: 31 22:19:43 -992.731655 0.0057 FIRE: 32 22:19:43 -992.731670 0.0067 FIRE: 33 22:19:43 -992.731688 0.0058 FIRE: 34 22:19:43 -992.731711 0.0048 FIRE: 35 22:19:43 -992.731730 0.0053 FIRE: 36 22:19:43 -992.731745 0.0055 FIRE: 37 22:19:43 -992.731750 0.0049 FIRE: 38 22:19:43 -992.731760 0.0040 FIRE: 39 22:19:43 -992.731771 0.0029 FIRE: 40 22:19:43 -992.731782 0.0025 FIRE: 41 22:19:43 -992.731792 0.0031 FIRE: 42 22:19:43 -992.731801 0.0035 FIRE: 43 22:19:43 -992.731810 0.0035 FIRE: 44 22:19:43 -992.731822 0.0029 FIRE: 45 22:19:43 -992.731834 0.0019 FIRE: 46 22:19:43 -992.731844 0.0012 FIRE: 47 22:19:43 -992.731849 0.0019 FIRE: 48 22:19:43 -992.731853 0.0024 FIRE: 49 22:19:43 -992.731856 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.806525 Iterations: 377 Function evaluations: 680 Current VFE: 2.80652525004 Energy of Supercell: -1000.16902732 Unrelaxed Cell Volume: 4325.72123582 Current Relaxed Cell Volume: 4323.90491028 Current Relaxation Volume: 1.81632554072 Current Cell: [[1.62914114e+01 0.00000000e+00 0.00000000e+00] [2.08244025e-07 1.62914116e+01 0.00000000e+00] [2.59738351e-07 1.30347679e-07 1.62914113e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:19:48 -992.732090 0.0018 FIRE: 1 22:19:48 -992.732091 0.0016 FIRE: 2 22:19:48 -992.732092 0.0012 FIRE: 3 22:19:48 -992.732094 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.806521 Iterations: 142 Function evaluations: 318 Current VFE: 2.80652138629 Energy of Supercell: -1000.16902732 Unrelaxed Cell Volume: 4325.72123582 Current Relaxed Cell Volume: 4323.90380604 Current Relaxation Volume: 1.81742977661 Current Cell: [[1.62914099e+01 0.00000000e+00 0.00000000e+00] [2.12280255e-07 1.62914102e+01 0.00000000e+00] [2.60159671e-07 1.32410963e-07 1.62914101e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:19:50 -992.732094 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.806521 Iterations: 131 Function evaluations: 294 Step Time Energy fmax FIRE: 0 22:19:52 -992.732094 0.0008 FIRE: 1 22:19:52 -992.732094 0.0008 FIRE: 2 22:19:52 -992.732095 0.0008 FIRE: 3 22:19:52 -992.732096 0.0008 FIRE: 4 22:19:52 -992.732097 0.0007 FIRE: 5 22:19:52 -992.732098 0.0006 FIRE: 6 22:19:52 -992.732100 0.0006 FIRE: 7 22:19:52 -992.732101 0.0005 FIRE: 8 22:19:52 -992.732102 0.0007 FIRE: 9 22:19:52 -992.732103 0.0008 FIRE: 10 22:19:52 -992.732104 0.0008 FIRE: 11 22:19:52 -992.732106 0.0008 FIRE: 12 22:19:52 -992.732107 0.0007 FIRE: 13 22:19:52 -992.732109 0.0005 FIRE: 14 22:19:52 -992.732110 0.0002 FIRE: 15 22:19:52 -992.732110 0.0002 FIRE: 16 22:19:52 -992.732110 0.0002 FIRE: 17 22:19:52 -992.732110 0.0002 FIRE: 18 22:19:52 -992.732110 0.0002 FIRE: 19 22:19:52 -992.732110 0.0001 Optimization terminated successfully. Current function value: 2.806505 Iterations: 194 Function evaluations: 451 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 2.80650482716 Vacancy Formation Energy (unrelaxed): 2.82850060689 Unrelaxed Cell Volume: 4325.72123582 Relaxed Cell Volume: 4323.90380604 Relaxation Volume: 1.81742977661 Relaxed Cell Vector: [16.291337870825547, 2.1988057780288523e-07, 16.291337623783352, 2.5637668592612053e-07, 1.338165286215862e-07, 16.291337401978648] Unrelaxed Cell Vector: [16.29369226098, 0.0, 16.29369226098, 0.0, 0.0, 16.29369226098] Relaxed Cell: [[1.62913379e+01 0.00000000e+00 0.00000000e+00] [2.19880578e-07 1.62913376e+01 0.00000000e+00] [2.56376686e-07 1.33816529e-07 1.62913374e+01]] Unrelaxed Cell: [[16.29369226 0. 0. ] [ 0. 16.29369226 0. ] [ 0. 0. 16.29369226]] Supercell Size: 4 Unrelaxed Cell: [[21.72492301 0. 0. ] [ 0. 21.72492301 0. ] [ 0. 0. 21.72492301]] Unrelaxed Cell Vector: [21.724923014639998, 0.0, 21.724923014639998, 0.0, 0.0, 21.724923014639998] Unrelaxed Cell Energy: -2370.77102771 Energy of Unrelaxed Cell With Vacancy: -2370.77102771 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:19:54 -2363.312115 0.1991 FIRE: 1 22:19:54 -2363.317875 0.1688 FIRE: 2 22:19:54 -2363.325619 0.1172 FIRE: 3 22:19:54 -2363.330479 0.0504 FIRE: 4 22:19:54 -2363.330365 0.0664 FIRE: 5 22:19:54 -2363.330589 0.0628 FIRE: 6 22:19:54 -2363.330992 0.0558 FIRE: 7 22:19:54 -2363.331493 0.0458 FIRE: 8 22:19:54 -2363.331997 0.0335 FIRE: 9 22:19:54 -2363.332414 0.0198 FIRE: 10 22:19:54 -2363.332685 0.0172 FIRE: 11 22:19:54 -2363.332807 0.0231 FIRE: 12 22:19:54 -2363.332832 0.0285 FIRE: 13 22:19:54 -2363.332842 0.0283 FIRE: 14 22:19:54 -2363.332863 0.0278 FIRE: 15 22:19:54 -2363.332892 0.0270 FIRE: 16 22:19:54 -2363.332929 0.0261 FIRE: 17 22:19:54 -2363.332971 0.0249 FIRE: 18 22:19:54 -2363.333016 0.0236 FIRE: 19 22:19:54 -2363.333063 0.0221 FIRE: 20 22:19:54 -2363.333113 0.0202 FIRE: 21 22:19:54 -2363.333165 0.0180 FIRE: 22 22:19:54 -2363.333216 0.0155 FIRE: 23 22:19:54 -2363.333265 0.0127 FIRE: 24 22:19:54 -2363.333311 0.0098 FIRE: 25 22:19:54 -2363.333359 0.0102 FIRE: 26 22:19:54 -2363.333414 0.0103 FIRE: 27 22:19:54 -2363.333482 0.0106 FIRE: 28 22:19:54 -2363.333562 0.0096 FIRE: 29 22:19:54 -2363.333646 0.0069 FIRE: 30 22:19:54 -2363.333718 0.0050 FIRE: 31 22:19:54 -2363.333767 0.0053 FIRE: 32 22:19:54 -2363.333801 0.0061 FIRE: 33 22:19:54 -2363.333833 0.0058 FIRE: 34 22:19:54 -2363.333860 0.0039 FIRE: 35 22:19:54 -2363.333869 0.0046 FIRE: 36 22:19:54 -2363.333872 0.0043 FIRE: 37 22:19:54 -2363.333879 0.0039 FIRE: 38 22:19:54 -2363.333888 0.0033 FIRE: 39 22:19:54 -2363.333896 0.0026 FIRE: 40 22:19:54 -2363.333904 0.0024 FIRE: 41 22:19:54 -2363.333912 0.0029 FIRE: 42 22:19:54 -2363.333920 0.0031 FIRE: 43 22:19:54 -2363.333929 0.0030 FIRE: 44 22:19:54 -2363.333940 0.0023 FIRE: 45 22:19:55 -2363.333950 0.0013 FIRE: 46 22:19:55 -2363.333958 0.0012 FIRE: 47 22:19:55 -2363.333964 0.0019 FIRE: 48 22:19:55 -2363.333968 0.0018 FIRE: 49 22:19:55 -2363.333972 0.0023 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.806538 Iterations: 368 Function evaluations: 670 Current VFE: 2.80653809971 Energy of Supercell: -2370.77102771 Unrelaxed Cell Volume: 10253.5614479 Current Relaxed Cell Volume: 10251.6858332 Current Relaxation Volume: 1.87561469106 Current Cell: [[ 2.17235982e+01 0.00000000e+00 0.00000000e+00] [ 1.90155186e-07 2.17235979e+01 0.00000000e+00] [ 8.85022218e-08 -2.67728039e-09 2.17235987e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:01 -2363.334077 0.0018 FIRE: 1 22:20:01 -2363.334079 0.0015 FIRE: 2 22:20:01 -2363.334080 0.0011 FIRE: 3 22:20:01 -2363.334082 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.806533 Iterations: 141 Function evaluations: 321 Current VFE: 2.8065334603 Energy of Supercell: -2370.77102771 Unrelaxed Cell Volume: 10253.5614479 Current Relaxed Cell Volume: 10251.6901353 Current Relaxation Volume: 1.87131261732 Current Cell: [[ 2.17236013e+01 0.00000000e+00 0.00000000e+00] [ 1.90523619e-07 2.17236015e+01 0.00000000e+00] [ 8.79076225e-08 -2.76522704e-09 2.17236012e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:04 -2363.334082 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.806533 Iterations: 130 Function evaluations: 304 Step Time Energy fmax FIRE: 0 22:20:07 -2363.334082 0.0009 FIRE: 1 22:20:07 -2363.334083 0.0009 FIRE: 2 22:20:07 -2363.334084 0.0008 FIRE: 3 22:20:07 -2363.334085 0.0008 FIRE: 4 22:20:07 -2363.334086 0.0008 FIRE: 5 22:20:07 -2363.334088 0.0008 FIRE: 6 22:20:07 -2363.334090 0.0006 FIRE: 7 22:20:07 -2363.334092 0.0005 FIRE: 8 22:20:07 -2363.334093 0.0005 FIRE: 9 22:20:07 -2363.334095 0.0004 FIRE: 10 22:20:07 -2363.334097 0.0004 FIRE: 11 22:20:07 -2363.334098 0.0004 FIRE: 12 22:20:07 -2363.334101 0.0004 FIRE: 13 22:20:07 -2363.334103 0.0004 FIRE: 14 22:20:07 -2363.334106 0.0003 FIRE: 15 22:20:07 -2363.334108 0.0002 FIRE: 16 22:20:07 -2363.334110 0.0002 FIRE: 17 22:20:07 -2363.334111 0.0003 FIRE: 18 22:20:07 -2363.334112 0.0003 FIRE: 19 22:20:07 -2363.334112 0.0003 Optimization terminated successfully. Current function value: 2.806504 Iterations: 188 Function evaluations: 451 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 2.80650372711 Vacancy Formation Energy (unrelaxed): 2.82850060689 Unrelaxed Cell Volume: 10253.5614479 Relaxed Cell Volume: 10251.6901353 Relaxation Volume: 1.87131261732 Relaxed Cell Vector: [21.723595180042018, 1.9536363068808876e-07, 21.723595927726652, 8.939713885876249e-08, -2.8185905038178985e-09, 21.723595189345534] Unrelaxed Cell Vector: [21.724923014639998, 0.0, 21.724923014639998, 0.0, 0.0, 21.724923014639998] Relaxed Cell: [[ 2.17235952e+01 0.00000000e+00 0.00000000e+00] [ 1.95363631e-07 2.17235959e+01 0.00000000e+00] [ 8.93971389e-08 -2.81859050e-09 2.17235952e+01]] Unrelaxed Cell: [[21.72492301 0. 0. ] [ 0. 21.72492301 0. ] [ 0. 0. 21.72492301]] Supercell Size: 5 Unrelaxed Cell: [[27.15615377 0. 0. ] [ 0. 27.15615377 0. ] [ 0. 0. 27.15615377]] Unrelaxed Cell Vector: [27.156153768299998, 0.0, 27.156153768299998, 0.0, 0.0, 27.156153768299998] Unrelaxed Cell Energy: -4630.4121635 Energy of Unrelaxed Cell With Vacancy: -4630.4121635 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:13 -4622.953251 0.1991 FIRE: 1 22:20:13 -4622.959011 0.1688 FIRE: 2 22:20:13 -4622.966754 0.1172 FIRE: 3 22:20:13 -4622.971615 0.0504 FIRE: 4 22:20:13 -4622.971500 0.0664 FIRE: 5 22:20:13 -4622.971724 0.0628 FIRE: 6 22:20:13 -4622.972127 0.0558 FIRE: 7 22:20:13 -4622.972629 0.0458 FIRE: 8 22:20:13 -4622.973133 0.0335 FIRE: 9 22:20:13 -4622.973550 0.0198 FIRE: 10 22:20:13 -4622.973821 0.0172 FIRE: 11 22:20:13 -4622.973942 0.0231 FIRE: 12 22:20:13 -4622.973968 0.0285 FIRE: 13 22:20:13 -4622.973978 0.0283 FIRE: 14 22:20:13 -4622.973999 0.0278 FIRE: 15 22:20:13 -4622.974028 0.0270 FIRE: 16 22:20:13 -4622.974065 0.0261 FIRE: 17 22:20:13 -4622.974107 0.0249 FIRE: 18 22:20:13 -4622.974152 0.0236 FIRE: 19 22:20:13 -4622.974198 0.0221 FIRE: 20 22:20:13 -4622.974249 0.0202 FIRE: 21 22:20:13 -4622.974301 0.0180 FIRE: 22 22:20:13 -4622.974352 0.0155 FIRE: 23 22:20:13 -4622.974401 0.0127 FIRE: 24 22:20:13 -4622.974447 0.0098 FIRE: 25 22:20:13 -4622.974495 0.0102 FIRE: 26 22:20:13 -4622.974550 0.0103 FIRE: 27 22:20:13 -4622.974618 0.0106 FIRE: 28 22:20:13 -4622.974699 0.0096 FIRE: 29 22:20:13 -4622.974783 0.0069 FIRE: 30 22:20:13 -4622.974856 0.0050 FIRE: 31 22:20:13 -4622.974908 0.0053 FIRE: 32 22:20:13 -4622.974947 0.0062 FIRE: 33 22:20:13 -4622.974988 0.0059 FIRE: 34 22:20:13 -4622.975027 0.0040 FIRE: 35 22:20:13 -4622.975051 0.0045 FIRE: 36 22:20:13 -4622.975063 0.0057 FIRE: 37 22:20:13 -4622.975068 0.0054 FIRE: 38 22:20:13 -4622.975077 0.0048 FIRE: 39 22:20:13 -4622.975087 0.0039 FIRE: 40 22:20:13 -4622.975097 0.0029 FIRE: 41 22:20:13 -4622.975104 0.0023 FIRE: 42 22:20:13 -4622.975111 0.0028 FIRE: 43 22:20:13 -4622.975118 0.0028 FIRE: 44 22:20:13 -4622.975127 0.0025 FIRE: 45 22:20:13 -4622.975138 0.0017 FIRE: 46 22:20:13 -4622.975146 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.806554 Iterations: 393 Function evaluations: 707 Current VFE: 2.8065535711 Energy of Supercell: -4630.4121635 Unrelaxed Cell Volume: 20026.4872029 Current Relaxed Cell Volume: 20024.6490925 Current Relaxation Volume: 1.83811041287 Current Cell: [[ 2.71553232e+01 0.00000000e+00 0.00000000e+00] [-7.23938333e-08 2.71553220e+01 0.00000000e+00] [-8.52139857e-07 -5.50210112e-07 2.71553235e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:31 -4622.975198 0.0010 FIRE: 1 22:20:31 -4622.975198 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.806553 Iterations: 136 Function evaluations: 306 Current VFE: 2.80655285506 Energy of Supercell: -4630.4121635 Unrelaxed Cell Volume: 20026.4872029 Current Relaxed Cell Volume: 20024.647997 Current Relaxation Volume: 1.83920585518 Current Cell: [[ 2.71553222e+01 0.00000000e+00 0.00000000e+00] [-7.33999532e-08 2.71553223e+01 0.00000000e+00] [-8.74797162e-07 -5.61592222e-07 2.71553228e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:39 -4622.975198 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.806553 Iterations: 115 Function evaluations: 283 Step Time Energy fmax FIRE: 0 22:20:46 -4622.975198 0.0010 FIRE: 1 22:20:46 -4622.975199 0.0010 FIRE: 2 22:20:46 -4622.975200 0.0009 FIRE: 3 22:20:46 -4622.975202 0.0009 FIRE: 4 22:20:46 -4622.975204 0.0008 FIRE: 5 22:20:46 -4622.975207 0.0007 FIRE: 6 22:20:46 -4622.975209 0.0006 FIRE: 7 22:20:46 -4622.975212 0.0006 FIRE: 8 22:20:46 -4622.975215 0.0006 FIRE: 9 22:20:46 -4622.975218 0.0006 FIRE: 10 22:20:46 -4622.975221 0.0006 FIRE: 11 22:20:46 -4622.975225 0.0005 FIRE: 12 22:20:46 -4622.975228 0.0005 FIRE: 13 22:20:47 -4622.975231 0.0004 FIRE: 14 22:20:47 -4622.975234 0.0004 FIRE: 15 22:20:47 -4622.975237 0.0004 FIRE: 16 22:20:47 -4622.975239 0.0002 FIRE: 17 22:20:47 -4622.975241 0.0002 FIRE: 18 22:20:47 -4622.975241 0.0003 FIRE: 19 22:20:47 -4622.975241 0.0003 Optimization terminated successfully. Current function value: 2.806510 Iterations: 174 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 2.80650984667 Vacancy Formation Energy (unrelaxed): 2.82850060689 Unrelaxed Cell Volume: 20026.4872029 Relaxed Cell Volume: 20024.647997 Relaxation Volume: 1.83920585518 Relaxed Cell Vector: [27.155310452419812, -7.564998526252112e-08, 27.15531169161523, -8.951530672817426e-07, -5.67632719769989e-07, 27.155311124801774] Unrelaxed Cell Vector: [27.156153768299998, 0.0, 27.156153768299998, 0.0, 0.0, 27.156153768299998] Relaxed Cell: [[ 2.71553105e+01 0.00000000e+00 0.00000000e+00] [-7.56499853e-08 2.71553117e+01 0.00000000e+00] [-8.95153067e-07 -5.67632720e-07 2.71553111e+01]] Unrelaxed Cell: [[27.15615377 0. 0. ] [ 0. 27.15615377 0. ] [ 0. 0. 27.15615377]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [2.828500606894181, 2.8285006068936127, 2.828500606892703] Formation Energy By Size: [2.806504827157255, 2.8065037271121582, 2.806509846674089] Relaxation Volume By Size: [1.8174297766117888, 1.8713126173224737, 1.8392058551798982] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [2.82850061 2.82850061] Fitting Results: (array([2.82850061e+00, 2.65445130e-11]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [2.80650483 2.80650373] Fitting Results: (array([2.80650292e+00, 5.13750791e-05]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [1.81742978 1.87131262] Fitting Results: (array([ 1.91063253, -2.51647429]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with data beginning 1 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.82850061 2.82850061] Fitting Results: (array([2.82850061e+00, 1.19265239e-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: [2.80650373 2.80650985] Fitting Results: (array([ 2.80651627e+00, -8.02565499e-04]), 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: [1.87131262 1.83920586] Fitting Results: (array([1.80552007, 4.2107229 ]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [2.82850061 2.82850061 2.82850061] Fitting Results: (array([2.82850061e+00, 4.56053516e-11]), array([1.68597048e-25]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [2.80650483 2.80650373 2.80650985] Fitting Results: (array([ 2.80650864e+00, -1.24182701e-04]), array([1.42950922e-11]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [1.81742978 1.87131262 1.83920586] Fitting Results: (array([ 1.86556875, -1.13346025]), array([0.00088716]), 2, array([1.73240492, 0.02128544])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [2.82850061 2.82850061 2.82850061] Fitting Results: (array([ 2.82850061e+00, 4.25211315e-10, -1.01148689e-09]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [2.80650483 2.80650373 2.80650985] Fitting Results: (array([ 2.8065239 , -0.00361962, 0.00931384]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [1.81742978 1.87131262 1.83920586] Fitting Results: (array([ 1.74537841, 26.40299657, -73.37282894]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [2.82850061 2.82850061 2.82850061] Fitting Results: (array([ 2.82850061e+00, 2.51316711e-10, -1.53343415e-09]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [2.80650483 2.80650373 2.80650985] Fitting Results: (array([ 2.80652148e+00, -2.01838710e-03, 1.41199653e-02]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [1.81742978 1.87131262 1.83920586] Fitting Results: (array([ 1.76449089, 13.78875664, -111.23466122]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [2.82850061 2.82850061 2.82850061] Fitting Results: (array([ 2.82850061e+00, 1.94731349e-10, -3.19379367e-09]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [2.80650483 2.80650373 2.80650985] Fitting Results: (array([ 2.80651994e+00, -1.49734528e-03, 2.94086679e-02]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [1.81742978 1.87131262 1.83920586] Fitting Results: (array([ 1.77656052, 9.68407866, -231.67643399]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) [Fitting Results Summary] Sizes: [3, 4, 5] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([2.8285006068931957, 2.8285006068917475]) list([2.828500606892578]) list([2.8285006068909206]) list([2.8285006068911827]) list([2.828500606891349])] Formation Energy Fits By Size: [list([2.8065029243765456, 2.8065162671980803]) list([2.806508644706374]) list([2.8065239014928793]) list([2.8065214753820023]) list([2.8065199432815673])] Relaxation Volume Fits By Size: [list([1.910632528111351, 1.8055200719483426]) list([1.865568752324258]) list([1.7453784088860038]) list([1.764490893631003]) list([1.776560517699356])] [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" 2.8285006068917475 "source-unit" "eV" "source-std-uncert-value" 4.3008383727283224e-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" [ "diamond" ] } "host-a" { "source-value" 5.4312307536599995 "source-unit" "angstrom" } "host-b" { "source-value" 5.4312307536599995 "source-unit" "angstrom" } "host-c" { "source-value" 5.4312307536599995 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.630412163496891 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.4312307536599995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.4312307536599995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.4312307536599995 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 2.8065162671980803 "source-unit" "eV" "source-std-uncert-value" 4.368069971865417e-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" [ "diamond" ] } "host-a" { "source-value" 5.4312307536599995 "source-unit" "angstrom" } "host-b" { "source-value" 5.4312307536599995 "source-unit" "angstrom" } "host-c" { "source-value" 5.4312307536599995 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.630412163496891 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.4312307536599995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.4312307536599995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.4312307536599995 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.8055200719483426 "source-unit" "angstrom^3" "source-std-uncert-value" 0.06515130268807771 } "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" [ "diamond" ] } "host-a" { "source-value" 5.4312307536599995 "source-unit" "angstrom" } "host-b" { "source-value" 5.4312307536599995 "source-unit" "angstrom" } "host-c" { "source-value" 5.4312307536599995 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } ]