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_1988T2_Si__MO_245095684871_004 [5.431230753660202] 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: [16.293692260980606, 0.0, 16.293692260980606, 0.0, 0.0, 16.293692260980606] Unrelaxed Cell Energy: -1000.1690273153115 Energy of Unrelaxed Cell With Vacancy: -1000.1690273153115 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:12:40 -992.710115* 0.1991 FIRE: 1 11:12:40 -992.715874* 0.1688 FIRE: 2 11:12:40 -992.723618* 0.1172 FIRE: 3 11:12:40 -992.728478* 0.0504 FIRE: 4 11:12:40 -992.728364* 0.0664 FIRE: 5 11:12:40 -992.728588* 0.0628 FIRE: 6 11:12:40 -992.728991* 0.0558 FIRE: 7 11:12:40 -992.729493* 0.0458 FIRE: 8 11:12:40 -992.729997* 0.0335 FIRE: 9 11:12:40 -992.730413* 0.0198 FIRE: 10 11:12:40 -992.730685* 0.0172 FIRE: 11 11:12:40 -992.730806* 0.0231 FIRE: 12 11:12:40 -992.730830* 0.0285 FIRE: 13 11:12:40 -992.730841* 0.0283 FIRE: 14 11:12:40 -992.730861* 0.0278 FIRE: 15 11:12:40 -992.730890* 0.0270 FIRE: 16 11:12:40 -992.730927* 0.0261 FIRE: 17 11:12:40 -992.730968* 0.0249 FIRE: 18 11:12:40 -992.731013* 0.0236 FIRE: 19 11:12:40 -992.731059* 0.0220 FIRE: 20 11:12:40 -992.731108* 0.0202 FIRE: 21 11:12:40 -992.731159* 0.0180 FIRE: 22 11:12:40 -992.731208* 0.0155 FIRE: 23 11:12:40 -992.731253* 0.0127 FIRE: 24 11:12:40 -992.731295* 0.0098 FIRE: 25 11:12:40 -992.731337* 0.0102 FIRE: 26 11:12:40 -992.731384* 0.0102 FIRE: 27 11:12:40 -992.731441* 0.0106 FIRE: 28 11:12:40 -992.731508* 0.0096 FIRE: 29 11:12:40 -992.731575* 0.0068 FIRE: 30 11:12:40 -992.731627* 0.0045 FIRE: 31 11:12:40 -992.731655* 0.0057 FIRE: 32 11:12:40 -992.731670* 0.0067 FIRE: 33 11:12:40 -992.731688* 0.0058 FIRE: 34 11:12:40 -992.731711* 0.0048 FIRE: 35 11:12:40 -992.731730* 0.0053 FIRE: 36 11:12:40 -992.731745* 0.0055 FIRE: 37 11:12:40 -992.731750* 0.0049 FIRE: 38 11:12:40 -992.731760* 0.0040 FIRE: 39 11:12:40 -992.731771* 0.0029 FIRE: 40 11:12:40 -992.731782* 0.0025 FIRE: 41 11:12:40 -992.731792* 0.0031 FIRE: 42 11:12:40 -992.731801* 0.0035 FIRE: 43 11:12:40 -992.731810* 0.0035 FIRE: 44 11:12:40 -992.731822* 0.0029 FIRE: 45 11:12:40 -992.731834* 0.0019 FIRE: 46 11:12:40 -992.731844* 0.0012 FIRE: 47 11:12:40 -992.731849* 0.0019 FIRE: 48 11:12:40 -992.731853* 0.0024 FIRE: 49 11:12:40 -992.731856* 0.0020 FIRE: 50 11:12:40 -992.731859* 0.0030 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: 418 Function evaluations: 737 Current VFE: 2.8065252500368842 Energy of Supercell: -1000.1690273153115 Unrelaxed Cell Volume: 4325.721235821086 Current Relaxed Cell Volume: 4323.904966423827 Current Relaxation Volume: 1.8162693972590205 Current Cell: [[ 1.62914112e+01 0.00000000e+00 0.00000000e+00] [ 2.23534373e-07 1.62914117e+01 0.00000000e+00] [-4.48023561e-07 -1.05019519e-07 1.62914116e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:12:44 -992.732090* 0.0018 FIRE: 1 11:12:44 -992.732091* 0.0016 FIRE: 2 11:12:44 -992.732092* 0.0012 FIRE: 3 11:12:44 -992.732094* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.806521 Iterations: 137 Function evaluations: 313 Current VFE: 2.806521386297959 Energy of Supercell: -1000.1690273153115 Unrelaxed Cell Volume: 4325.721235821086 Current Relaxed Cell Volume: 4323.903809861699 Current Relaxation Volume: 1.8174259593870374 Current Cell: [[ 1.62914099e+01 0.00000000e+00 0.00000000e+00] [ 2.26352102e-07 1.62914106e+01 0.00000000e+00] [-4.59999407e-07 -1.03822096e-07 1.62914096e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:12:44 -992.732094* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.806521 Iterations: 127 Function evaluations: 294 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:12:45 -992.732094* 0.0008 FIRE: 1 11:12:45 -992.732094* 0.0008 FIRE: 2 11:12:45 -992.732095* 0.0008 FIRE: 3 11:12:45 -992.732096* 0.0008 FIRE: 4 11:12:45 -992.732097* 0.0007 FIRE: 5 11:12:45 -992.732098* 0.0006 FIRE: 6 11:12:45 -992.732100* 0.0006 FIRE: 7 11:12:45 -992.732101* 0.0005 FIRE: 8 11:12:45 -992.732102* 0.0007 FIRE: 9 11:12:45 -992.732103* 0.0008 FIRE: 10 11:12:45 -992.732104* 0.0008 FIRE: 11 11:12:45 -992.732106* 0.0008 FIRE: 12 11:12:45 -992.732107* 0.0007 FIRE: 13 11:12:45 -992.732109* 0.0005 FIRE: 14 11:12:45 -992.732110* 0.0002 FIRE: 15 11:12:45 -992.732110* 0.0002 FIRE: 16 11:12:45 -992.732110* 0.0002 FIRE: 17 11:12:45 -992.732110* 0.0002 FIRE: 18 11:12:45 -992.732110* 0.0002 FIRE: 19 11:12:45 -992.732110* 0.0001 FIRE: 20 11:12:45 -992.732110* 0.0001 Optimization terminated successfully. Current function value: 2.806505 Iterations: 196 Function evaluations: 453 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 2.8065048271689648 Vacancy Formation Energy (unrelaxed): 2.828500606894295 Unrelaxed Cell Volume: 4325.721235821086 Relaxed Cell Volume: 4323.903809861699 Relaxation Volume: 1.8174259593870374 Relaxed Cell Vector: [16.291337611454168, 2.2874353327130447e-07, 16.29133769031567, -4.766621413258175e-07, -1.0558196888615307e-07, 16.291337828464258] Unrelaxed Cell Vector: [16.293692260980606, 0.0, 16.293692260980606, 0.0, 0.0, 16.293692260980606] Relaxed Cell: [[ 1.62913376e+01 0.00000000e+00 0.00000000e+00] [ 2.28743533e-07 1.62913377e+01 0.00000000e+00] [-4.76662141e-07 -1.05581969e-07 1.62913378e+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: [21.724923014640808, 0.0, 21.724923014640808, 0.0, 0.0, 21.724923014640808] Unrelaxed Cell Energy: -2370.771027710476 Energy of Unrelaxed Cell With Vacancy: -2370.771027710476 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:12:47 -2363.312115* 0.1991 FIRE: 1 11:12:47 -2363.317875* 0.1688 FIRE: 2 11:12:47 -2363.325619* 0.1172 FIRE: 3 11:12:47 -2363.330479* 0.0504 FIRE: 4 11:12:47 -2363.330365* 0.0664 FIRE: 5 11:12:47 -2363.330589* 0.0628 FIRE: 6 11:12:47 -2363.330992* 0.0558 FIRE: 7 11:12:47 -2363.331493* 0.0458 FIRE: 8 11:12:47 -2363.331997* 0.0335 FIRE: 9 11:12:47 -2363.332414* 0.0198 FIRE: 10 11:12:47 -2363.332685* 0.0172 FIRE: 11 11:12:47 -2363.332807* 0.0231 FIRE: 12 11:12:47 -2363.332832* 0.0285 FIRE: 13 11:12:47 -2363.332842* 0.0283 FIRE: 14 11:12:47 -2363.332863* 0.0278 FIRE: 15 11:12:47 -2363.332892* 0.0270 FIRE: 16 11:12:47 -2363.332929* 0.0261 FIRE: 17 11:12:47 -2363.332971* 0.0249 FIRE: 18 11:12:47 -2363.333016* 0.0236 FIRE: 19 11:12:47 -2363.333063* 0.0221 FIRE: 20 11:12:47 -2363.333113* 0.0202 FIRE: 21 11:12:47 -2363.333165* 0.0180 FIRE: 22 11:12:47 -2363.333216* 0.0155 FIRE: 23 11:12:47 -2363.333265* 0.0127 FIRE: 24 11:12:47 -2363.333311* 0.0098 FIRE: 25 11:12:47 -2363.333359* 0.0102 FIRE: 26 11:12:47 -2363.333414* 0.0103 FIRE: 27 11:12:47 -2363.333482* 0.0106 FIRE: 28 11:12:47 -2363.333562* 0.0096 FIRE: 29 11:12:47 -2363.333646* 0.0069 FIRE: 30 11:12:47 -2363.333718* 0.0050 FIRE: 31 11:12:47 -2363.333767* 0.0053 FIRE: 32 11:12:47 -2363.333801* 0.0061 FIRE: 33 11:12:47 -2363.333833* 0.0058 FIRE: 34 11:12:47 -2363.333860* 0.0039 FIRE: 35 11:12:47 -2363.333869* 0.0046 FIRE: 36 11:12:47 -2363.333872* 0.0043 FIRE: 37 11:12:47 -2363.333879* 0.0039 FIRE: 38 11:12:47 -2363.333888* 0.0033 FIRE: 39 11:12:47 -2363.333896* 0.0026 FIRE: 40 11:12:47 -2363.333904* 0.0024 FIRE: 41 11:12:47 -2363.333912* 0.0029 FIRE: 42 11:12:47 -2363.333920* 0.0031 FIRE: 43 11:12:47 -2363.333929* 0.0030 FIRE: 44 11:12:47 -2363.333940* 0.0023 FIRE: 45 11:12:47 -2363.333950* 0.0013 FIRE: 46 11:12:47 -2363.333958* 0.0012 FIRE: 47 11:12:47 -2363.333964* 0.0019 FIRE: 48 11:12:47 -2363.333968* 0.0018 FIRE: 49 11:12:47 -2363.333972* 0.0023 FIRE: 50 11:12:47 -2363.333973* 0.0029 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: 387 Function evaluations: 691 Current VFE: 2.8065380997477405 Energy of Supercell: -2370.771027710476 Unrelaxed Cell Volume: 10253.56144787221 Current Relaxed Cell Volume: 10251.685921707322 Current Relaxation Volume: 1.8755261648875603 Current Cell: [[ 2.17235984e+01 0.00000000e+00 0.00000000e+00] [ 1.54570257e-07 2.17235986e+01 0.00000000e+00] [ 2.05387997e-07 -6.03236866e-09 2.17235980e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:12:54 -2363.334077* 0.0018 FIRE: 1 11:12:54 -2363.334079* 0.0015 FIRE: 2 11:12:54 -2363.334080* 0.0011 FIRE: 3 11:12:54 -2363.334082* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.806533 Iterations: 145 Function evaluations: 322 Current VFE: 2.80653346032841 Energy of Supercell: -2370.771027710476 Unrelaxed Cell Volume: 10253.56144787221 Current Relaxed Cell Volume: 10251.690079980051 Current Relaxation Volume: 1.8713678921576502 Current Cell: [[ 2.17236020e+01 0.00000000e+00 0.00000000e+00] [ 1.56929018e-07 2.17236012e+01 0.00000000e+00] [ 2.11521013e-07 -5.91724543e-09 2.17236005e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:12:57 -2363.334082* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.806533 Iterations: 136 Function evaluations: 309 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:12:59 -2363.334082* 0.0009 FIRE: 1 11:12:59 -2363.334083* 0.0009 FIRE: 2 11:12:59 -2363.334084* 0.0008 FIRE: 3 11:12:59 -2363.334085* 0.0008 FIRE: 4 11:12:59 -2363.334086* 0.0008 FIRE: 5 11:12:59 -2363.334088* 0.0008 FIRE: 6 11:12:59 -2363.334090* 0.0006 FIRE: 7 11:12:59 -2363.334092* 0.0005 FIRE: 8 11:12:59 -2363.334093* 0.0005 FIRE: 9 11:12:59 -2363.334095* 0.0004 FIRE: 10 11:12:59 -2363.334097* 0.0004 FIRE: 11 11:12:59 -2363.334098* 0.0004 FIRE: 12 11:12:59 -2363.334101* 0.0004 FIRE: 13 11:12:59 -2363.334103* 0.0004 FIRE: 14 11:12:59 -2363.334106* 0.0003 FIRE: 15 11:12:59 -2363.334108* 0.0002 FIRE: 16 11:12:59 -2363.334110* 0.0002 FIRE: 17 11:12:59 -2363.334111* 0.0003 FIRE: 18 11:12:59 -2363.334112* 0.0003 FIRE: 19 11:12:59 -2363.334112* 0.0003 FIRE: 20 11:12:59 -2363.334112* 0.0003 Optimization terminated successfully. Current function value: 2.806504 Iterations: 179 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 2.806503727067593 Vacancy Formation Energy (unrelaxed): 2.8285006068940675 Unrelaxed Cell Volume: 10253.56144787221 Relaxed Cell Volume: 10251.690079980051 Relaxation Volume: 1.8713678921576502 Relaxed Cell Vector: [21.723595263158778, 1.5851503214559633e-07, 21.723595521832195, 2.0856228212184048e-07, -6.052076365497833e-09, 21.723595509560738] Unrelaxed Cell Vector: [21.724923014640808, 0.0, 21.724923014640808, 0.0, 0.0, 21.724923014640808] Relaxed Cell: [[ 2.17235953e+01 0.00000000e+00 0.00000000e+00] [ 1.58515032e-07 2.17235955e+01 0.00000000e+00] [ 2.08562282e-07 -6.05207637e-09 2.17235955e+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: [27.15615376830101, 0.0, 27.15615376830101, 0.0, 0.0, 27.15615376830101] Unrelaxed Cell Energy: -4630.412163497153 Energy of Unrelaxed Cell With Vacancy: -4630.412163497153 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:13:02 -4622.953251* 0.1991 FIRE: 1 11:13:02 -4622.959011* 0.1688 FIRE: 2 11:13:02 -4622.966754* 0.1172 FIRE: 3 11:13:02 -4622.971615* 0.0504 FIRE: 4 11:13:02 -4622.971500* 0.0664 FIRE: 5 11:13:02 -4622.971724* 0.0628 FIRE: 6 11:13:02 -4622.972127* 0.0558 FIRE: 7 11:13:02 -4622.972629* 0.0458 FIRE: 8 11:13:02 -4622.973133* 0.0335 FIRE: 9 11:13:02 -4622.973550* 0.0198 FIRE: 10 11:13:02 -4622.973821* 0.0172 FIRE: 11 11:13:02 -4622.973942* 0.0231 FIRE: 12 11:13:02 -4622.973968* 0.0285 FIRE: 13 11:13:02 -4622.973978* 0.0283 FIRE: 14 11:13:02 -4622.973999* 0.0278 FIRE: 15 11:13:02 -4622.974028* 0.0270 FIRE: 16 11:13:02 -4622.974065* 0.0261 FIRE: 17 11:13:02 -4622.974107* 0.0249 FIRE: 18 11:13:02 -4622.974152* 0.0236 FIRE: 19 11:13:02 -4622.974198* 0.0221 FIRE: 20 11:13:02 -4622.974249* 0.0202 FIRE: 21 11:13:02 -4622.974301* 0.0180 FIRE: 22 11:13:02 -4622.974352* 0.0155 FIRE: 23 11:13:02 -4622.974401* 0.0127 FIRE: 24 11:13:02 -4622.974447* 0.0098 FIRE: 25 11:13:02 -4622.974495* 0.0102 FIRE: 26 11:13:02 -4622.974550* 0.0103 FIRE: 27 11:13:02 -4622.974618* 0.0106 FIRE: 28 11:13:02 -4622.974699* 0.0096 FIRE: 29 11:13:02 -4622.974783* 0.0069 FIRE: 30 11:13:02 -4622.974856* 0.0050 FIRE: 31 11:13:02 -4622.974908* 0.0053 FIRE: 32 11:13:02 -4622.974947* 0.0062 FIRE: 33 11:13:02 -4622.974988* 0.0059 FIRE: 34 11:13:02 -4622.975027* 0.0040 FIRE: 35 11:13:02 -4622.975051* 0.0045 FIRE: 36 11:13:02 -4622.975063* 0.0057 FIRE: 37 11:13:02 -4622.975068* 0.0054 FIRE: 38 11:13:02 -4622.975077* 0.0048 FIRE: 39 11:13:02 -4622.975087* 0.0039 FIRE: 40 11:13:02 -4622.975097* 0.0029 FIRE: 41 11:13:02 -4622.975104* 0.0023 FIRE: 42 11:13:02 -4622.975111* 0.0028 FIRE: 43 11:13:02 -4622.975118* 0.0028 FIRE: 44 11:13:02 -4622.975127* 0.0025 FIRE: 45 11:13:02 -4622.975138* 0.0017 FIRE: 46 11:13:02 -4622.975146* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.806554 Iterations: 349 Function evaluations: 654 Current VFE: 2.8065535714513317 Energy of Supercell: -4630.412163497153 Unrelaxed Cell Volume: 20026.487202875425 Current Relaxed Cell Volume: 20024.64857547723 Current Relaxation Volume: 1.8386273981959675 Current Cell: [[ 2.71553226e+01 0.00000000e+00 0.00000000e+00] [-2.73615891e-07 2.71553232e+01 0.00000000e+00] [-2.00788544e-07 -1.16442060e-07 2.71553223e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:13:27 -4622.975198* 0.0010 FIRE: 1 11:13:27 -4622.975198* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.806553 Iterations: 139 Function evaluations: 313 Current VFE: 2.8065528554070625 Energy of Supercell: -4630.412163497153 Unrelaxed Cell Volume: 20026.487202875425 Current Relaxed Cell Volume: 20024.64832687779 Current Relaxation Volume: 1.8388759976369329 Current Cell: [[ 2.71553223e+01 0.00000000e+00 0.00000000e+00] [-2.79502129e-07 2.71553223e+01 0.00000000e+00] [-2.01994222e-07 -1.18014499e-07 2.71553231e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:13:41 -4622.975198* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.806553 Iterations: 127 Function evaluations: 296 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:13:54 -4622.975198* 0.0010 FIRE: 1 11:13:54 -4622.975199* 0.0010 FIRE: 2 11:13:54 -4622.975200* 0.0009 FIRE: 3 11:13:54 -4622.975202* 0.0009 FIRE: 4 11:13:54 -4622.975204* 0.0008 FIRE: 5 11:13:54 -4622.975207* 0.0007 FIRE: 6 11:13:54 -4622.975209* 0.0006 FIRE: 7 11:13:54 -4622.975212* 0.0006 FIRE: 8 11:13:54 -4622.975215* 0.0006 FIRE: 9 11:13:54 -4622.975218* 0.0006 FIRE: 10 11:13:54 -4622.975221* 0.0006 FIRE: 11 11:13:54 -4622.975225* 0.0005 FIRE: 12 11:13:54 -4622.975228* 0.0005 FIRE: 13 11:13:54 -4622.975231* 0.0004 FIRE: 14 11:13:54 -4622.975234* 0.0004 FIRE: 15 11:13:54 -4622.975237* 0.0004 FIRE: 16 11:13:54 -4622.975239* 0.0002 FIRE: 17 11:13:54 -4622.975241* 0.0002 FIRE: 18 11:13:54 -4622.975241* 0.0003 FIRE: 19 11:13:55 -4622.975241* 0.0003 FIRE: 20 11:13:55 -4622.975241* 0.0002 Optimization terminated successfully. Current function value: 2.806510 Iterations: 207 Function evaluations: 469 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 2.806509847052439 Vacancy Formation Energy (unrelaxed): 2.8285006068954317 Unrelaxed Cell Volume: 20026.487202875425 Relaxed Cell Volume: 20024.64832687779 Relaxation Volume: 1.8388759976369329 Relaxed Cell Vector: [27.15531165902288, -2.8523599148219044e-07, 27.15531123902062, -2.0004653663453644e-07, -1.2117530109487415e-07, 27.15531096593418] Unrelaxed Cell Vector: [27.15615376830101, 0.0, 27.15615376830101, 0.0, 0.0, 27.15615376830101] Relaxed Cell: [[ 2.71553117e+01 0.00000000e+00 0.00000000e+00] [-2.85235991e-07 2.71553112e+01 0.00000000e+00] [-2.00046537e-07 -1.21175301e-07 2.71553110e+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: [2.828500606894295, 2.8285006068940675, 2.8285006068954317] Formation Energy By Size: [2.8065048271689648, 2.806503727067593, 2.806509847052439] Relaxation Volume By Size: [1.8174259593870374, 1.8713678921576502, 1.8388759976369329] [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, 1.06177751e-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, 5.13777073e-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: [1.81742596 1.87136789] Fitting Results: (array([ 1.91073092, -2.51923405]), 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, -1.78897894e-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, -8.02620963e-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: [1.87136789 1.838876 ] Fitting Results: (array([1.80478614, 4.26123207]), 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, -2.83409701e-11]), array([7.04285748e-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([ 2.80650865e+00, -1.24192016e-04]), array([1.42970372e-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: [1.81742596 1.87136789 1.838876 ] Fitting Results: (array([ 1.86531031, -1.1252687 ]), array([0.00090126]), 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, -8.04199448e-10, 2.06732963e-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 , -0.00361987, 0.00931447]), 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: [1.81742596 1.87136789 1.838876 ] Fitting Results: (array([ 1.74416825, 26.62923398, -73.95382745]), 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, -4.48784648e-10, 3.13411263e-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, -2.01852528e-03, 1.41209259e-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: [1.81742596 1.87136789 1.838876 ] Fitting Results: (array([ 1.76343208, 13.91510891, -112.11546647]), 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, -3.33132542e-10, 6.52764192e-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, -1.49744801e-03, 2.94106685e-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: [1.81742596 1.87136789 1.838876 ] Fitting Results: (array([ 1.77559727, 9.77792827, -233.51095048]), 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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[2.8285006068938996, 2.828500606896861], [2.828500606895172], [2.828500606898558], [2.828500606898018], [2.828500606897678]] Formation Energy Fits By Size: [[2.806502924290915, 2.806516268020145], [2.8065086450098904], [2.806523902834294], [2.8065214765583724], [2.806519944353709]] Relaxation Volume Fits By Size: [[1.9107309241794477, 1.804786141090605], [1.8653103134810938], [1.7441682497356503], [1.76343207558953], [1.775597272280419]] [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" 2.828500606896861 "source-unit" "eV" "source-std-uncert-value" 4.3008354623452794e-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" 5.431230753660202 "source-unit" "angstrom" } "host-b" { "source-value" 5.431230753660202 "source-unit" "angstrom" } "host-c" { "source-value" 5.431230753660202 "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" 4.630412163496894 "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" 5.431230753660202 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.431230753660202 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.431230753660202 "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" 2.806516268020145 "source-unit" "eV" "source-std-uncert-value" 4.368076183521546e-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" 5.431230753660202 "source-unit" "angstrom" } "host-b" { "source-value" 5.431230753660202 "source-unit" "angstrom" } "host-c" { "source-value" 5.431230753660202 "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" 4.630412163496894 "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" 5.431230753660202 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.431230753660202 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.431230753660202 "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" 1.804786141090605 "source-unit" "angstrom^3" "source-std-uncert-value" 0.06554961036212202 } "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" 5.431230753660202 "source-unit" "angstrom" } "host-b" { "source-value" 5.431230753660202 "source-unit" "angstrom" } "host-c" { "source-value" 5.431230753660202 "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" ] } } ]