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 Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 [5.402734100818634] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.2082023 0. 0. ] [ 0. 16.2082023 0. ] [ 0. 0. 16.2082023]] Unrelaxed Cell Vector: [16.208202302455902, 0.0, 16.208202302455902, 0.0, 0.0, 16.208202302455902] Unrelaxed Cell Energy: -999.6774902388489 Energy of Unrelaxed Cell With Vacancy: -999.6774902388489 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:14 -992.978470* 0.1405 FIRE: 1 16:15:14 -992.979368* 0.1347 FIRE: 2 16:15:14 -992.981016* 0.1235 FIRE: 3 16:15:14 -992.983161* 0.1076 FIRE: 4 16:15:14 -992.985503* 0.0881 FIRE: 5 16:15:14 -992.987754* 0.0664 FIRE: 6 16:15:14 -992.989678* 0.0439 FIRE: 7 16:15:14 -992.991105* 0.0223 FIRE: 8 16:15:15 -992.992008* 0.0111 FIRE: 9 16:15:15 -992.992246* 0.0169 FIRE: 10 16:15:15 -992.992262* 0.0166 FIRE: 11 16:15:15 -992.992292* 0.0160 FIRE: 12 16:15:15 -992.992333* 0.0152 FIRE: 13 16:15:15 -992.992382* 0.0140 FIRE: 14 16:15:15 -992.992434* 0.0126 FIRE: 15 16:15:15 -992.992486* 0.0110 FIRE: 16 16:15:15 -992.992535* 0.0091 FIRE: 17 16:15:15 -992.992582* 0.0069 FIRE: 18 16:15:15 -992.992623* 0.0042 FIRE: 19 16:15:16 -992.992651* 0.0015 FIRE: 20 16:15:16 -992.992661* 0.0021 FIRE: 21 16:15:16 -992.992661* 0.0020 FIRE: 22 16:15:16 -992.992661* 0.0020 FIRE: 23 16:15:16 -992.992662* 0.0019 FIRE: 24 16:15:16 -992.992663* 0.0018 FIRE: 25 16:15:16 -992.992665* 0.0017 FIRE: 26 16:15:16 -992.992666* 0.0016 FIRE: 27 16:15:16 -992.992667* 0.0014 FIRE: 28 16:15:16 -992.992669* 0.0012 FIRE: 29 16:15:16 -992.992670* 0.0010 FIRE: 30 16:15:16 -992.992672* 0.0008 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.056210 Iterations: 468 Function evaluations: 810 Current VFE: 2.056209907501284 Energy of Supercell: -999.6774902388489 Unrelaxed Cell Volume: 4257.989107020822 Current Relaxed Cell Volume: 4255.6828217898355 Current Relaxation Volume: 2.3062852309867594 Current Cell: [[ 1.62052753e+01 0.00000000e+00 0.00000000e+00] [-8.65243821e-08 1.62052758e+01 0.00000000e+00] [-3.09395076e-07 -2.00261804e-07 1.62052753e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:07 -992.993144* 0.0041 FIRE: 1 16:16:07 -992.993145* 0.0039 FIRE: 2 16:16:07 -992.993146* 0.0035 FIRE: 3 16:16:07 -992.993148* 0.0030 FIRE: 4 16:16:07 -992.993150* 0.0024 FIRE: 5 16:16:07 -992.993152* 0.0018 FIRE: 6 16:16:07 -992.993154* 0.0012 FIRE: 7 16:16:07 -992.993155* 0.0006 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.056198 Iterations: 149 Function evaluations: 347 Current VFE: 2.056198176632506 Energy of Supercell: -999.6774902388489 Unrelaxed Cell Volume: 4257.989107020822 Current Relaxed Cell Volume: 4255.652245881915 Current Relaxation Volume: 2.3368611389068974 Current Cell: [[ 1.62052366e+01 0.00000000e+00 0.00000000e+00] [-8.53460468e-08 1.62052367e+01 0.00000000e+00] [-3.12021747e-07 -2.06071891e-07 1.62052366e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:21 -992.993156* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.056198 Iterations: 107 Function evaluations: 262 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:36 -992.993156* 0.0006 FIRE: 1 16:16:36 -992.993156* 0.0006 FIRE: 2 16:16:36 -992.993156* 0.0007 FIRE: 3 16:16:36 -992.993156* 0.0007 FIRE: 4 16:16:36 -992.993156* 0.0007 FIRE: 5 16:16:36 -992.993157* 0.0007 FIRE: 6 16:16:37 -992.993157* 0.0007 FIRE: 7 16:16:37 -992.993157* 0.0006 FIRE: 8 16:16:37 -992.993158* 0.0004 FIRE: 9 16:16:37 -992.993158* 0.0002 FIRE: 10 16:16:37 -992.993158* 0.0001 FIRE: 11 16:16:37 -992.993158* 0.0001 FIRE: 12 16:16:37 -992.993158* 0.0001 FIRE: 13 16:16:37 -992.993158* 0.0001 FIRE: 14 16:16:37 -992.993158* 0.0001 FIRE: 15 16:16:37 -992.993158* 0.0000 FIRE: 16 16:16:37 -992.993158* 0.0000 FIRE: 17 16:16:37 -992.993158* 0.0000 FIRE: 18 16:16:37 -992.993158* 0.0001 FIRE: 19 16:16:37 -992.993158* 0.0001 FIRE: 20 16:16:37 -992.993158* 0.0000 Optimization terminated successfully. Current function value: 2.056196 Iterations: 213 Function evaluations: 462 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 2.0561959615473597 Vacancy Formation Energy (unrelaxed): 2.070883487781771 Unrelaxed Cell Volume: 4257.989107020822 Relaxed Cell Volume: 4255.652245881915 Relaxation Volume: 2.3368611389068974 Relaxed Cell Vector: [16.20521754640003, -8.864590298169493e-08, 16.205217725427794, -3.1990840837198194e-07, -2.01235372899093e-07, 16.205217822258362] Unrelaxed Cell Vector: [16.208202302455902, 0.0, 16.208202302455902, 0.0, 0.0, 16.208202302455902] Relaxed Cell: [[ 1.62052175e+01 0.00000000e+00 0.00000000e+00] [-8.86459030e-08 1.62052177e+01 0.00000000e+00] [-3.19908408e-07 -2.01235373e-07 1.62052178e+01]] Unrelaxed Cell: [[16.2082023 0. 0. ] [ 0. 16.2082023 0. ] [ 0. 0. 16.2082023]] Supercell Size: 4 Unrelaxed Cell: [[21.6109364 0. 0. ] [ 0. 21.6109364 0. ] [ 0. 0. 21.6109364]] Unrelaxed Cell Vector: [21.610936403274536, 0.0, 21.610936403274536, 0.0, 0.0, 21.610936403274536] Unrelaxed Cell Energy: -2369.605902788323 Energy of Unrelaxed Cell With Vacancy: -2369.605902788323 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:05 -2362.906883* 0.1405 FIRE: 1 16:17:05 -2362.907781* 0.1347 FIRE: 2 16:17:05 -2362.909429* 0.1235 FIRE: 3 16:17:05 -2362.911573* 0.1076 FIRE: 4 16:17:05 -2362.913914* 0.0881 FIRE: 5 16:17:05 -2362.916165* 0.0664 FIRE: 6 16:17:05 -2362.918090* 0.0439 FIRE: 7 16:17:05 -2362.919519* 0.0224 FIRE: 8 16:17:05 -2362.920426* 0.0111 FIRE: 9 16:17:05 -2362.920679* 0.0169 FIRE: 10 16:17:05 -2362.920696* 0.0166 FIRE: 11 16:17:06 -2362.920729* 0.0160 FIRE: 12 16:17:06 -2362.920774* 0.0151 FIRE: 13 16:17:06 -2362.920829* 0.0140 FIRE: 14 16:17:06 -2362.920888* 0.0126 FIRE: 15 16:17:06 -2362.920949* 0.0110 FIRE: 16 16:17:06 -2362.921008* 0.0091 FIRE: 17 16:17:06 -2362.921069* 0.0068 FIRE: 18 16:17:06 -2362.921128* 0.0042 FIRE: 19 16:17:06 -2362.921178* 0.0023 FIRE: 20 16:17:06 -2362.921212* 0.0020 FIRE: 21 16:17:06 -2362.921226* 0.0049 FIRE: 22 16:17:06 -2362.921227* 0.0049 FIRE: 23 16:17:07 -2362.921229* 0.0047 FIRE: 24 16:17:07 -2362.921231* 0.0046 FIRE: 25 16:17:07 -2362.921234* 0.0043 FIRE: 26 16:17:07 -2362.921237* 0.0040 FIRE: 27 16:17:07 -2362.921241* 0.0037 FIRE: 28 16:17:07 -2362.921244* 0.0034 FIRE: 29 16:17:07 -2362.921248* 0.0029 FIRE: 30 16:17:07 -2362.921252* 0.0024 FIRE: 31 16:17:07 -2362.921256* 0.0018 FIRE: 32 16:17:07 -2362.921261* 0.0012 FIRE: 33 16:17:08 -2362.921264* 0.0007 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.056302 Iterations: 372 Function evaluations: 676 Current VFE: 2.056302272249013 Energy of Supercell: -2369.605902788323 Unrelaxed Cell Volume: 10093.011216641937 Current Relaxed Cell Volume: 10090.709359619626 Current Relaxation Volume: 2.301857022310287 Current Cell: [[ 2.16092933e+01 0.00000000e+00 0.00000000e+00] [-3.16671721e-09 2.16092931e+01 0.00000000e+00] [ 3.54819384e-09 7.95073331e-07 2.16092938e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:42 -2362.921464* 0.0020 FIRE: 1 16:17:42 -2362.921465* 0.0019 FIRE: 2 16:17:42 -2362.921466* 0.0018 FIRE: 3 16:17:42 -2362.921468* 0.0017 FIRE: 4 16:17:42 -2362.921470* 0.0016 FIRE: 5 16:17:42 -2362.921472* 0.0014 FIRE: 6 16:17:42 -2362.921474* 0.0011 FIRE: 7 16:17:42 -2362.921476* 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.056290 Iterations: 147 Function evaluations: 335 Current VFE: 2.056289946052857 Energy of Supercell: -2369.605902788323 Unrelaxed Cell Volume: 10093.011216641937 Current Relaxed Cell Volume: 10090.691463031917 Current Relaxation Volume: 2.3197536100196885 Current Cell: [[ 2.16092804e+01 0.00000000e+00 0.00000000e+00] [-3.22757614e-09 2.16092807e+01 0.00000000e+00] [ 3.58808023e-09 8.20105172e-07 2.16092807e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:57 -2362.921476* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.056290 Iterations: 123 Function evaluations: 289 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:18:09 -2362.921476* 0.0009 FIRE: 1 16:18:09 -2362.921477* 0.0009 FIRE: 2 16:18:09 -2362.921477* 0.0009 FIRE: 3 16:18:09 -2362.921477* 0.0008 FIRE: 4 16:18:09 -2362.921478* 0.0007 FIRE: 5 16:18:09 -2362.921479* 0.0006 FIRE: 6 16:18:09 -2362.921480* 0.0005 FIRE: 7 16:18:09 -2362.921480* 0.0004 FIRE: 8 16:18:09 -2362.921481* 0.0003 FIRE: 9 16:18:09 -2362.921482* 0.0002 FIRE: 10 16:18:09 -2362.921482* 0.0001 FIRE: 11 16:18:09 -2362.921482* 0.0001 FIRE: 12 16:18:09 -2362.921482* 0.0001 FIRE: 13 16:18:09 -2362.921482* 0.0001 FIRE: 14 16:18:09 -2362.921482* 0.0001 FIRE: 15 16:18:10 -2362.921482* 0.0001 FIRE: 16 16:18:10 -2362.921482* 0.0001 FIRE: 17 16:18:10 -2362.921482* 0.0001 FIRE: 18 16:18:10 -2362.921482* 0.0000 FIRE: 19 16:18:10 -2362.921482* 0.0000 FIRE: 20 16:18:10 -2362.921482* 0.0000 Optimization terminated successfully. Current function value: 2.056284 Iterations: 189 Function evaluations: 448 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 2.056283837124738 Vacancy Formation Energy (unrelaxed): 2.0708834877855224 Unrelaxed Cell Volume: 10093.011216641937 Relaxed Cell Volume: 10090.691463031917 Relaxation Volume: 2.3197536100196885 Relaxed Cell Vector: [21.609266903154907, -3.243403068048682e-09, 21.609267431209645, 3.5684258801320715e-09, 8.45165438242824e-07, 21.609267576172183] Unrelaxed Cell Vector: [21.610936403274536, 0.0, 21.610936403274536, 0.0, 0.0, 21.610936403274536] Relaxed Cell: [[ 2.16092669e+01 0.00000000e+00 0.00000000e+00] [-3.24340307e-09 2.16092674e+01 0.00000000e+00] [ 3.56842588e-09 8.45165438e-07 2.16092676e+01]] Unrelaxed Cell: [[21.6109364 0. 0. ] [ 0. 21.6109364 0. ] [ 0. 0. 21.6109364]] Supercell Size: 5 Unrelaxed Cell: [[27.0136705 0. 0. ] [ 0. 27.0136705 0. ] [ 0. 0. 27.0136705]] Unrelaxed Cell Vector: [27.01367050409317, 0.0, 27.01367050409317, 0.0, 0.0, 27.01367050409317] Unrelaxed Cell Energy: -4628.1365288848565 Energy of Unrelaxed Cell With Vacancy: -4628.1365288848565 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:18:25 -4621.437509* 0.1405 FIRE: 1 16:18:25 -4621.438407* 0.1347 FIRE: 2 16:18:25 -4621.440055* 0.1235 FIRE: 3 16:18:25 -4621.442199* 0.1076 FIRE: 4 16:18:25 -4621.444540* 0.0881 FIRE: 5 16:18:25 -4621.446792* 0.0664 FIRE: 6 16:18:25 -4621.448716* 0.0439 FIRE: 7 16:18:25 -4621.450145* 0.0224 FIRE: 8 16:18:25 -4621.451053* 0.0111 FIRE: 9 16:18:25 -4621.451307* 0.0169 FIRE: 10 16:18:25 -4621.451324* 0.0166 FIRE: 11 16:18:25 -4621.451357* 0.0160 FIRE: 12 16:18:26 -4621.451402* 0.0151 FIRE: 13 16:18:26 -4621.451457* 0.0140 FIRE: 14 16:18:26 -4621.451517* 0.0126 FIRE: 15 16:18:26 -4621.451578* 0.0110 FIRE: 16 16:18:26 -4621.451638* 0.0091 FIRE: 17 16:18:26 -4621.451700* 0.0068 FIRE: 18 16:18:26 -4621.451760* 0.0042 FIRE: 19 16:18:26 -4621.451813* 0.0023 FIRE: 20 16:18:26 -4621.451852* 0.0020 FIRE: 21 16:18:26 -4621.451873* 0.0049 FIRE: 22 16:18:26 -4621.451880* 0.0071 FIRE: 23 16:18:26 -4621.451882* 0.0070 FIRE: 24 16:18:26 -4621.451885* 0.0068 FIRE: 25 16:18:26 -4621.451890* 0.0065 FIRE: 26 16:18:26 -4621.451895* 0.0061 FIRE: 27 16:18:26 -4621.451902* 0.0056 FIRE: 28 16:18:27 -4621.451908* 0.0051 FIRE: 29 16:18:27 -4621.451914* 0.0045 FIRE: 30 16:18:27 -4621.451921* 0.0038 FIRE: 31 16:18:27 -4621.451927* 0.0029 FIRE: 32 16:18:27 -4621.451934* 0.0020 FIRE: 33 16:18:27 -4621.451939* 0.0011 FIRE: 34 16:18:27 -4621.451944* 0.0007 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.056346 Iterations: 326 Function evaluations: 600 Current VFE: 2.0563458041460763 Energy of Supercell: -4628.1365288848565 Unrelaxed Cell Volume: 19712.912532503797 Current Relaxed Cell Volume: 19710.606090613073 Current Relaxation Volume: 2.306441890723363 Current Cell: [[ 2.70126167e+01 0.00000000e+00 0.00000000e+00] [-3.10290660e-07 2.70126173e+01 0.00000000e+00] [-3.43050179e-07 3.03597058e-07 2.70126167e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:18:54 -4621.452047* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.056346 Iterations: 125 Function evaluations: 302 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:06 -4621.452047* 0.0008 FIRE: 1 16:19:06 -4621.452047* 0.0008 FIRE: 2 16:19:06 -4621.452048* 0.0008 FIRE: 3 16:19:06 -4621.452050* 0.0009 FIRE: 4 16:19:06 -4621.452052* 0.0009 FIRE: 5 16:19:06 -4621.452054* 0.0009 FIRE: 6 16:19:06 -4621.452057* 0.0008 FIRE: 7 16:19:06 -4621.452059* 0.0008 FIRE: 8 16:19:06 -4621.452061* 0.0007 FIRE: 9 16:19:06 -4621.452064* 0.0006 FIRE: 10 16:19:06 -4621.452066* 0.0003 FIRE: 11 16:19:06 -4621.452068* 0.0002 FIRE: 12 16:19:06 -4621.452069* 0.0003 FIRE: 13 16:19:06 -4621.452069* 0.0005 FIRE: 14 16:19:06 -4621.452069* 0.0005 FIRE: 15 16:19:06 -4621.452069* 0.0005 FIRE: 16 16:19:06 -4621.452070* 0.0004 FIRE: 17 16:19:06 -4621.452070* 0.0004 FIRE: 18 16:19:06 -4621.452070* 0.0003 FIRE: 19 16:19:06 -4621.452070* 0.0002 FIRE: 20 16:19:06 -4621.452070* 0.0002 Optimization terminated successfully. Current function value: 2.056323 Iterations: 174 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 2.056322636560253 Vacancy Formation Energy (unrelaxed): 2.070883487789615 Unrelaxed Cell Volume: 19712.912532503797 Relaxed Cell Volume: 19710.606090613073 Relaxation Volume: 2.306441890723363 Relaxed Cell Vector: [27.012603298596634, -3.137375215126922e-07, 27.012604517673978, -3.5015218466231944e-07, 2.996042630484232e-07, 27.012603116943275] Unrelaxed Cell Vector: [27.01367050409317, 0.0, 27.01367050409317, 0.0, 0.0, 27.01367050409317] Relaxed Cell: [[ 2.70126033e+01 0.00000000e+00 0.00000000e+00] [-3.13737522e-07 2.70126045e+01 0.00000000e+00] [-3.50152185e-07 2.99604263e-07 2.70126031e+01]] Unrelaxed Cell: [[27.0136705 0. 0. ] [ 0. 27.0136705 0. ] [ 0. 0. 27.0136705]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [2.070883487781771, 2.0708834877855224, 2.070883487789615] Formation Energy By Size: [2.0561959615473597, 2.056283837124738, 2.056322636560253] Relaxation Volume By Size: [2.3368611389068974, 2.3197536100196885, 2.306441890723363] [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: [2.07088349 2.07088349] Fitting Results: (array([ 2.07088349e+00, -1.75223581e-10]), 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: [2.05619596 2.05628384] Fitting Results: (array([ 2.05634796, -0.00410403]), 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: [2.33686114 2.31975361] Fitting Results: (array([2.30726974, 0.79896784]), 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: [2.07088349 2.07088349] Fitting Results: (array([ 2.07088349e+00, -5.36776012e-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: [2.05628384 2.05632264] Fitting Results: (array([ 2.05636334, -0.00508845]), 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: [2.31975361 2.30644189] Fitting Results: (array([2.2924755 , 1.74579925]), 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: [2.07088349 2.07088349 2.07088349] Fitting Results: (array([ 2.07088349e+00, -2.49514627e-10]), array([2.56280792e-24]), 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: [2.05619596 2.05628384 2.05632264] Fitting Results: (array([ 2.05635456, -0.00430641]), array([1.89974664e-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: [2.33686114 2.31975361 2.30644189] Fitting Results: (array([2.30092716, 0.99362262]), array([1.75742572e-05]), 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: [2.07088349 2.07088349 2.07088349] Fitting Results: (array([ 2.07088349e+00, -1.72952953e-09, 3.94360408e-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: [2.05619596 2.05628384 2.05632264] Fitting Results: (array([ 2.05637214, -0.00833595, 0.010737 ]), 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: [2.33686114 2.31975361 2.30644189] Fitting Results: (array([ 2.28401075, 4.86929055, -10.32699021]), 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: [2.07088349 2.07088349 2.07088349] Fitting Results: (array([ 2.07088349e+00, -1.05154608e-09, 5.97858183e-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: [2.05619596 2.05628384 2.05632264] Fitting Results: (array([ 2.05636935, -0.00649005, 0.01627751]), 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: [2.33686114 2.31975361 2.30644189] Fitting Results: (array([ 2.28670077, 3.09387676, -15.65592159]), 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: [2.07088349 2.07088349 2.07088349] Fitting Results: (array([ 2.07088349e+00, -8.30929993e-10, 1.24520226e-08]), 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: [2.05619596 2.05628384 2.05632264] Fitting Results: (array([ 2.05636758, -0.00588939, 0.03390234]), 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: [2.33686114 2.31975361 2.30644189] Fitting Results: (array([ 2.28839953, 2.51615651, -32.60771459]), 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: [[2.070883487788259, 2.070883487793908], [2.070883487790683], [2.0708834877971425], [2.070883487796114], [2.070883487795466]] Formation Energy Fits By Size: [[2.0563479625460666, 2.056363344164727], [2.0563545569482913], [2.056372144987775], [2.0563693481646137], [2.0563675819576237]] Relaxation Volume Fits By Size: [[2.3072697375884808, 2.2924754967075454], [2.300927155763881], [2.284010750636496], [2.2867007715290932], [2.2883995323832083]] [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" 2.070883487793908 "source-unit" "eV" "source-std-uncert-value" 2.316758582310308e-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" 5.402734100818634 "source-unit" "angstrom" } "host-b" { "source-value" 5.402734100818634 "source-unit" "angstrom" } "host-c" { "source-value" 5.402734100818634 "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" 4.62813652888348 "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" 5.402734100818634 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.402734100818634 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.402734100818634 "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" 2.056363344164727 "source-unit" "eV" "source-std-uncert-value" 2.478288762825864e-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" 5.402734100818634 "source-unit" "angstrom" } "host-b" { "source-value" 5.402734100818634 "source-unit" "angstrom" } "host-c" { "source-value" 5.402734100818634 "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" 4.62813652888348 "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" 5.402734100818634 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.402734100818634 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.402734100818634 "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" 2.2924754967075454 "source-unit" "angstrom^3" "source-std-uncert-value" 0.030259376099034438 } "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" 5.402734100818634 "source-unit" "angstrom" } "host-b" { "source-value" 5.402734100818634 "source-unit" "angstrom" } "host-c" { "source-value" 5.402734100818634 "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" ] } } ]