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: Ag fcc MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_002 [4.072935052216053] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.29174021 0. 0. ] [ 0. 16.29174021 0. ] [ 0. 0. 16.29174021]] Unrelaxed Cell Vector: [16.291740208864212, 0.0, 16.291740208864212, 0.0, 0.0, 16.291740208864212] Unrelaxed Cell Energy: -729.6000000801905 Energy of Unrelaxed Cell With Vacancy: -729.6000000801905 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:27 -725.788232* 0.0704 FIRE: 1 18:58:27 -725.789182* 0.0682 FIRE: 2 18:58:27 -725.790958* 0.0638 FIRE: 3 18:58:27 -725.793335* 0.0573 FIRE: 4 18:58:27 -725.796018* 0.0490 FIRE: 5 18:58:27 -725.798684* 0.0391 FIRE: 6 18:58:27 -725.801037* 0.0281 FIRE: 7 18:58:27 -725.802847* 0.0163 FIRE: 8 18:58:27 -725.804073* 0.0111 FIRE: 9 18:58:27 -725.804524* 0.0095 FIRE: 10 18:58:27 -725.804548* 0.0093 FIRE: 11 18:58:27 -725.804594* 0.0089 FIRE: 12 18:58:27 -725.804660* 0.0084 FIRE: 13 18:58:27 -725.804741* 0.0076 FIRE: 14 18:58:27 -725.804834* 0.0067 FIRE: 15 18:58:27 -725.804931* 0.0058 FIRE: 16 18:58:27 -725.805029* 0.0048 FIRE: 17 18:58:27 -725.805130* 0.0039 FIRE: 18 18:58:27 -725.805228* 0.0034 FIRE: 19 18:58:27 -725.805311* 0.0031 FIRE: 20 18:58:27 -725.805371* 0.0026 FIRE: 21 18:58:27 -725.805402* 0.0038 FIRE: 22 18:58:27 -725.805408* 0.0050 FIRE: 23 18:58:27 -725.805410* 0.0050 FIRE: 24 18:58:27 -725.805414* 0.0048 FIRE: 25 18:58:27 -725.805419* 0.0047 FIRE: 26 18:58:27 -725.805426* 0.0044 FIRE: 27 18:58:27 -725.805434* 0.0041 FIRE: 28 18:58:27 -725.805442* 0.0038 FIRE: 29 18:58:27 -725.805451* 0.0034 FIRE: 30 18:58:27 -725.805460* 0.0029 FIRE: 31 18:58:27 -725.805468* 0.0023 FIRE: 32 18:58:27 -725.805476* 0.0017 FIRE: 33 18:58:27 -725.805481* 0.0009 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.943042 Iterations: 561 Function evaluations: 961 Current VFE: 0.9430417800346049 Energy of Supercell: -729.6000000801905 Unrelaxed Cell Volume: 4324.166703876796 Current Relaxed Cell Volume: 4319.814339077458 Current Relaxation Volume: 4.3523647993388295 Current Cell: [[ 1.62862723e+01 0.00000000e+00 0.00000000e+00] [-1.67315351e-07 1.62862723e+01 0.00000000e+00] [-1.02653392e-07 2.50150577e-07 1.62862726e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:33 -725.806958* 0.0024 FIRE: 1 18:58:33 -725.806959* 0.0023 FIRE: 2 18:58:33 -725.806961* 0.0022 FIRE: 3 18:58:33 -725.806964* 0.0019 FIRE: 4 18:58:33 -725.806966* 0.0016 FIRE: 5 18:58:33 -725.806969* 0.0012 FIRE: 6 18:58:33 -725.806972* 0.0008 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.943028 Iterations: 136 Function evaluations: 321 Current VFE: 0.9430284001516611 Energy of Supercell: -729.6000000801905 Unrelaxed Cell Volume: 4324.166703876796 Current Relaxed Cell Volume: 4319.801923794866 Current Relaxation Volume: 4.364780081930803 Current Cell: [[ 1.62862570e+01 0.00000000e+00 0.00000000e+00] [-1.70608664e-07 1.62862563e+01 0.00000000e+00] [-1.01885058e-07 2.54804424e-07 1.62862570e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:35 -725.806972* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.943028 Iterations: 112 Function evaluations: 262 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:36 -725.806972* 0.0008 FIRE: 1 18:58:36 -725.806972* 0.0008 FIRE: 2 18:58:36 -725.806972* 0.0007 FIRE: 3 18:58:36 -725.806973* 0.0007 FIRE: 4 18:58:36 -725.806974* 0.0006 FIRE: 5 18:58:36 -725.806975* 0.0005 FIRE: 6 18:58:36 -725.806975* 0.0004 FIRE: 7 18:58:36 -725.806976* 0.0003 FIRE: 8 18:58:36 -725.806977* 0.0002 FIRE: 9 18:58:36 -725.806977* 0.0001 FIRE: 10 18:58:36 -725.806978* 0.0001 FIRE: 11 18:58:36 -725.806978* 0.0002 FIRE: 12 18:58:36 -725.806978* 0.0002 FIRE: 13 18:58:36 -725.806978* 0.0002 FIRE: 14 18:58:36 -725.806978* 0.0002 FIRE: 15 18:58:36 -725.806978* 0.0002 FIRE: 16 18:58:36 -725.806978* 0.0001 FIRE: 17 18:58:36 -725.806978* 0.0001 FIRE: 18 18:58:36 -725.806978* 0.0001 FIRE: 19 18:58:36 -725.806978* 0.0001 FIRE: 20 18:58:36 -725.806978* 0.0001 Optimization terminated successfully. Current function value: 0.943022 Iterations: 190 Function evaluations: 440 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.9430222019226449 Vacancy Formation Energy (unrelaxed): 0.9617676255038532 Unrelaxed Cell Volume: 4324.166703876796 Relaxed Cell Volume: 4319.801923794866 Relaxation Volume: 4.364780081930803 Relaxed Cell Vector: [16.28624383964027, -1.735121404983132e-07, 16.286244154460256, -1.0399891661103679e-07, 2.5289506195796877e-07, 16.286244349691042] Unrelaxed Cell Vector: [16.291740208864212, 0.0, 16.291740208864212, 0.0, 0.0, 16.291740208864212] Relaxed Cell: [[ 1.62862438e+01 0.00000000e+00 0.00000000e+00] [-1.73512140e-07 1.62862442e+01 0.00000000e+00] [-1.03998917e-07 2.52895062e-07 1.62862443e+01]] Unrelaxed Cell: [[16.29174021 0. 0. ] [ 0. 16.29174021 0. ] [ 0. 0. 16.29174021]] Supercell Size: 5 Unrelaxed Cell: [[20.36467526 0. 0. ] [ 0. 20.36467526 0. ] [ 0. 0. 20.36467526]] Unrelaxed Cell Vector: [20.364675261080265, 0.0, 20.364675261080265, 0.0, 0.0, 20.364675261080265] Unrelaxed Cell Energy: -1425.0000001566216 Energy of Unrelaxed Cell With Vacancy: -1425.0000001566216 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:38 -1421.188233* 0.0704 FIRE: 1 18:58:38 -1421.189182* 0.0682 FIRE: 2 18:58:38 -1421.190958* 0.0638 FIRE: 3 18:58:38 -1421.193335* 0.0573 FIRE: 4 18:58:38 -1421.196018* 0.0490 FIRE: 5 18:58:38 -1421.198686* 0.0391 FIRE: 6 18:58:38 -1421.201041* 0.0281 FIRE: 7 18:58:38 -1421.202858* 0.0163 FIRE: 8 18:58:38 -1421.204104* 0.0116 FIRE: 9 18:58:38 -1421.204605* 0.0100 FIRE: 10 18:58:38 -1421.204632* 0.0098 FIRE: 11 18:58:38 -1421.204684* 0.0095 FIRE: 12 18:58:38 -1421.204758* 0.0090 FIRE: 13 18:58:38 -1421.204851* 0.0084 FIRE: 14 18:58:38 -1421.204958* 0.0077 FIRE: 15 18:58:38 -1421.205072* 0.0069 FIRE: 16 18:58:38 -1421.205189* 0.0059 FIRE: 17 18:58:38 -1421.205314* 0.0049 FIRE: 18 18:58:38 -1421.205441* 0.0037 FIRE: 19 18:58:38 -1421.205561* 0.0034 FIRE: 20 18:58:38 -1421.205665* 0.0030 FIRE: 21 18:58:38 -1421.205746* 0.0039 FIRE: 22 18:58:38 -1421.205807* 0.0053 FIRE: 23 18:58:38 -1421.205854* 0.0060 FIRE: 24 18:58:38 -1421.205895* 0.0059 FIRE: 25 18:58:38 -1421.205929* 0.0048 FIRE: 26 18:58:38 -1421.205946* 0.0028 FIRE: 27 18:58:38 -1421.205950* 0.0027 FIRE: 28 18:58:38 -1421.205956* 0.0026 FIRE: 29 18:58:38 -1421.205965* 0.0023 FIRE: 30 18:58:38 -1421.205975* 0.0020 FIRE: 31 18:58:38 -1421.205986* 0.0017 FIRE: 32 18:58:38 -1421.205996* 0.0013 FIRE: 33 18:58:38 -1421.206005* 0.0008 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.943232 Iterations: 452 Function evaluations: 800 Current VFE: 0.9432322337825099 Energy of Supercell: -1425.0000001566216 Unrelaxed Cell Volume: 8445.638093509375 Current Relaxed Cell Volume: 8441.273943458475 Current Relaxation Volume: 4.364150050900207 Current Cell: [[ 2.03611669e+01 0.00000000e+00 0.00000000e+00] [-1.66651346e-05 2.03611672e+01 0.00000000e+00] [ 8.47925722e-06 2.89599948e-05 2.03611667e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:45 -1421.206768* 0.0016 FIRE: 1 18:58:45 -1421.206769* 0.0016 FIRE: 2 18:58:45 -1421.206771* 0.0014 FIRE: 3 18:58:45 -1421.206774* 0.0012 FIRE: 4 18:58:45 -1421.206778* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.943222 Iterations: 236 Function evaluations: 461 Current VFE: 0.9432222680832183 Energy of Supercell: -1425.0000001566216 Unrelaxed Cell Volume: 8445.638093509375 Current Relaxed Cell Volume: 8441.269149584183 Current Relaxation Volume: 4.36894392519207 Current Cell: [[ 2.03611628e+01 0.00000000e+00 0.00000000e+00] [ 8.65709959e-08 2.03611638e+01 0.00000000e+00] [ 8.42481662e-06 -1.74447440e-07 2.03611627e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:49 -1421.206778* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.943222 Iterations: 182 Function evaluations: 376 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:55 -1421.206778* 0.0009 FIRE: 1 18:58:55 -1421.206778* 0.0008 FIRE: 2 18:58:56 -1421.206780* 0.0008 FIRE: 3 18:58:56 -1421.206781* 0.0006 FIRE: 4 18:58:56 -1421.206783* 0.0005 FIRE: 5 18:58:56 -1421.206784* 0.0004 FIRE: 6 18:58:56 -1421.206786* 0.0003 FIRE: 7 18:58:56 -1421.206787* 0.0003 FIRE: 8 18:58:56 -1421.206788* 0.0003 FIRE: 9 18:58:56 -1421.206788* 0.0004 FIRE: 10 18:58:56 -1421.206789* 0.0005 FIRE: 11 18:58:56 -1421.206789* 0.0005 FIRE: 12 18:58:56 -1421.206789* 0.0005 FIRE: 13 18:58:56 -1421.206789* 0.0005 FIRE: 14 18:58:56 -1421.206789* 0.0004 FIRE: 15 18:58:56 -1421.206789* 0.0004 FIRE: 16 18:58:56 -1421.206789* 0.0004 FIRE: 17 18:58:56 -1421.206789* 0.0003 FIRE: 18 18:58:56 -1421.206789* 0.0002 FIRE: 19 18:58:56 -1421.206789* 0.0002 FIRE: 20 18:58:56 -1421.206790* 0.0001 Optimization terminated successfully. Current function value: 0.943211 Iterations: 275 Function evaluations: 558 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.9432106393383037 Vacancy Formation Energy (unrelaxed): 0.9617676255038532 Unrelaxed Cell Volume: 8445.638093509375 Relaxed Cell Volume: 8441.269149584183 Relaxation Volume: 4.36894392519207 Relaxed Cell Vector: [20.3611604897129, 1.648319827184999e-07, 20.36116122893193, 2.5272667680325607e-08, -1.8529488908047495e-07, 20.361160304552527] Unrelaxed Cell Vector: [20.364675261080265, 0.0, 20.364675261080265, 0.0, 0.0, 20.364675261080265] Relaxed Cell: [[ 2.03611605e+01 0.00000000e+00 0.00000000e+00] [ 1.64831983e-07 2.03611612e+01 0.00000000e+00] [ 2.52726677e-08 -1.85294889e-07 2.03611603e+01]] Unrelaxed Cell: [[20.36467526 0. 0. ] [ 0. 20.36467526 0. ] [ 0. 0. 20.36467526]] Supercell Size: 6 Unrelaxed Cell: [[24.43761031 0. 0. ] [ 0. 24.43761031 0. ] [ 0. 0. 24.43761031]] Unrelaxed Cell Vector: [24.437610313296318, 0.0, 24.437610313296318, 0.0, 0.0, 24.437610313296318] Unrelaxed Cell Energy: -2462.400000270535 Energy of Unrelaxed Cell With Vacancy: -2462.400000270535 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:02 -2458.588233* 0.0704 FIRE: 1 18:59:03 -2458.589182* 0.0682 FIRE: 2 18:59:03 -2458.590958* 0.0638 FIRE: 3 18:59:03 -2458.593335* 0.0573 FIRE: 4 18:59:03 -2458.596018* 0.0490 FIRE: 5 18:59:03 -2458.598686* 0.0391 FIRE: 6 18:59:03 -2458.601041* 0.0281 FIRE: 7 18:59:03 -2458.602858* 0.0163 FIRE: 8 18:59:03 -2458.604105* 0.0116 FIRE: 9 18:59:03 -2458.604608* 0.0100 FIRE: 10 18:59:03 -2458.604635* 0.0098 FIRE: 11 18:59:03 -2458.604687* 0.0095 FIRE: 12 18:59:03 -2458.604763* 0.0090 FIRE: 13 18:59:03 -2458.604857* 0.0084 FIRE: 14 18:59:03 -2458.604964* 0.0077 FIRE: 15 18:59:03 -2458.605081* 0.0069 FIRE: 16 18:59:03 -2458.605200* 0.0060 FIRE: 17 18:59:03 -2458.605329* 0.0049 FIRE: 18 18:59:03 -2458.605462* 0.0037 FIRE: 19 18:59:03 -2458.605589* 0.0034 FIRE: 20 18:59:03 -2458.605704* 0.0030 FIRE: 21 18:59:03 -2458.605801* 0.0039 FIRE: 22 18:59:03 -2458.605883* 0.0053 FIRE: 23 18:59:03 -2458.605957* 0.0061 FIRE: 24 18:59:03 -2458.606032* 0.0060 FIRE: 25 18:59:03 -2458.606105* 0.0050 FIRE: 26 18:59:03 -2458.606164* 0.0030 FIRE: 27 18:59:03 -2458.606185* 0.0014 FIRE: 28 18:59:03 -2458.606188* 0.0014 FIRE: 29 18:59:03 -2458.606194* 0.0013 FIRE: 30 18:59:03 -2458.606201* 0.0012 FIRE: 31 18:59:03 -2458.606210* 0.0011 FIRE: 32 18:59:03 -2458.606219* 0.0010 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.943338 Iterations: 418 Function evaluations: 746 Current VFE: 0.9433384027533975 Energy of Supercell: -2462.400000270535 Unrelaxed Cell Volume: 14594.062625584185 Current Relaxed Cell Volume: 14589.691980205534 Current Relaxation Volume: 4.370645378650806 Current Cell: [[ 2.44351707e+01 0.00000000e+00 0.00000000e+00] [ 2.11325374e-07 2.44351695e+01 0.00000000e+00] [-4.08345965e-07 8.52970219e-09 2.44351714e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:20 -2458.606662* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.943338 Iterations: 115 Function evaluations: 289 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:24 -2458.606662* 0.0010 FIRE: 1 18:59:24 -2458.606664* 0.0009 FIRE: 2 18:59:24 -2458.606667* 0.0009 FIRE: 3 18:59:24 -2458.606671* 0.0008 FIRE: 4 18:59:24 -2458.606676* 0.0007 FIRE: 5 18:59:24 -2458.606681* 0.0006 FIRE: 6 18:59:24 -2458.606686* 0.0005 FIRE: 7 18:59:24 -2458.606690* 0.0005 FIRE: 8 18:59:24 -2458.606693* 0.0004 FIRE: 9 18:59:24 -2458.606695* 0.0004 FIRE: 10 18:59:24 -2458.606696* 0.0005 FIRE: 11 18:59:24 -2458.606696* 0.0005 FIRE: 12 18:59:24 -2458.606696* 0.0005 FIRE: 13 18:59:25 -2458.606696* 0.0004 FIRE: 14 18:59:25 -2458.606696* 0.0004 FIRE: 15 18:59:25 -2458.606696* 0.0004 FIRE: 16 18:59:25 -2458.606696* 0.0003 FIRE: 17 18:59:25 -2458.606697* 0.0003 FIRE: 18 18:59:25 -2458.606697* 0.0002 FIRE: 19 18:59:25 -2458.606697* 0.0002 FIRE: 20 18:59:25 -2458.606697* 0.0001 Optimization terminated successfully. Current function value: 0.943303 Iterations: 160 Function evaluations: 409 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.9433031589896927 Vacancy Formation Energy (unrelaxed): 0.9617676255029437 Unrelaxed Cell Volume: 14594.062625584185 Relaxed Cell Volume: 14589.691980205534 Relaxation Volume: 4.370645378650806 Relaxed Cell Vector: [24.435170303604238, 2.1355059636578164e-07, 24.435170880734212, -4.2262727029377476e-07, 8.537780519159807e-09, 24.43517092081268] Unrelaxed Cell Vector: [24.437610313296318, 0.0, 24.437610313296318, 0.0, 0.0, 24.437610313296318] Relaxed Cell: [[ 2.44351703e+01 0.00000000e+00 0.00000000e+00] [ 2.13550596e-07 2.44351709e+01 0.00000000e+00] [-4.22627270e-07 8.53778052e-09 2.44351709e+01]] Unrelaxed Cell: [[24.43761031 0. 0. ] [ 0. 24.43761031 0. ] [ 0. 0. 24.43761031]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.9617676255038532, 0.9617676255038532, 0.9617676255029437] Formation Energy By Size: [0.9430222019226449, 0.9432106393383037, 0.9433031589896927] Relaxation Volume By Size: [4.364780081930803, 4.36894392519207, 4.370645378650806] [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: [0.96176763 0.96176763] Fitting Results: (array([ 9.61767626e-01, -5.29719574e-18]), 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: [0.9430222 0.94321064] Fitting Results: (array([ 0.94340834, -0.0247131 ]), 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: [4.36478008 4.36894393] Fitting Results: (array([ 4.37331255, -0.5460778 ]), 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: [0.96176763 0.96176763] Fitting Results: (array([9.61767626e-01, 2.69867838e-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: [0.94321064 0.94330316] Fitting Results: (array([ 0.94343025, -0.02745089]), 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: [4.36894393 4.37064538] Fitting Results: (array([ 4.37298254, -0.50482685]), 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: [0.96176763 0.96176763 0.96176763] Fitting Results: (array([9.61767626e-01, 6.86255744e-11]), array([2.52582442e-25]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.9430222 0.94321064 0.94330316] Fitting Results: (array([ 0.94341798, -0.02540932]), array([2.59997891e-11]), 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: [4.36478008 4.36894393 4.37064538] Fitting Results: (array([ 4.37316741, -0.53558777]), array([5.90255627e-09]), 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: [0.96176763 0.96176763 0.96176763] Fitting Results: (array([ 9.61767625e-01, 1.44018699e-09, -4.76157938e-09]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.9430222 0.94321064 0.94330316] Fitting Results: (array([ 0.94344794, -0.03932481, 0.0483097 ]), 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: [4.36478008 4.36894393 4.37064538] Fitting Results: (array([ 4.37271591, -0.325919 , -0.72789631]), 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: [0.96176763 0.96176763 0.96176763] Fitting Results: (array([ 9.61767626e-01, 7.92543115e-10, -9.20416240e-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: [0.9430222 0.94321064 0.94330316] Fitting Results: (array([ 0.94344279, -0.03275399, 0.09338295]), 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: [4.36478008 4.36894393 4.37064538] Fitting Results: (array([ 4.37279356, -0.42492346, -1.40702807]), 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: [0.96176763 0.96176763 0.96176763] Fitting Results: (array([ 9.61767626e-01, 5.79803370e-10, -2.45417568e-08]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.9430222 0.94321064 0.94330316] Fitting Results: (array([ 0.94343947, -0.03059559, 0.24899406]), 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: [4.36478008 4.36894393 4.37064538] Fitting Results: (array([ 4.37284359, -0.4574447 , -3.75166574]), 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: [[0.9617676255038526, 0.9617676255016946], [0.9617676255029036], [0.9617676254999507], [0.9617676255004586], [0.9617676255007852]] Formation Energy Fits By Size: [[0.9434083441678468, 0.9434302464229195], [0.9434179770208813], [0.9434479422846337], [0.943442788699987], [0.9434394684250549]] Relaxation Volume Fits By Size: [[4.3733125476301185, 4.372982539995225], [4.37316740663726], [4.372715911310077], [4.372793561865919], [4.372843589412109]] [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" 0.9617676255016946 "source-unit" "eV" "source-std-uncert-value" 3.5243763704784255e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.072935052216053 "source-unit" "angstrom" } "host-b" { "source-value" 4.072935052216053 "source-unit" "angstrom" } "host-c" { "source-value" 4.072935052216053 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.850000000313236 "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" 4.072935052216053 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.072935052216053 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.072935052216053 "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" [ "Ag" ] } } { "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" 0.9434302464229195 "source-unit" "eV" "source-std-uncert-value" 3.9436866025157186e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.072935052216053 "source-unit" "angstrom" } "host-b" { "source-value" 4.072935052216053 "source-unit" "angstrom" } "host-c" { "source-value" 4.072935052216053 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.850000000313236 "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" 4.072935052216053 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.072935052216053 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.072935052216053 "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" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.372982539995225 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00039914709906517027 } "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" 4.072935052216053 "source-unit" "angstrom" } "host-b" { "source-value" 4.072935052216053 "source-unit" "angstrom" } "host-c" { "source-value" 4.072935052216053 "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" [ "Ag" ] } } ]