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 MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_002 [5.431141197681427] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.29342359 0. 0. ] [ 0. 16.29342359 0. ] [ 0. 0. 16.29342359]] Unrelaxed Cell Vector: [16.29342359304428, 0.0, 16.29342359304428, 0.0, 0.0, 16.29342359304428] Unrelaxed Cell Energy: -1000.2165869277995 Energy of Unrelaxed Cell With Vacancy: -1000.2165869277995 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:42 -992.396042* 0.6065 FIRE: 1 16:11:42 -992.418744* 0.5386 FIRE: 2 16:11:42 -992.451071* 0.4086 FIRE: 3 16:11:42 -992.475125* 0.2326 FIRE: 4 16:11:42 -992.481551* 0.1497 FIRE: 5 16:11:42 -992.482407* 0.1432 FIRE: 6 16:11:42 -992.483976* 0.1305 FIRE: 7 16:11:42 -992.486003* 0.1123 FIRE: 8 16:11:42 -992.488172* 0.0896 FIRE: 9 16:11:42 -992.490180* 0.0841 FIRE: 10 16:11:42 -992.491805* 0.0922 FIRE: 11 16:11:42 -992.492974* 0.0979 FIRE: 12 16:11:42 -992.493850* 0.0998 FIRE: 13 16:11:42 -992.494596* 0.0960 FIRE: 14 16:11:42 -992.495455* 0.0851 FIRE: 15 16:11:42 -992.496560* 0.0660 FIRE: 16 16:11:42 -992.497745* 0.0385 FIRE: 17 16:11:42 -992.498495* 0.0168 FIRE: 18 16:11:42 -992.498330* 0.0318 FIRE: 19 16:11:42 -992.498377* 0.0309 FIRE: 20 16:11:42 -992.498464* 0.0292 FIRE: 21 16:11:42 -992.498578* 0.0267 FIRE: 22 16:11:42 -992.498702* 0.0236 FIRE: 23 16:11:42 -992.498820* 0.0199 FIRE: 24 16:11:42 -992.498922* 0.0159 FIRE: 25 16:11:42 -992.499001* 0.0117 FIRE: 26 16:11:42 -992.499065* 0.0089 FIRE: 27 16:11:42 -992.499119* 0.0097 FIRE: 28 16:11:42 -992.499171* 0.0095 FIRE: 29 16:11:42 -992.499222* 0.0076 FIRE: 30 16:11:42 -992.499262* 0.0057 FIRE: 31 16:11:43 -992.499263* 0.0064 FIRE: 32 16:11:43 -992.499265* 0.0064 FIRE: 33 16:11:43 -992.499267* 0.0063 FIRE: 34 16:11:43 -992.499272* 0.0061 FIRE: 35 16:11:43 -992.499277* 0.0059 FIRE: 36 16:11:43 -992.499282* 0.0056 FIRE: 37 16:11:43 -992.499288* 0.0053 FIRE: 38 16:11:43 -992.499295* 0.0049 FIRE: 39 16:11:43 -992.499301* 0.0044 FIRE: 40 16:11:43 -992.499308* 0.0038 FIRE: 41 16:11:43 -992.499314* 0.0031 FIRE: 42 16:11:43 -992.499319* 0.0022 FIRE: 43 16:11:43 -992.499322* 0.0012 FIRE: 44 16:11:43 -992.499323* 0.0007 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.086626 Iterations: 244 Function evaluations: 474 Current VFE: 3.0866258725656053 Energy of Supercell: -1000.2165869277995 Unrelaxed Cell Volume: 4325.507257905757 Current Relaxed Cell Volume: 4325.221384666022 Current Relaxation Volume: 0.28587323973533785 Current Cell: [[ 1.62930638e+01 0.00000000e+00 0.00000000e+00] [ 1.99639756e-07 1.62930651e+01 0.00000000e+00] [ 2.47844662e-07 -1.97252209e-07 1.62930650e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:47 -992.499329* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.086626 Iterations: 110 Function evaluations: 275 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:50 -992.499329* 0.0007 FIRE: 1 16:11:50 -992.499329* 0.0007 FIRE: 2 16:11:50 -992.499330* 0.0006 FIRE: 3 16:11:50 -992.499331* 0.0005 FIRE: 4 16:11:50 -992.499331* 0.0005 FIRE: 5 16:11:50 -992.499332* 0.0004 FIRE: 6 16:11:50 -992.499332* 0.0004 FIRE: 7 16:11:50 -992.499333* 0.0004 FIRE: 8 16:11:50 -992.499333* 0.0005 FIRE: 9 16:11:50 -992.499333* 0.0006 FIRE: 10 16:11:50 -992.499333* 0.0006 FIRE: 11 16:11:50 -992.499333* 0.0006 FIRE: 12 16:11:50 -992.499333* 0.0005 FIRE: 13 16:11:50 -992.499333* 0.0005 FIRE: 14 16:11:50 -992.499333* 0.0004 FIRE: 15 16:11:50 -992.499333* 0.0003 FIRE: 16 16:11:50 -992.499333* 0.0003 FIRE: 17 16:11:50 -992.499333* 0.0002 FIRE: 18 16:11:50 -992.499333* 0.0001 FIRE: 19 16:11:50 -992.499333* 0.0001 FIRE: 20 16:11:50 -992.499333* 0.0001 Optimization terminated successfully. Current function value: 3.086621 Iterations: 181 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.086621146148218 Vacancy Formation Energy (unrelaxed): 3.1899127475214755 Unrelaxed Cell Volume: 4325.507257905757 Relaxed Cell Volume: 4325.221384666022 Relaxation Volume: 0.28587323973533785 Relaxed Cell Vector: [16.293073407121554, 1.9515640508997337e-07, 16.29307350771929, 2.559903503945448e-07, -2.017848484221291e-07, 16.293073851776413] Unrelaxed Cell Vector: [16.29342359304428, 0.0, 16.29342359304428, 0.0, 0.0, 16.29342359304428] Relaxed Cell: [[ 1.62930734e+01 0.00000000e+00 0.00000000e+00] [ 1.95156405e-07 1.62930735e+01 0.00000000e+00] [ 2.55990350e-07 -2.01784848e-07 1.62930739e+01]] Unrelaxed Cell: [[16.29342359 0. 0. ] [ 0. 16.29342359 0. ] [ 0. 0. 16.29342359]] Supercell Size: 4 Unrelaxed Cell: [[21.72456479 0. 0. ] [ 0. 21.72456479 0. ] [ 0. 0. 21.72456479]] Unrelaxed Cell Vector: [21.724564790725708, 0.0, 21.724564790725708, 0.0, 0.0, 21.724564790725708] Unrelaxed Cell Energy: -2370.8837616064015 Energy of Unrelaxed Cell With Vacancy: -2370.8837616064015 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:54 -2363.063217* 0.6065 FIRE: 1 16:11:54 -2363.085919* 0.5386 FIRE: 2 16:11:55 -2363.118246* 0.4086 FIRE: 3 16:11:55 -2363.142299* 0.2326 FIRE: 4 16:11:55 -2363.148726* 0.1497 FIRE: 5 16:11:55 -2363.149582* 0.1432 FIRE: 6 16:11:55 -2363.151151* 0.1305 FIRE: 7 16:11:55 -2363.153178* 0.1123 FIRE: 8 16:11:55 -2363.155347* 0.0896 FIRE: 9 16:11:55 -2363.157355* 0.0841 FIRE: 10 16:11:55 -2363.158980* 0.0922 FIRE: 11 16:11:55 -2363.160149* 0.0979 FIRE: 12 16:11:55 -2363.161027* 0.0998 FIRE: 13 16:11:55 -2363.161777* 0.0960 FIRE: 14 16:11:55 -2363.162641* 0.0851 FIRE: 15 16:11:55 -2363.163758* 0.0660 FIRE: 16 16:11:55 -2363.164960* 0.0386 FIRE: 17 16:11:55 -2363.165729* 0.0165 FIRE: 18 16:11:55 -2363.165570* 0.0318 FIRE: 19 16:11:55 -2363.165615* 0.0309 FIRE: 20 16:11:55 -2363.165698* 0.0292 FIRE: 21 16:11:55 -2363.165806* 0.0267 FIRE: 22 16:11:55 -2363.165923* 0.0236 FIRE: 23 16:11:55 -2363.166034* 0.0199 FIRE: 24 16:11:55 -2363.166128* 0.0159 FIRE: 25 16:11:55 -2363.166198* 0.0117 FIRE: 26 16:11:55 -2363.166254* 0.0085 FIRE: 27 16:11:55 -2363.166301* 0.0093 FIRE: 28 16:11:55 -2363.166348* 0.0093 FIRE: 29 16:11:55 -2363.166400* 0.0080 FIRE: 30 16:11:55 -2363.166446* 0.0055 FIRE: 31 16:11:55 -2363.166460* 0.0063 FIRE: 32 16:11:55 -2363.166462* 0.0062 FIRE: 33 16:11:55 -2363.166465* 0.0061 FIRE: 34 16:11:56 -2363.166469* 0.0059 FIRE: 35 16:11:56 -2363.166474* 0.0056 FIRE: 36 16:11:56 -2363.166479* 0.0053 FIRE: 37 16:11:56 -2363.166485* 0.0049 FIRE: 38 16:11:56 -2363.166491* 0.0045 FIRE: 39 16:11:56 -2363.166497* 0.0040 FIRE: 40 16:11:56 -2363.166503* 0.0034 FIRE: 41 16:11:56 -2363.166509* 0.0027 FIRE: 42 16:11:56 -2363.166513* 0.0018 FIRE: 43 16:11:56 -2363.166516* 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.086611 Iterations: 211 Function evaluations: 436 Current VFE: 3.086610573782764 Energy of Supercell: -2370.8837616064015 Unrelaxed Cell Volume: 10253.054240961816 Current Relaxed Cell Volume: 10252.759244615972 Current Relaxation Volume: 0.2949963458431739 Current Cell: [[2.17243553e+01 0.00000000e+00 0.00000000e+00] [6.45650660e-07 2.17243562e+01 0.00000000e+00] [5.35793800e-07 1.09162767e-08 2.17243578e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:06 -2363.166519* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.086611 Iterations: 127 Function evaluations: 295 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:12 -2363.166519* 0.0009 FIRE: 1 16:12:12 -2363.166519* 0.0008 FIRE: 2 16:12:12 -2363.166521* 0.0008 FIRE: 3 16:12:12 -2363.166522* 0.0008 FIRE: 4 16:12:12 -2363.166524* 0.0007 FIRE: 5 16:12:12 -2363.166525* 0.0007 FIRE: 6 16:12:12 -2363.166527* 0.0007 FIRE: 7 16:12:12 -2363.166529* 0.0006 FIRE: 8 16:12:12 -2363.166531* 0.0005 FIRE: 9 16:12:12 -2363.166532* 0.0003 FIRE: 10 16:12:12 -2363.166534* 0.0003 FIRE: 11 16:12:12 -2363.166534* 0.0002 FIRE: 12 16:12:12 -2363.166534* 0.0003 FIRE: 13 16:12:12 -2363.166534* 0.0003 FIRE: 14 16:12:12 -2363.166535* 0.0002 FIRE: 15 16:12:12 -2363.166535* 0.0002 FIRE: 16 16:12:12 -2363.166535* 0.0002 FIRE: 17 16:12:12 -2363.166535* 0.0002 FIRE: 18 16:12:12 -2363.166535* 0.0002 FIRE: 19 16:12:12 -2363.166535* 0.0002 FIRE: 20 16:12:12 -2363.166535* 0.0001 Optimization terminated successfully. Current function value: 3.086595 Iterations: 188 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.0865945314180863 Vacancy Formation Energy (unrelaxed): 3.1899127475207933 Unrelaxed Cell Volume: 10253.054240961816 Relaxed Cell Volume: 10252.759244615972 Relaxation Volume: 0.2949963458431739 Relaxed Cell Vector: [21.72437097176696, 6.676533463701783e-07, 21.72437338088394, 5.481723859936299e-07, 1.0972480477329881e-08, 21.724371625441904] Unrelaxed Cell Vector: [21.724564790725708, 0.0, 21.724564790725708, 0.0, 0.0, 21.724564790725708] Relaxed Cell: [[2.17243710e+01 0.00000000e+00 0.00000000e+00] [6.67653346e-07 2.17243734e+01 0.00000000e+00] [5.48172386e-07 1.09724805e-08 2.17243716e+01]] Unrelaxed Cell: [[21.72456479 0. 0. ] [ 0. 21.72456479 0. ] [ 0. 0. 21.72456479]] Supercell Size: 5 Unrelaxed Cell: [[27.15570599 0. 0. ] [ 0. 27.15570599 0. ] [ 0. 0. 27.15570599]] Unrelaxed Cell Vector: [27.155705988407135, 0.0, 27.155705988407135, 0.0, 0.0, 27.155705988407135] Unrelaxed Cell Energy: -4630.63234688715 Energy of Unrelaxed Cell With Vacancy: -4630.63234688715 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:21 -4622.811802* 0.6065 FIRE: 1 16:12:21 -4622.834504* 0.5386 FIRE: 2 16:12:21 -4622.866831* 0.4086 FIRE: 3 16:12:21 -4622.890885* 0.2326 FIRE: 4 16:12:21 -4622.897311* 0.1497 FIRE: 5 16:12:21 -4622.898167* 0.1432 FIRE: 6 16:12:21 -4622.899736* 0.1305 FIRE: 7 16:12:21 -4622.901763* 0.1123 FIRE: 8 16:12:21 -4622.903932* 0.0896 FIRE: 9 16:12:21 -4622.905940* 0.0841 FIRE: 10 16:12:21 -4622.907565* 0.0922 FIRE: 11 16:12:21 -4622.908734* 0.0979 FIRE: 12 16:12:21 -4622.909612* 0.0998 FIRE: 13 16:12:21 -4622.910362* 0.0960 FIRE: 14 16:12:21 -4622.911227* 0.0851 FIRE: 15 16:12:21 -4622.912343* 0.0660 FIRE: 16 16:12:21 -4622.913546* 0.0386 FIRE: 17 16:12:21 -4622.914315* 0.0165 FIRE: 18 16:12:21 -4622.914157* 0.0318 FIRE: 19 16:12:21 -4622.914202* 0.0309 FIRE: 20 16:12:21 -4622.914285* 0.0292 FIRE: 21 16:12:21 -4622.914394* 0.0267 FIRE: 22 16:12:22 -4622.914511* 0.0236 FIRE: 23 16:12:22 -4622.914623* 0.0199 FIRE: 24 16:12:22 -4622.914717* 0.0159 FIRE: 25 16:12:22 -4622.914789* 0.0117 FIRE: 26 16:12:22 -4622.914846* 0.0085 FIRE: 27 16:12:22 -4622.914894* 0.0093 FIRE: 28 16:12:22 -4622.914942* 0.0093 FIRE: 29 16:12:22 -4622.914994* 0.0080 FIRE: 30 16:12:22 -4622.915038* 0.0055 FIRE: 31 16:12:22 -4622.915049* 0.0062 FIRE: 32 16:12:22 -4622.915050* 0.0062 FIRE: 33 16:12:22 -4622.915053* 0.0060 FIRE: 34 16:12:22 -4622.915057* 0.0058 FIRE: 35 16:12:22 -4622.915061* 0.0056 FIRE: 36 16:12:22 -4622.915067* 0.0053 FIRE: 37 16:12:22 -4622.915072* 0.0049 FIRE: 38 16:12:22 -4622.915078* 0.0045 FIRE: 39 16:12:22 -4622.915084* 0.0040 FIRE: 40 16:12:22 -4622.915090* 0.0034 FIRE: 41 16:12:22 -4622.915095* 0.0027 FIRE: 42 16:12:22 -4622.915100* 0.0019 FIRE: 43 16:12:22 -4622.915104* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.086610 Iterations: 205 Function evaluations: 422 Current VFE: 3.0866095887176925 Energy of Supercell: -4630.63234688715 Unrelaxed Cell Volume: 20025.496564378525 Current Relaxed Cell Volume: 20025.201937731363 Current Relaxation Volume: 0.29462664716265863 Current Cell: [[ 2.71555723e+01 0.00000000e+00 0.00000000e+00] [ 1.91065025e-07 2.71555730e+01 0.00000000e+00] [-2.78969622e-07 -1.46033654e-06 2.71555731e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:36 -4622.915105* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.086610 Iterations: 109 Function evaluations: 273 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:48 -4622.915105* 0.0009 FIRE: 1 16:12:48 -4622.915106* 0.0009 FIRE: 2 16:12:48 -4622.915107* 0.0009 FIRE: 3 16:12:48 -4622.915108* 0.0008 FIRE: 4 16:12:48 -4622.915110* 0.0007 FIRE: 5 16:12:48 -4622.915112* 0.0006 FIRE: 6 16:12:48 -4622.915113* 0.0006 FIRE: 7 16:12:48 -4622.915115* 0.0006 FIRE: 8 16:12:48 -4622.915117* 0.0004 FIRE: 9 16:12:48 -4622.915119* 0.0004 FIRE: 10 16:12:48 -4622.915120* 0.0003 FIRE: 11 16:12:48 -4622.915121* 0.0002 FIRE: 12 16:12:48 -4622.915122* 0.0002 FIRE: 13 16:12:48 -4622.915122* 0.0002 FIRE: 14 16:12:49 -4622.915122* 0.0002 FIRE: 15 16:12:49 -4622.915122* 0.0002 FIRE: 16 16:12:49 -4622.915122* 0.0002 FIRE: 17 16:12:49 -4622.915122* 0.0002 FIRE: 18 16:12:49 -4622.915122* 0.0002 FIRE: 19 16:12:49 -4622.915122* 0.0002 FIRE: 20 16:12:49 -4622.915122* 0.0001 Optimization terminated successfully. Current function value: 3.086592 Iterations: 197 Function evaluations: 453 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.086592211929201 Vacancy Formation Energy (unrelaxed): 3.189912747521703 Unrelaxed Cell Volume: 20025.496564378525 Relaxed Cell Volume: 20025.201937731363 Relaxation Volume: 0.29462664716265863 Relaxed Cell Vector: [27.155582893942587, 1.9088890503347242e-07, 27.155583449370877, -2.834273228822818e-07, -1.488470244362493e-06, 27.15558317141118] Unrelaxed Cell Vector: [27.155705988407135, 0.0, 27.155705988407135, 0.0, 0.0, 27.155705988407135] Relaxed Cell: [[ 2.71555829e+01 0.00000000e+00 0.00000000e+00] [ 1.90888905e-07 2.71555834e+01 0.00000000e+00] [-2.83427323e-07 -1.48847024e-06 2.71555832e+01]] Unrelaxed Cell: [[27.15570599 0. 0. ] [ 0. 27.15570599 0. ] [ 0. 0. 27.15570599]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.1899127475214755, 3.1899127475207933, 3.189912747521703] Formation Energy By Size: [3.086621146148218, 3.0865945314180863, 3.086592211929201] Relaxation Volume By Size: [0.28587323973533785, 0.2949963458431739, 0.29462664716265863] [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: [3.18991275 3.18991275] Fitting Results: (array([3.18991275e+00, 3.18534415e-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: [3.08662115 3.08659453] Fitting Results: (array([3.08657511e+00, 1.24297983e-03]), 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: [0.28587324 0.29499635] Fitting Results: (array([ 0.30165375, -0.42607371]), 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: [3.18991275 3.18991275] Fitting Results: (array([ 3.18991275e+00, -1.19347637e-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: [3.08659453 3.08659221] Fitting Results: (array([3.08658978e+00, 3.04195264e-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: [0.29499635 0.29462665] Fitting Results: (array([0.29423877, 0.04848507]), 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: [3.18991275 3.18991275 3.18991275] Fitting Results: (array([3.18991275e+00, 7.68556089e-13]), array([4.476479e-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: [3.08662115 3.08659453 3.08659221] Fitting Results: (array([3.08658140e+00, 1.04997936e-03]), array([1.72768093e-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: [0.28587324 0.29499635 0.29462665] Fitting Results: (array([ 0.2984748 , -0.32851132]), array([4.4148067e-06]), 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: [3.18991275 3.18991275 3.18991275] Fitting Results: (array([ 3.18991275e+00, -6.17783614e-10, 1.64817589e-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: [3.08662115 3.08659453 3.08659221] Fitting Results: (array([ 3.08659817e+00, -2.79275037e-03, 1.02392241e-02]), 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: [0.28587324 0.29499635 0.29462665] Fitting Results: (array([ 0.28999617, 1.61400161, -5.17596252]), 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: [3.18991275 3.18991275 3.18991275] Fitting Results: (array([ 3.18991275e+00, -3.34429625e-10, 2.49866725e-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: [3.08662115 3.08659453 3.08659221] Fitting Results: (array([ 3.08659550e+00, -1.03242532e-03, 1.55228664e-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: [0.28587324 0.29499635 0.29462665] Fitting Results: (array([ 0.29134443, 0.72415132, -7.84686165]), 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: [3.18991275 3.18991275 3.18991275] Fitting Results: (array([ 3.18991275e+00, -2.42226121e-10, 5.20415411e-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: [3.08662115 3.08659453 3.08659221] Fitting Results: (array([ 3.08659382e+00, -4.59614946e-04, 3.23305909e-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: [0.28587324 0.29499635 0.29462665] Fitting Results: (array([ 0.29219586, 0.43459373, -16.34322347]), 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: [[3.1899127475202937, 3.1899127475226554], [3.1899127475213085], [3.189912747524008], [3.189912747523578], [3.1899127475233064]] Formation Energy Fits By Size: [[3.086575109858259, 3.0865897783670904], [3.086581398536286], [3.086598171173691], [3.086595504014521], [3.086593819690954]] Relaxation Volume Fits By Size: [[0.3016537475975406, 0.2942387665798228], [0.29847479950474964], [0.2899961743480359], [0.2913444323638682], [0.29219586364637035]] [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" 3.1899127475226554 "source-unit" "eV" "source-std-uncert-value" 1.7376788491674284e-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" 5.431141197681427 "source-unit" "angstrom" } "host-b" { "source-value" 5.431141197681427 "source-unit" "angstrom" } "host-c" { "source-value" 5.431141197681427 "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" 4.630632346888087 "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" 5.431141197681427 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.431141197681427 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.431141197681427 "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" 3.0865897783670904 "source-unit" "eV" "source-std-uncert-value" 1.929746047859614e-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" 5.431141197681427 "source-unit" "angstrom" } "host-b" { "source-value" 5.431141197681427 "source-unit" "angstrom" } "host-c" { "source-value" 5.431141197681427 "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" 4.630632346888087 "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" 5.431141197681427 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.431141197681427 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.431141197681427 "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" 0.2942387665798228 "source-unit" "angstrom^3" "source-std-uncert-value" 0.02330989866460042 } "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" 5.431141197681427 "source-unit" "angstrom" } "host-b" { "source-value" 5.431141197681427 "source-unit" "angstrom" } "host-c" { "source-value" 5.431141197681427 "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" ] } } ]