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_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000 [5.431141227483749] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.29342368 0. 0. ] [ 0. 16.29342368 0. ] [ 0. 0. 16.29342368]] Unrelaxed Cell Vector: [16.293423682451248, 0.0, 16.293423682451248, 0.0, 0.0, 16.293423682451248] Unrelaxed Cell Energy: -1000.2165869277702 Energy of Unrelaxed Cell With Vacancy: -1000.2165869277702 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:14 -992.396042* 0.6065 FIRE: 1 16:15:14 -992.418744* 0.5386 FIRE: 2 16:15:14 -992.451071* 0.4086 FIRE: 3 16:15:14 -992.475125* 0.2326 FIRE: 4 16:15:14 -992.481551* 0.1497 FIRE: 5 16:15:14 -992.482407* 0.1432 FIRE: 6 16:15:14 -992.483976* 0.1305 FIRE: 7 16:15:14 -992.486003* 0.1123 FIRE: 8 16:15:14 -992.488172* 0.0896 FIRE: 9 16:15:14 -992.490180* 0.0841 FIRE: 10 16:15:14 -992.491805* 0.0922 FIRE: 11 16:15:14 -992.492974* 0.0979 FIRE: 12 16:15:14 -992.493850* 0.0998 FIRE: 13 16:15:14 -992.494596* 0.0960 FIRE: 14 16:15:14 -992.495455* 0.0851 FIRE: 15 16:15:14 -992.496560* 0.0660 FIRE: 16 16:15:14 -992.497745* 0.0385 FIRE: 17 16:15:14 -992.498495* 0.0168 FIRE: 18 16:15:14 -992.498330* 0.0318 FIRE: 19 16:15:14 -992.498377* 0.0309 FIRE: 20 16:15:14 -992.498464* 0.0292 FIRE: 21 16:15:14 -992.498578* 0.0267 FIRE: 22 16:15:14 -992.498702* 0.0236 FIRE: 23 16:15:14 -992.498820* 0.0199 FIRE: 24 16:15:14 -992.498922* 0.0159 FIRE: 25 16:15:14 -992.499001* 0.0117 FIRE: 26 16:15:15 -992.499065* 0.0089 FIRE: 27 16:15:15 -992.499119* 0.0097 FIRE: 28 16:15:15 -992.499171* 0.0095 FIRE: 29 16:15:15 -992.499222* 0.0076 FIRE: 30 16:15:15 -992.499262* 0.0057 FIRE: 31 16:15:15 -992.499263* 0.0064 FIRE: 32 16:15:15 -992.499265* 0.0064 FIRE: 33 16:15:15 -992.499267* 0.0063 FIRE: 34 16:15:15 -992.499272* 0.0061 FIRE: 35 16:15:15 -992.499277* 0.0059 FIRE: 36 16:15:15 -992.499282* 0.0056 FIRE: 37 16:15:16 -992.499288* 0.0053 FIRE: 38 16:15:16 -992.499295* 0.0049 FIRE: 39 16:15:16 -992.499301* 0.0044 FIRE: 40 16:15:16 -992.499308* 0.0038 FIRE: 41 16:15:16 -992.499314* 0.0031 FIRE: 42 16:15:16 -992.499319* 0.0022 FIRE: 43 16:15:16 -992.499322* 0.0012 FIRE: 44 16:15:16 -992.499323* 0.0007 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.086626 Iterations: 247 Function evaluations: 482 Current VFE: 3.0866258724697673 Energy of Supercell: -1000.2165869277702 Unrelaxed Cell Volume: 4325.50732911188 Current Relaxed Cell Volume: 4325.221426432666 Current Relaxation Volume: 0.2859026792139048 Current Cell: [[ 1.62930643e+01 0.00000000e+00 0.00000000e+00] [-3.58905147e-07 1.62930651e+01 0.00000000e+00] [ 1.53619541e-07 1.79888181e-07 1.62930646e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:47 -992.499329* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.086626 Iterations: 118 Function evaluations: 282 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:06 -992.499329* 0.0007 FIRE: 1 16:16:06 -992.499329* 0.0007 FIRE: 2 16:16:06 -992.499330* 0.0006 FIRE: 3 16:16:06 -992.499331* 0.0005 FIRE: 4 16:16:06 -992.499331* 0.0005 FIRE: 5 16:16:06 -992.499332* 0.0004 FIRE: 6 16:16:06 -992.499332* 0.0004 FIRE: 7 16:16:06 -992.499333* 0.0004 FIRE: 8 16:16:06 -992.499333* 0.0005 FIRE: 9 16:16:06 -992.499333* 0.0006 FIRE: 10 16:16:06 -992.499333* 0.0006 FIRE: 11 16:16:06 -992.499333* 0.0006 FIRE: 12 16:16:06 -992.499333* 0.0005 FIRE: 13 16:16:06 -992.499333* 0.0005 FIRE: 14 16:16:06 -992.499333* 0.0004 FIRE: 15 16:16:06 -992.499333* 0.0003 FIRE: 16 16:16:07 -992.499333* 0.0003 FIRE: 17 16:16:07 -992.499333* 0.0002 FIRE: 18 16:16:07 -992.499333* 0.0001 FIRE: 19 16:16:07 -992.499333* 0.0001 FIRE: 20 16:16:07 -992.499333* 0.0001 Optimization terminated successfully. Current function value: 3.086621 Iterations: 191 Function evaluations: 447 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.086621146120251 Vacancy Formation Energy (unrelaxed): 3.189912780565578 Unrelaxed Cell Volume: 4325.50732911188 Relaxed Cell Volume: 4325.221426432666 Relaxation Volume: 0.2859026792139048 Relaxed Cell Vector: [16.293073691603958, -3.6407102480079317e-07, 16.293073554098598, 1.5661717468511577e-07, 1.8489235281302555e-07, 16.29307366382648] Unrelaxed Cell Vector: [16.293423682451248, 0.0, 16.293423682451248, 0.0, 0.0, 16.293423682451248] Relaxed Cell: [[ 1.62930737e+01 0.00000000e+00 0.00000000e+00] [-3.64071025e-07 1.62930736e+01 0.00000000e+00] [ 1.56617175e-07 1.84892353e-07 1.62930737e+01]] Unrelaxed Cell: [[16.29342368 0. 0. ] [ 0. 16.29342368 0. ] [ 0. 0. 16.29342368]] Supercell Size: 4 Unrelaxed Cell: [[21.72456491 0. 0. ] [ 0. 21.72456491 0. ] [ 0. 0. 21.72456491]] Unrelaxed Cell Vector: [21.724564909934998, 0.0, 21.724564909934998, 0.0, 0.0, 21.724564909934998] Unrelaxed Cell Energy: -2370.883761606777 Energy of Unrelaxed Cell With Vacancy: -2370.883761606777 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:35 -2363.063216* 0.6065 FIRE: 1 16:16:35 -2363.085919* 0.5386 FIRE: 2 16:16:35 -2363.118246* 0.4086 FIRE: 3 16:16:35 -2363.142299* 0.2326 FIRE: 4 16:16:35 -2363.148726* 0.1497 FIRE: 5 16:16:36 -2363.149582* 0.1432 FIRE: 6 16:16:36 -2363.151151* 0.1305 FIRE: 7 16:16:36 -2363.153178* 0.1123 FIRE: 8 16:16:36 -2363.155347* 0.0896 FIRE: 9 16:16:36 -2363.157355* 0.0841 FIRE: 10 16:16:36 -2363.158980* 0.0922 FIRE: 11 16:16:36 -2363.160149* 0.0979 FIRE: 12 16:16:37 -2363.161027* 0.0998 FIRE: 13 16:16:37 -2363.161777* 0.0960 FIRE: 14 16:16:37 -2363.162641* 0.0851 FIRE: 15 16:16:37 -2363.163758* 0.0660 FIRE: 16 16:16:37 -2363.164960* 0.0386 FIRE: 17 16:16:37 -2363.165729* 0.0165 FIRE: 18 16:16:37 -2363.165570* 0.0318 FIRE: 19 16:16:37 -2363.165615* 0.0309 FIRE: 20 16:16:37 -2363.165698* 0.0292 FIRE: 21 16:16:37 -2363.165806* 0.0267 FIRE: 22 16:16:38 -2363.165923* 0.0236 FIRE: 23 16:16:38 -2363.166034* 0.0199 FIRE: 24 16:16:38 -2363.166128* 0.0159 FIRE: 25 16:16:38 -2363.166198* 0.0117 FIRE: 26 16:16:38 -2363.166254* 0.0085 FIRE: 27 16:16:38 -2363.166301* 0.0093 FIRE: 28 16:16:39 -2363.166348* 0.0093 FIRE: 29 16:16:39 -2363.166400* 0.0080 FIRE: 30 16:16:39 -2363.166446* 0.0055 FIRE: 31 16:16:39 -2363.166460* 0.0063 FIRE: 32 16:16:39 -2363.166462* 0.0062 FIRE: 33 16:16:39 -2363.166465* 0.0061 FIRE: 34 16:16:39 -2363.166469* 0.0059 FIRE: 35 16:16:39 -2363.166474* 0.0056 FIRE: 36 16:16:40 -2363.166479* 0.0053 FIRE: 37 16:16:40 -2363.166485* 0.0049 FIRE: 38 16:16:40 -2363.166491* 0.0045 FIRE: 39 16:16:40 -2363.166497* 0.0040 FIRE: 40 16:16:40 -2363.166503* 0.0034 FIRE: 41 16:16:40 -2363.166509* 0.0027 FIRE: 42 16:16:40 -2363.166513* 0.0018 FIRE: 43 16:16:41 -2363.166516* 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.086611 Iterations: 202 Function evaluations: 413 Current VFE: 3.0866105739851264 Energy of Supercell: -2370.883761606777 Unrelaxed Cell Volume: 10253.054409746683 Current Relaxed Cell Volume: 10252.759053533247 Current Relaxation Volume: 0.29535621343529783 Current Cell: [[2.17243561e+01 0.00000000e+00 0.00000000e+00] [6.98022278e-07 2.17243571e+01 0.00000000e+00] [1.09811049e-06 1.70578832e-07 2.17243557e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:30 -2363.166519* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.086611 Iterations: 115 Function evaluations: 290 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:55 -2363.166519* 0.0009 FIRE: 1 16:17:55 -2363.166519* 0.0008 FIRE: 2 16:17:55 -2363.166521* 0.0008 FIRE: 3 16:17:55 -2363.166522* 0.0008 FIRE: 4 16:17:55 -2363.166524* 0.0007 FIRE: 5 16:17:55 -2363.166525* 0.0007 FIRE: 6 16:17:55 -2363.166527* 0.0007 FIRE: 7 16:17:55 -2363.166529* 0.0006 FIRE: 8 16:17:55 -2363.166531* 0.0005 FIRE: 9 16:17:55 -2363.166532* 0.0003 FIRE: 10 16:17:55 -2363.166534* 0.0003 FIRE: 11 16:17:55 -2363.166534* 0.0002 FIRE: 12 16:17:55 -2363.166534* 0.0003 FIRE: 13 16:17:55 -2363.166534* 0.0003 FIRE: 14 16:17:55 -2363.166535* 0.0002 FIRE: 15 16:17:55 -2363.166535* 0.0002 FIRE: 16 16:17:55 -2363.166535* 0.0002 FIRE: 17 16:17:56 -2363.166535* 0.0002 FIRE: 18 16:17:56 -2363.166535* 0.0002 FIRE: 19 16:17:56 -2363.166535* 0.0002 FIRE: 20 16:17:56 -2363.166535* 0.0001 Optimization terminated successfully. Current function value: 3.086595 Iterations: 204 Function evaluations: 464 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.0865945317978003 Vacancy Formation Energy (unrelaxed): 3.189912780565919 Unrelaxed Cell Volume: 10253.054409746683 Relaxed Cell Volume: 10252.759053533247 Relaxation Volume: 0.29535621343529783 Relaxed Cell Vector: [21.724372644597757, 7.21635571774326e-07, 21.724371801583143, 1.081807568546317e-06, 1.7474389219324485e-07, 21.72437264821932] Unrelaxed Cell Vector: [21.724564909934998, 0.0, 21.724564909934998, 0.0, 0.0, 21.724564909934998] Relaxed Cell: [[2.17243726e+01 0.00000000e+00 0.00000000e+00] [7.21635572e-07 2.17243718e+01 0.00000000e+00] [1.08180757e-06 1.74743892e-07 2.17243726e+01]] Unrelaxed Cell: [[21.72456491 0. 0. ] [ 0. 21.72456491 0. ] [ 0. 0. 21.72456491]] Supercell Size: 5 Unrelaxed Cell: [[27.15570614 0. 0. ] [ 0. 27.15570614 0. ] [ 0. 0. 27.15570614]] Unrelaxed Cell Vector: [27.155706137418747, 0.0, 27.155706137418747, 0.0, 0.0, 27.155706137418747] Unrelaxed Cell Energy: -4630.632346888659 Energy of Unrelaxed Cell With Vacancy: -4630.632346888659 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:18:19 -4622.811802* 0.6065 FIRE: 1 16:18:19 -4622.834504* 0.5386 FIRE: 2 16:18:19 -4622.866831* 0.4086 FIRE: 3 16:18:20 -4622.890884* 0.2326 FIRE: 4 16:18:20 -4622.897311* 0.1497 FIRE: 5 16:18:20 -4622.898167* 0.1432 FIRE: 6 16:18:20 -4622.899736* 0.1305 FIRE: 7 16:18:20 -4622.901763* 0.1123 FIRE: 8 16:18:20 -4622.903932* 0.0896 FIRE: 9 16:18:20 -4622.905940* 0.0841 FIRE: 10 16:18:20 -4622.907565* 0.0922 FIRE: 11 16:18:20 -4622.908734* 0.0979 FIRE: 12 16:18:21 -4622.909612* 0.0998 FIRE: 13 16:18:21 -4622.910362* 0.0960 FIRE: 14 16:18:21 -4622.911227* 0.0851 FIRE: 15 16:18:21 -4622.912343* 0.0660 FIRE: 16 16:18:21 -4622.913546* 0.0386 FIRE: 17 16:18:21 -4622.914315* 0.0165 FIRE: 18 16:18:21 -4622.914157* 0.0318 FIRE: 19 16:18:21 -4622.914202* 0.0309 FIRE: 20 16:18:21 -4622.914285* 0.0292 FIRE: 21 16:18:21 -4622.914394* 0.0267 FIRE: 22 16:18:21 -4622.914511* 0.0236 FIRE: 23 16:18:22 -4622.914623* 0.0199 FIRE: 24 16:18:22 -4622.914717* 0.0159 FIRE: 25 16:18:22 -4622.914789* 0.0117 FIRE: 26 16:18:22 -4622.914846* 0.0085 FIRE: 27 16:18:22 -4622.914894* 0.0093 FIRE: 28 16:18:22 -4622.914942* 0.0093 FIRE: 29 16:18:22 -4622.914994* 0.0080 FIRE: 30 16:18:22 -4622.915038* 0.0055 FIRE: 31 16:18:23 -4622.915049* 0.0062 FIRE: 32 16:18:23 -4622.915050* 0.0062 FIRE: 33 16:18:23 -4622.915053* 0.0060 FIRE: 34 16:18:23 -4622.915057* 0.0058 FIRE: 35 16:18:23 -4622.915061* 0.0056 FIRE: 36 16:18:23 -4622.915067* 0.0053 FIRE: 37 16:18:23 -4622.915072* 0.0049 FIRE: 38 16:18:23 -4622.915078* 0.0045 FIRE: 39 16:18:24 -4622.915084* 0.0040 FIRE: 40 16:18:24 -4622.915090* 0.0034 FIRE: 41 16:18:24 -4622.915095* 0.0027 FIRE: 42 16:18:24 -4622.915100* 0.0019 FIRE: 43 16:18:24 -4622.915104* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.086610 Iterations: 208 Function evaluations: 428 Current VFE: 3.0866095900446453 Energy of Supercell: -4630.632346888659 Unrelaxed Cell Volume: 20025.496894036507 Current Relaxed Cell Volume: 20025.202462758698 Current Relaxation Volume: 0.2944312778090534 Current Cell: [[ 2.71555737e+01 0.00000000e+00 0.00000000e+00] [ 2.56465167e-07 2.71555737e+01 0.00000000e+00] [-9.47126269e-07 -3.20788368e-07 2.71555717e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:06 -4622.915105* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.086610 Iterations: 119 Function evaluations: 296 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:26 -4622.915105* 0.0009 FIRE: 1 16:19:26 -4622.915106* 0.0009 FIRE: 2 16:19:26 -4622.915107* 0.0009 FIRE: 3 16:19:26 -4622.915108* 0.0008 FIRE: 4 16:19:26 -4622.915110* 0.0007 FIRE: 5 16:19:26 -4622.915112* 0.0006 FIRE: 6 16:19:26 -4622.915113* 0.0006 FIRE: 7 16:19:26 -4622.915115* 0.0006 FIRE: 8 16:19:26 -4622.915117* 0.0004 FIRE: 9 16:19:26 -4622.915119* 0.0004 FIRE: 10 16:19:26 -4622.915120* 0.0003 FIRE: 11 16:19:27 -4622.915121* 0.0002 FIRE: 12 16:19:27 -4622.915122* 0.0002 FIRE: 13 16:19:27 -4622.915122* 0.0002 FIRE: 14 16:19:27 -4622.915122* 0.0002 FIRE: 15 16:19:27 -4622.915122* 0.0002 FIRE: 16 16:19:27 -4622.915122* 0.0002 FIRE: 17 16:19:27 -4622.915122* 0.0002 FIRE: 18 16:19:27 -4622.915122* 0.0002 FIRE: 19 16:19:27 -4622.915122* 0.0002 FIRE: 20 16:19:27 -4622.915122* 0.0001 Optimization terminated successfully. Current function value: 3.086592 Iterations: 191 Function evaluations: 444 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.08659221346079 Vacancy Formation Energy (unrelaxed): 3.1899127805745593 Unrelaxed Cell Volume: 20025.496894036507 Relaxed Cell Volume: 20025.202462758698 Relaxation Volume: 0.2944312778090534 Relaxed Cell Vector: [27.15558221100263, 2.623838186217997e-07, 27.155583211290647, -9.770278483453558e-07, -3.2011375003775503e-07, 27.155583480953798] Unrelaxed Cell Vector: [27.155706137418747, 0.0, 27.155706137418747, 0.0, 0.0, 27.155706137418747] Relaxed Cell: [[ 2.71555822e+01 0.00000000e+00 0.00000000e+00] [ 2.62383819e-07 2.71555832e+01 0.00000000e+00] [-9.77027848e-07 -3.20113750e-07 2.71555835e+01]] Unrelaxed Cell: [[27.15570614 0. 0. ] [ 0. 27.15570614 0. ] [ 0. 0. 27.15570614]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.189912780565578, 3.189912780565919, 3.1899127805745593] Formation Energy By Size: [3.086621146120251, 3.0865945317978003, 3.08659221346079] Relaxation Volume By Size: [0.2859026792139048, 0.29535621343529783, 0.2944312778090534] [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: [3.18991278 3.18991278] Fitting Results: (array([ 3.18991278e+00, -1.59561407e-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, 1.24296079e-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: [0.28590268 0.29535621] Fitting Results: (array([ 0.30225474, -0.4415056 ]), 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: [3.18991278 3.18991278] Fitting Results: (array([ 3.18991278e+00, -1.13318465e-09]), 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, 3.04044198e-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: [0.29535621 0.29443128] Fitting Results: (array([0.29346085, 0.12130303]), 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: [3.18991278 3.18991278 3.18991278] Fitting Results: (array([ 3.18991278e+00, -2.45614848e-10]), array([2.44680607e-23]), 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, 1.04993317e-03]), array([1.72816691e-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: [0.28590268 0.29535621 0.29443128] Fitting Results: (array([ 0.29848463, -0.32580032]), array([6.20945031e-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: [3.18991278 3.18991278 3.18991278] Fitting Results: (array([ 3.18991278e+00, -4.81868480e-09, 1.21852671e-08]), 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([ 3.08659818e+00, -2.79333698e-03, 1.02406640e-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: [0.28590268 0.29535621 0.29443128] Fitting Results: (array([ 0.2884293 , 1.97794597, -6.13849427]), 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: [3.18991278 3.18991278 3.18991278] Fitting Results: (array([ 3.18991278e+00, -2.72379650e-09, 1.84731061e-08]), 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([ 3.08659551e+00, -1.03276436e-03, 1.55250494e-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: [0.28590268 0.29535621 0.29443128] Fitting Results: (array([ 0.29002828, 0.92261744, -9.30607883]), 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: [3.18991278 3.18991278 3.18991278] Fitting Results: (array([ 3.18991278e+00, -2.04211912e-09, 3.84752674e-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: [3.08662115 3.08659453 3.08659221] Fitting Results: (array([ 3.08659382e+00, -4.59873430e-04, 3.23351377e-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: [0.28590268 0.29535621 0.29443128] Fitting Results: (array([ 0.29103805, 0.57921318, -19.3824401 ]), 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: [[3.189912780566166, 3.189912780583623], [3.189912780573653], [3.1899127805936116], [3.189912780590438], [3.1899127805884335]] Formation Energy Fits By Size: [[3.086575110535469, 3.0865897811072025], [3.0865814000979035], [3.086598175094126], [3.08659550755986], [3.0865938229994176]] Relaxation Volume Fits By Size: [[0.30225473840766565, 0.2934608535454526], [0.2984846271364219], [0.2884293008665577], [0.2900282834839715], [0.2910380485323943]] [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" 3.189912780583623 "source-unit" "eV" "source-std-uncert-value" 1.7376583855369204e-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" 5.431141227483749 "source-unit" "angstrom" } "host-b" { "source-value" 5.431141227483749 "source-unit" "angstrom" } "host-c" { "source-value" 5.431141227483749 "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" 4.63063234688808 "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" 5.431141227483749 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.431141227483749 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.431141227483749 "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" 3.0865897811072025 "source-unit" "eV" "source-std-uncert-value" 1.9297789587188027e-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" 5.431141227483749 "source-unit" "angstrom" } "host-b" { "source-value" 5.431141227483749 "source-unit" "angstrom" } "host-c" { "source-value" 5.431141227483749 "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" 4.63063234688808 "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" 5.431141227483749 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.431141227483749 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.431141227483749 "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" 0.2934608535454526 "source-unit" "angstrom^3" "source-std-uncert-value" 0.022514046876324054 } "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" 5.431141227483749 "source-unit" "angstrom" } "host-b" { "source-value" 5.431141227483749 "source-unit" "angstrom" } "host-c" { "source-value" 5.431141227483749 "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" ] } } ]