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: Cu fcc Sim_LAMMPS_MEAM_Wagner_2007_Cu__SM_521856783904_000 [3.619999974966049] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.4799999 0. 0. ] [ 0. 14.4799999 0. ] [ 0. 0. 14.4799999]] Unrelaxed Cell Vector: [14.479999899864197, 0.0, 14.479999899864197, 0.0, 0.0, 14.479999899864197] Unrelaxed Cell Energy: -906.2400000149813 Energy of Unrelaxed Cell With Vacancy: -906.2400000149813 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:08 -901.565000* 0.1576 FIRE: 1 19:09:08 -901.568074* 0.1486 FIRE: 2 19:09:08 -901.573514* 0.1311 FIRE: 3 19:09:08 -901.580093* 0.1063 FIRE: 4 19:09:08 -901.586395* 0.0758 FIRE: 5 19:09:08 -901.591193* 0.0419 FIRE: 6 19:09:08 -901.593820* 0.0282 FIRE: 7 19:09:08 -901.594434* 0.0258 FIRE: 8 19:09:08 -901.594509* 0.0254 FIRE: 9 19:09:08 -901.594655* 0.0245 FIRE: 10 19:09:08 -901.594861* 0.0232 FIRE: 11 19:09:08 -901.595112* 0.0215 FIRE: 12 19:09:08 -901.595391* 0.0195 FIRE: 13 19:09:08 -901.595681* 0.0172 FIRE: 14 19:09:08 -901.595963* 0.0146 FIRE: 15 19:09:08 -901.596246* 0.0115 FIRE: 16 19:09:08 -901.596504* 0.0080 FIRE: 17 19:09:08 -901.596710* 0.0059 FIRE: 18 19:09:08 -901.596846* 0.0087 FIRE: 19 19:09:08 -901.596919* 0.0123 FIRE: 20 19:09:08 -901.596957* 0.0146 FIRE: 21 19:09:08 -901.596967* 0.0143 FIRE: 22 19:09:08 -901.596985* 0.0139 FIRE: 23 19:09:08 -901.597011* 0.0133 FIRE: 24 19:09:08 -901.597042* 0.0125 FIRE: 25 19:09:08 -901.597078* 0.0116 FIRE: 26 19:09:08 -901.597117* 0.0104 FIRE: 27 19:09:08 -901.597155* 0.0092 FIRE: 28 19:09:08 -901.597194* 0.0076 FIRE: 29 19:09:08 -901.597231* 0.0058 FIRE: 30 19:09:08 -901.597263* 0.0037 FIRE: 31 19:09:08 -901.597284* 0.0020 FIRE: 32 19:09:08 -901.597294* 0.0030 FIRE: 33 19:09:08 -901.597296* 0.0036 FIRE: 34 19:09:08 -901.597296* 0.0036 FIRE: 35 19:09:08 -901.597298* 0.0035 FIRE: 36 19:09:08 -901.597301* 0.0034 FIRE: 37 19:09:08 -901.597305* 0.0032 FIRE: 38 19:09:08 -901.597308* 0.0030 FIRE: 39 19:09:08 -901.597313* 0.0028 FIRE: 40 19:09:08 -901.597317* 0.0025 FIRE: 41 19:09:08 -901.597322* 0.0022 FIRE: 42 19:09:08 -901.597327* 0.0018 FIRE: 43 19:09:08 -901.597332* 0.0014 FIRE: 44 19:09:08 -901.597337* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.101468 Iterations: 427 Function evaluations: 732 Current VFE: 1.1014675898156838 Energy of Supercell: -906.2400000149813 Unrelaxed Cell Volume: 3036.0273290134573 Current Relaxed Cell Volume: 3033.120638280168 Current Relaxation Volume: 2.9066907332894516 Current Cell: [[ 1.44753777e+01 0.00000000e+00 0.00000000e+00] [ 1.89297301e-08 1.44753773e+01 0.00000000e+00] [-1.98357233e-07 -6.05061764e-08 1.44753772e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:41 -901.598532* 0.0015 FIRE: 1 19:09:41 -901.598534* 0.0015 FIRE: 2 19:09:41 -901.598536* 0.0014 FIRE: 3 19:09:41 -901.598538* 0.0012 FIRE: 4 19:09:41 -901.598542* 0.0010 FIRE: 5 19:09:41 -901.598545* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.101455 Iterations: 146 Function evaluations: 329 Current VFE: 1.1014545712963582 Energy of Supercell: -906.2400000149813 Unrelaxed Cell Volume: 3036.0273290134573 Current Relaxed Cell Volume: 3033.1158248454835 Current Relaxation Volume: 2.911504167973817 Current Cell: [[ 1.44753697e+01 0.00000000e+00 0.00000000e+00] [ 1.93865399e-08 1.44753699e+01 0.00000000e+00] [-1.95265339e-07 -6.13844993e-08 1.44753696e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:00 -901.598545* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.101455 Iterations: 113 Function evaluations: 274 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:19 -901.598545* 0.0008 FIRE: 1 19:10:19 -901.598546* 0.0008 FIRE: 2 19:10:19 -901.598547* 0.0007 FIRE: 3 19:10:19 -901.598548* 0.0007 FIRE: 4 19:10:19 -901.598550* 0.0006 FIRE: 5 19:10:20 -901.598551* 0.0005 FIRE: 6 19:10:20 -901.598553* 0.0004 FIRE: 7 19:10:20 -901.598554* 0.0003 FIRE: 8 19:10:20 -901.598556* 0.0002 FIRE: 9 19:10:20 -901.598557* 0.0001 FIRE: 10 19:10:20 -901.598557* 0.0001 FIRE: 11 19:10:20 -901.598557* 0.0001 FIRE: 12 19:10:20 -901.598557* 0.0001 FIRE: 13 19:10:20 -901.598557* 0.0001 FIRE: 14 19:10:20 -901.598557* 0.0001 FIRE: 15 19:10:20 -901.598557* 0.0001 FIRE: 16 19:10:20 -901.598557* 0.0001 FIRE: 17 19:10:20 -901.598557* 0.0001 FIRE: 18 19:10:20 -901.598557* 0.0001 FIRE: 19 19:10:20 -901.598557* 0.0000 FIRE: 20 19:10:20 -901.598557* 0.0000 Optimization terminated successfully. Current function value: 1.101443 Iterations: 177 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.1014431037397117 Vacancy Formation Energy (unrelaxed): 1.1349999627766465 Unrelaxed Cell Volume: 3036.0273290134573 Relaxed Cell Volume: 3033.1158248454835 Relaxation Volume: 2.911504167973817 Relaxed Cell Vector: [14.475358064927699, 1.9211895924460854e-08, 14.475358091729905, -2.0268427198358466e-07, -6.113296877340237e-08, 14.475357658667305] Unrelaxed Cell Vector: [14.479999899864197, 0.0, 14.479999899864197, 0.0, 0.0, 14.479999899864197] Relaxed Cell: [[ 1.44753581e+01 0.00000000e+00 0.00000000e+00] [ 1.92118959e-08 1.44753581e+01 0.00000000e+00] [-2.02684272e-07 -6.11329688e-08 1.44753577e+01]] Unrelaxed Cell: [[14.4799999 0. 0. ] [ 0. 14.4799999 0. ] [ 0. 0. 14.4799999]] Supercell Size: 5 Unrelaxed Cell: [[18.09999987 0. 0. ] [ 0. 18.09999987 0. ] [ 0. 0. 18.09999987]] Unrelaxed Cell Vector: [18.099999874830246, 0.0, 18.099999874830246, 0.0, 0.0, 18.099999874830246] Unrelaxed Cell Energy: -1770.0000000291816 Energy of Unrelaxed Cell With Vacancy: -1770.0000000291816 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:47 -1765.325000* 0.1576 FIRE: 1 19:10:47 -1765.328074* 0.1486 FIRE: 2 19:10:47 -1765.333514* 0.1311 FIRE: 3 19:10:47 -1765.340093* 0.1063 FIRE: 4 19:10:47 -1765.346395* 0.0758 FIRE: 5 19:10:47 -1765.351193* 0.0419 FIRE: 6 19:10:47 -1765.353819* 0.0282 FIRE: 7 19:10:47 -1765.354433* 0.0258 FIRE: 8 19:10:47 -1765.354508* 0.0254 FIRE: 9 19:10:47 -1765.354654* 0.0245 FIRE: 10 19:10:47 -1765.354860* 0.0232 FIRE: 11 19:10:47 -1765.355112* 0.0215 FIRE: 12 19:10:47 -1765.355393* 0.0195 FIRE: 13 19:10:47 -1765.355685* 0.0172 FIRE: 14 19:10:48 -1765.355969* 0.0146 FIRE: 15 19:10:48 -1765.356256* 0.0116 FIRE: 16 19:10:48 -1765.356521* 0.0081 FIRE: 17 19:10:48 -1765.356739* 0.0059 FIRE: 18 19:10:48 -1765.356893* 0.0087 FIRE: 19 19:10:48 -1765.356993* 0.0124 FIRE: 20 19:10:48 -1765.357070* 0.0147 FIRE: 21 19:10:48 -1765.357161* 0.0151 FIRE: 22 19:10:48 -1765.357284* 0.0134 FIRE: 23 19:10:48 -1765.357419* 0.0094 FIRE: 24 19:10:48 -1765.357508* 0.0036 FIRE: 25 19:10:48 -1765.357491* 0.0040 FIRE: 26 19:10:48 -1765.357499* 0.0038 FIRE: 27 19:10:48 -1765.357516* 0.0036 FIRE: 28 19:10:48 -1765.357538* 0.0033 FIRE: 29 19:10:49 -1765.357563* 0.0029 FIRE: 30 19:10:49 -1765.357589* 0.0025 FIRE: 31 19:10:49 -1765.357612* 0.0020 FIRE: 32 19:10:49 -1765.357631* 0.0020 FIRE: 33 19:10:49 -1765.357647* 0.0023 FIRE: 34 19:10:49 -1765.357660* 0.0023 FIRE: 35 19:10:49 -1765.357669* 0.0021 FIRE: 36 19:10:49 -1765.357675* 0.0015 FIRE: 37 19:10:49 -1765.357676* 0.0008 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.101708 Iterations: 411 Function evaluations: 728 Current VFE: 1.101708202529835 Energy of Supercell: -1770.0000000291816 Unrelaxed Cell Volume: 5929.740876979413 Current Relaxed Cell Volume: 5926.828965862435 Current Relaxation Volume: 2.911911116977535 Current Cell: [[1.80970366e+01 0.00000000e+00 0.00000000e+00] [2.38386580e-08 1.80970368e+01 0.00000000e+00] [6.83771630e-08 1.80079299e-07 1.80970364e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:43 -1765.358292* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.101708 Iterations: 109 Function evaluations: 276 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:03 -1765.358292* 0.0009 FIRE: 1 19:12:03 -1765.358293* 0.0008 FIRE: 2 19:12:03 -1765.358295* 0.0007 FIRE: 3 19:12:03 -1765.358298* 0.0006 FIRE: 4 19:12:03 -1765.358300* 0.0004 FIRE: 5 19:12:03 -1765.358302* 0.0004 FIRE: 6 19:12:03 -1765.358303* 0.0005 FIRE: 7 19:12:04 -1765.358303* 0.0005 FIRE: 8 19:12:04 -1765.358303* 0.0005 FIRE: 9 19:12:04 -1765.358303* 0.0005 FIRE: 10 19:12:04 -1765.358303* 0.0004 FIRE: 11 19:12:04 -1765.358303* 0.0004 FIRE: 12 19:12:04 -1765.358304* 0.0003 FIRE: 13 19:12:04 -1765.358304* 0.0003 FIRE: 14 19:12:04 -1765.358304* 0.0002 FIRE: 15 19:12:04 -1765.358304* 0.0001 FIRE: 16 19:12:04 -1765.358304* 0.0001 FIRE: 17 19:12:04 -1765.358304* 0.0001 FIRE: 18 19:12:04 -1765.358304* 0.0001 FIRE: 19 19:12:04 -1765.358304* 0.0001 FIRE: 20 19:12:04 -1765.358304* 0.0001 Optimization terminated successfully. Current function value: 1.101696 Iterations: 210 Function evaluations: 467 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.1016957853159965 Vacancy Formation Energy (unrelaxed): 1.1349999627761918 Unrelaxed Cell Volume: 5929.740876979413 Relaxed Cell Volume: 5926.828965862435 Relaxation Volume: 2.911911116977535 Relaxed Cell Vector: [18.097033445843024, 2.322342479547699e-08, 18.09703383305586, 7.04455853697199e-08, 1.8753437774196072e-07, 18.097032834783697] Unrelaxed Cell Vector: [18.099999874830246, 0.0, 18.099999874830246, 0.0, 0.0, 18.099999874830246] Relaxed Cell: [[1.80970334e+01 0.00000000e+00 0.00000000e+00] [2.32234248e-08 1.80970338e+01 0.00000000e+00] [7.04455854e-08 1.87534378e-07 1.80970328e+01]] Unrelaxed Cell: [[18.09999987 0. 0. ] [ 0. 18.09999987 0. ] [ 0. 0. 18.09999987]] Supercell Size: 6 Unrelaxed Cell: [[21.71999985 0. 0. ] [ 0. 21.71999985 0. ] [ 0. 0. 21.71999985]] Unrelaxed Cell Vector: [21.719999849796295, 0.0, 21.719999849796295, 0.0, 0.0, 21.719999849796295] Unrelaxed Cell Energy: -3058.5600000506483 Energy of Unrelaxed Cell With Vacancy: -3058.5600000506483 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:37 -3053.885000* 0.1576 FIRE: 1 19:12:37 -3053.888074* 0.1486 FIRE: 2 19:12:37 -3053.893514* 0.1311 FIRE: 3 19:12:37 -3053.900093* 0.1063 FIRE: 4 19:12:37 -3053.906395* 0.0758 FIRE: 5 19:12:37 -3053.911193* 0.0419 FIRE: 6 19:12:37 -3053.913819* 0.0282 FIRE: 7 19:12:37 -3053.914433* 0.0258 FIRE: 8 19:12:37 -3053.914508* 0.0254 FIRE: 9 19:12:37 -3053.914654* 0.0245 FIRE: 10 19:12:37 -3053.914860* 0.0232 FIRE: 11 19:12:37 -3053.915112* 0.0215 FIRE: 12 19:12:37 -3053.915393* 0.0195 FIRE: 13 19:12:37 -3053.915685* 0.0172 FIRE: 14 19:12:37 -3053.915970* 0.0146 FIRE: 15 19:12:37 -3053.916257* 0.0116 FIRE: 16 19:12:37 -3053.916522* 0.0081 FIRE: 17 19:12:37 -3053.916740* 0.0059 FIRE: 18 19:12:37 -3053.916896* 0.0087 FIRE: 19 19:12:37 -3053.916998* 0.0124 FIRE: 20 19:12:37 -3053.917080* 0.0147 FIRE: 21 19:12:37 -3053.917179* 0.0152 FIRE: 22 19:12:37 -3053.917316* 0.0135 FIRE: 23 19:12:37 -3053.917473* 0.0095 FIRE: 24 19:12:37 -3053.917594* 0.0035 FIRE: 25 19:12:37 -3053.917618* 0.0038 FIRE: 26 19:12:37 -3053.917627* 0.0037 FIRE: 27 19:12:37 -3053.917645* 0.0034 FIRE: 28 19:12:38 -3053.917668* 0.0031 FIRE: 29 19:12:38 -3053.917695* 0.0026 FIRE: 30 19:12:38 -3053.917722* 0.0021 FIRE: 31 19:12:38 -3053.917747* 0.0017 FIRE: 32 19:12:38 -3053.917768* 0.0019 FIRE: 33 19:12:38 -3053.917787* 0.0021 FIRE: 34 19:12:38 -3053.917802* 0.0022 FIRE: 35 19:12:38 -3053.917815* 0.0019 FIRE: 36 19:12:38 -3053.917824* 0.0013 FIRE: 37 19:12:38 -3053.917829* 0.0010 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.101814 Iterations: 429 Function evaluations: 781 Current VFE: 1.1018143266264815 Energy of Supercell: -3058.5600000506483 Unrelaxed Cell Volume: 10246.592235420434 Current Relaxed Cell Volume: 10243.683510714873 Current Relaxation Volume: 2.908724705561326 Current Cell: [[2.17179452e+01 0.00000000e+00 0.00000000e+00] [1.23904376e-06 2.17179441e+01 0.00000000e+00] [1.81136274e-07 1.22977742e-07 2.17179440e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:37 -3053.918186* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.101814 Iterations: 120 Function evaluations: 287 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:14:01 -3053.918186* 0.0010 FIRE: 1 19:14:01 -3053.918187* 0.0009 FIRE: 2 19:14:01 -3053.918190* 0.0008 FIRE: 3 19:14:01 -3053.918192* 0.0006 FIRE: 4 19:14:01 -3053.918195* 0.0004 FIRE: 5 19:14:01 -3053.918197* 0.0004 FIRE: 6 19:14:01 -3053.918198* 0.0005 FIRE: 7 19:14:01 -3053.918198* 0.0005 FIRE: 8 19:14:02 -3053.918198* 0.0005 FIRE: 9 19:14:02 -3053.918198* 0.0005 FIRE: 10 19:14:02 -3053.918198* 0.0005 FIRE: 11 19:14:02 -3053.918198* 0.0004 FIRE: 12 19:14:02 -3053.918198* 0.0004 FIRE: 13 19:14:02 -3053.918199* 0.0003 FIRE: 14 19:14:02 -3053.918199* 0.0003 FIRE: 15 19:14:02 -3053.918199* 0.0002 FIRE: 16 19:14:02 -3053.918199* 0.0001 FIRE: 17 19:14:02 -3053.918199* 0.0002 FIRE: 18 19:14:02 -3053.918200* 0.0002 FIRE: 19 19:14:02 -3053.918200* 0.0002 FIRE: 20 19:14:02 -3053.918200* 0.0002 Optimization terminated successfully. Current function value: 1.101800 Iterations: 162 Function evaluations: 403 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.1018002392065682 Vacancy Formation Energy (unrelaxed): 1.1349999627768739 Unrelaxed Cell Volume: 10246.592235420434 Relaxed Cell Volume: 10243.683510714873 Relaxation Volume: 2.908724705561326 Relaxed Cell Vector: [21.717941720136828, 1.2518770934182122e-06, 21.717941439396952, 1.8510244863839256e-07, 1.2647173699799176e-07, 21.717942037624063] Unrelaxed Cell Vector: [21.719999849796295, 0.0, 21.719999849796295, 0.0, 0.0, 21.719999849796295] Relaxed Cell: [[2.17179417e+01 0.00000000e+00 0.00000000e+00] [1.25187709e-06 2.17179414e+01 0.00000000e+00] [1.85102449e-07 1.26471737e-07 2.17179420e+01]] Unrelaxed Cell: [[21.71999985 0. 0. ] [ 0. 21.71999985 0. ] [ 0. 0. 21.71999985]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.1349999627766465, 1.1349999627761918, 1.1349999627768739] Formation Energy By Size: [1.1014431037397117, 1.1016957853159965, 1.1018002392065682] Relaxation Volume By Size: [2.911504167973817, 2.911911116977535, 2.908724705561326] [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: [1.13499996 1.13499996] Fitting Results: (array([1.13499996e+00, 5.96326214e-11]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.1014431 1.10169579] Fitting Results: (array([ 1.10196089, -0.03313857]), 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: [2.91150417 2.91191112] Fitting Results: (array([ 2.91233808, -0.05337036]), 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: [1.13499996 1.13499996] Fitting Results: (array([ 1.13499996e+00, -2.02459108e-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: [1.10169579 1.10180024] Fitting Results: (array([ 1.10194372, -0.03099181]), 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: [2.91191112 2.90872471] Fitting Results: (array([2.90434777, 0.94541877]), 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: [1.13499996 1.13499996 1.13499996] Fitting Results: (array([ 1.13499996e+00, -7.01650887e-12]), array([2.38101353e-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: [1.1014431 1.10169579 1.10180024] Fitting Results: (array([ 1.10195334, -0.03259265]), array([1.59858809e-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: [2.91150417 2.91191112 2.90872471] Fitting Results: (array([2.90882385, 0.20061965]), array([3.4603478e-06]), 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: [1.13499996 1.13499996 1.13499996] Fitting Results: (array([ 1.13499996e+00, -1.33868036e-09, 4.62306907e-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: [1.1014431 1.10169579 1.10180024] Fitting Results: (array([ 1.10192984, -0.02168121, -0.03788068]), 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: [2.91150417 2.91191112 2.90872471] Fitting Results: (array([ 2.89789202, 5.27722677, -17.62419648]), 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: [1.13499996 1.13499996 1.13499996] Fitting Results: (array([ 1.13499996e+00, -7.09875886e-10, 8.93642111e-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: [1.1014431 1.10169579 1.10180024] Fitting Results: (array([ 1.10193389, -0.02683354, -0.07322358]), 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: [2.91150417 2.91191112 2.90872471] Fitting Results: (array([ 2.89977213, 2.88008035, -34.06768085]), 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: [1.13499996 1.13499996 1.13499996] Fitting Results: (array([ 1.13499996e+00, -5.03324585e-10, 2.38278579e-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: [1.1014431 1.10169579 1.10180024] Fitting Results: (array([ 1.10193649, -0.02852598, -0.1952416 ]), 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: [2.91150417 2.91191112 2.90872471] Fitting Results: (array([ 2.90098342, 2.09265951, -90.83724325]), 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: [[1.134999962775714, 1.1349999627778113], [1.1349999627766367], [1.1349999627795049], [1.1349999627790117], [1.1349999627786933]] Formation Energy Fits By Size: [[1.1019608938550491, 1.1019437198254856], [1.1019533405276751], [1.10192984411948], [1.101933885156113], [1.1019364886551422]] Relaxation Volume Fits By Size: [[2.912338079866681, 2.9043477668027977], [2.9088238521679277], [2.897892017175024], [2.899772132012215], [2.900983424460108]] [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" 1.1349999627778113 "source-unit" "eV" "source-std-uncert-value" 1.4087419913266887e-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" 3.619999974966049 "source-unit" "angstrom" } "host-b" { "source-value" 3.619999974966049 "source-unit" "angstrom" } "host-c" { "source-value" 3.619999974966049 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.5400000000585172 "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" 3.619999974966049 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.619999974966049 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.619999974966049 "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" [ "Cu" ] } } { "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" 1.1019437198254856 "source-unit" "eV" "source-std-uncert-value" 1.9773482671612526e-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" 3.619999974966049 "source-unit" "angstrom" } "host-b" { "source-value" 3.619999974966049 "source-unit" "angstrom" } "host-c" { "source-value" 3.619999974966049 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.5400000000585172 "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" 3.619999974966049 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.619999974966049 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.619999974966049 "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" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.9043477668027977 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007492013720951679 } "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" 3.619999974966049 "source-unit" "angstrom" } "host-b" { "source-value" 3.619999974966049 "source-unit" "angstrom" } "host-c" { "source-value" 3.619999974966049 "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" [ "Cu" ] } } ]