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: Al fcc IMD_EAM_Schopf_AlNiCo_B__MO_128037485276_002 [4.07371810079] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.2948724 0. 0. ] [ 0. 16.2948724 0. ] [ 0. 0. 16.2948724]] Unrelaxed Cell Vector: [16.29487240316, 0.0, 16.29487240316, 0.0, 0.0, 16.29487240316] Unrelaxed Cell Energy: -785.162143472 Energy of Unrelaxed Cell With Vacancy: -785.162143472 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:14:37 -781.129330 0.3118 FIRE: 1 22:14:37 -781.141423 0.2962 FIRE: 2 22:14:37 -781.163035 0.2659 FIRE: 3 22:14:37 -781.189633 0.2224 FIRE: 4 22:14:37 -781.215808 0.1680 FIRE: 5 22:14:37 -781.236583 0.1057 FIRE: 6 22:14:37 -781.248708 0.0477 FIRE: 7 22:14:37 -781.251935 0.0525 FIRE: 8 22:14:37 -781.252170 0.0519 FIRE: 9 22:14:37 -781.252627 0.0507 FIRE: 10 22:14:37 -781.253279 0.0489 FIRE: 11 22:14:37 -781.254090 0.0465 FIRE: 12 22:14:37 -781.255014 0.0436 FIRE: 13 22:14:37 -781.256000 0.0402 FIRE: 14 22:14:37 -781.256999 0.0364 FIRE: 15 22:14:37 -781.258057 0.0318 FIRE: 16 22:14:37 -781.259108 0.0263 FIRE: 17 22:14:37 -781.260062 0.0200 FIRE: 18 22:14:37 -781.260835 0.0157 FIRE: 19 22:14:37 -781.261389 0.0205 FIRE: 20 22:14:37 -781.261766 0.0236 FIRE: 21 22:14:37 -781.262067 0.0241 FIRE: 22 22:14:37 -781.262387 0.0213 FIRE: 23 22:14:37 -781.262734 0.0149 FIRE: 24 22:14:37 -781.262984 0.0113 FIRE: 25 22:14:37 -781.262941 0.0090 FIRE: 26 22:14:37 -781.262970 0.0089 FIRE: 27 22:14:37 -781.263026 0.0087 FIRE: 28 22:14:37 -781.263104 0.0084 FIRE: 29 22:14:37 -781.263198 0.0080 FIRE: 30 22:14:37 -781.263303 0.0076 FIRE: 31 22:14:37 -781.263411 0.0070 FIRE: 32 22:14:37 -781.263516 0.0063 FIRE: 33 22:14:37 -781.263621 0.0054 FIRE: 34 22:14:37 -781.263717 0.0042 FIRE: 35 22:14:37 -781.263794 0.0028 FIRE: 36 22:14:37 -781.263840 0.0017 FIRE: 37 22:14:37 -781.263846 0.0017 FIRE: 38 22:14:37 -781.263847 0.0017 FIRE: 39 22:14:37 -781.263848 0.0016 FIRE: 40 22:14:37 -781.263850 0.0015 FIRE: 41 22:14:37 -781.263853 0.0014 FIRE: 42 22:14:37 -781.263855 0.0013 FIRE: 43 22:14:37 -781.263858 0.0012 FIRE: 44 22:14:37 -781.263861 0.0010 FIRE: 45 22:14:37 -781.263863 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.830201 Iterations: 277 Function evaluations: 526 Current VFE: 0.830201422636 Energy of Supercell: -785.162143472 Unrelaxed Cell Volume: 4326.66123194 Current Relaxed Cell Volume: 4321.1672442 Current Relaxation Volume: 5.49398774088 Current Cell: [[1.62879711e+01 0.00000000e+00 0.00000000e+00] [1.67122593e-05 1.62879729e+01 0.00000000e+00] [4.06865679e-05 7.47856513e-05 1.62879732e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:14:51 -781.264902 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.830201 Iterations: 274 Function evaluations: 510 Step Time Energy fmax FIRE: 0 22:15:04 -781.264902 0.0007 FIRE: 1 22:15:04 -781.264903 0.0007 FIRE: 2 22:15:04 -781.264904 0.0006 FIRE: 3 22:15:04 -781.264904 0.0006 FIRE: 4 22:15:04 -781.264905 0.0005 FIRE: 5 22:15:04 -781.264906 0.0003 FIRE: 6 22:15:04 -781.264907 0.0002 FIRE: 7 22:15:04 -781.264907 0.0002 FIRE: 8 22:15:04 -781.264908 0.0002 FIRE: 9 22:15:04 -781.264908 0.0002 FIRE: 10 22:15:04 -781.264908 0.0002 FIRE: 11 22:15:04 -781.264908 0.0002 FIRE: 12 22:15:04 -781.264908 0.0002 FIRE: 13 22:15:04 -781.264908 0.0002 FIRE: 14 22:15:04 -781.264908 0.0001 FIRE: 15 22:15:04 -781.264908 0.0001 FIRE: 16 22:15:04 -781.264908 0.0001 FIRE: 17 22:15:04 -781.264908 0.0001 FIRE: 18 22:15:04 -781.264908 0.0001 FIRE: 19 22:15:04 -781.264908 0.0000 Optimization terminated successfully. Current function value: 0.830196 Iterations: 324 Function evaluations: 635 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.830196075824 Vacancy Formation Energy (unrelaxed): 0.96577405838 Unrelaxed Cell Volume: 4326.66123194 Relaxed Cell Volume: 4321.1672442 Relaxation Volume: 5.49398774088 Relaxed Cell Vector: [16.28797251003746, -7.043193179154291e-08, 16.28797184427822, 5.282921110664218e-07, 8.576609752111139e-07, 16.28797228605866] Unrelaxed Cell Vector: [16.29487240316, 0.0, 16.29487240316, 0.0, 0.0, 16.29487240316] Relaxed Cell: [[ 1.62879725e+01 0.00000000e+00 0.00000000e+00] [-7.04319318e-08 1.62879718e+01 0.00000000e+00] [ 5.28292111e-07 8.57660975e-07 1.62879723e+01]] Unrelaxed Cell: [[16.2948724 0. 0. ] [ 0. 16.2948724 0. ] [ 0. 0. 16.2948724]] Supercell Size: 5 Unrelaxed Cell: [[20.3685905 0. 0. ] [ 0. 20.3685905 0. ] [ 0. 0. 20.3685905]] Unrelaxed Cell Vector: [20.36859050395, 0.0, 20.36859050395, 0.0, 0.0, 20.36859050395] Unrelaxed Cell Energy: -1533.51981147 Energy of Unrelaxed Cell With Vacancy: -1533.51981147 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:15:20 -1529.486998 0.3118 FIRE: 1 22:15:20 -1529.499091 0.2962 FIRE: 2 22:15:20 -1529.520703 0.2659 FIRE: 3 22:15:20 -1529.547301 0.2224 FIRE: 4 22:15:20 -1529.573477 0.1680 FIRE: 5 22:15:20 -1529.594252 0.1057 FIRE: 6 22:15:20 -1529.606381 0.0477 FIRE: 7 22:15:20 -1529.609614 0.0526 FIRE: 8 22:15:20 -1529.609849 0.0519 FIRE: 9 22:15:20 -1529.610306 0.0507 FIRE: 10 22:15:20 -1529.610959 0.0489 FIRE: 11 22:15:20 -1529.611770 0.0465 FIRE: 12 22:15:20 -1529.612693 0.0436 FIRE: 13 22:15:20 -1529.613680 0.0402 FIRE: 14 22:15:20 -1529.614677 0.0363 FIRE: 15 22:15:20 -1529.615733 0.0317 FIRE: 16 22:15:20 -1529.616780 0.0262 FIRE: 17 22:15:20 -1529.617728 0.0199 FIRE: 18 22:15:20 -1529.618492 0.0157 FIRE: 19 22:15:20 -1529.619035 0.0205 FIRE: 20 22:15:20 -1529.619403 0.0236 FIRE: 21 22:15:20 -1529.619702 0.0240 FIRE: 22 22:15:20 -1529.620038 0.0212 FIRE: 23 22:15:20 -1529.620429 0.0149 FIRE: 24 22:15:20 -1529.620759 0.0116 FIRE: 25 22:15:20 -1529.620825 0.0091 FIRE: 26 22:15:20 -1529.620854 0.0090 FIRE: 27 22:15:21 -1529.620910 0.0088 FIRE: 28 22:15:21 -1529.620989 0.0084 FIRE: 29 22:15:21 -1529.621084 0.0080 FIRE: 30 22:15:21 -1529.621190 0.0074 FIRE: 31 22:15:21 -1529.621299 0.0067 FIRE: 32 22:15:21 -1529.621404 0.0059 FIRE: 33 22:15:21 -1529.621510 0.0049 FIRE: 34 22:15:21 -1529.621608 0.0036 FIRE: 35 22:15:21 -1529.621688 0.0022 FIRE: 36 22:15:21 -1529.621743 0.0018 FIRE: 37 22:15:21 -1529.621767 0.0016 FIRE: 38 22:15:21 -1529.621768 0.0016 FIRE: 39 22:15:21 -1529.621771 0.0015 FIRE: 40 22:15:21 -1529.621774 0.0015 FIRE: 41 22:15:21 -1529.621779 0.0014 FIRE: 42 22:15:21 -1529.621784 0.0013 FIRE: 43 22:15:21 -1529.621790 0.0013 FIRE: 44 22:15:21 -1529.621796 0.0012 FIRE: 45 22:15:21 -1529.621802 0.0011 FIRE: 46 22:15:21 -1529.621809 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.830433 Iterations: 364 Function evaluations: 675 Current VFE: 0.8304331626 Energy of Supercell: -1533.51981147 Unrelaxed Cell Volume: 8450.51021864 Current Relaxed Cell Volume: 8445.02262859 Current Relaxation Volume: 5.48759005202 Current Cell: [[2.03641797e+01 0.00000000e+00 0.00000000e+00] [3.63525468e-05 2.03641815e+01 0.00000000e+00] [4.79287330e-05 5.73246785e-05 2.03641805e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:15:55 -1529.622339 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.830433 Iterations: 244 Function evaluations: 480 Step Time Energy fmax FIRE: 0 22:16:21 -1529.622339 0.0009 FIRE: 1 22:16:21 -1529.622340 0.0009 FIRE: 2 22:16:21 -1529.622342 0.0009 FIRE: 3 22:16:21 -1529.622345 0.0008 FIRE: 4 22:16:21 -1529.622349 0.0007 FIRE: 5 22:16:21 -1529.622353 0.0006 FIRE: 6 22:16:21 -1529.622357 0.0006 FIRE: 7 22:16:21 -1529.622362 0.0005 FIRE: 8 22:16:21 -1529.622367 0.0004 FIRE: 9 22:16:21 -1529.622372 0.0004 FIRE: 10 22:16:21 -1529.622377 0.0004 FIRE: 11 22:16:21 -1529.622382 0.0003 FIRE: 12 22:16:22 -1529.622386 0.0003 FIRE: 13 22:16:22 -1529.622389 0.0002 FIRE: 14 22:16:22 -1529.622390 0.0002 FIRE: 15 22:16:22 -1529.622390 0.0002 FIRE: 16 22:16:22 -1529.622390 0.0002 FIRE: 17 22:16:22 -1529.622390 0.0002 FIRE: 18 22:16:22 -1529.622390 0.0002 FIRE: 19 22:16:22 -1529.622390 0.0002 Optimization terminated successfully. Current function value: 0.830382 Iterations: 268 Function evaluations: 563 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.830381505958 Vacancy Formation Energy (unrelaxed): 0.965774058377 Unrelaxed Cell Volume: 8450.51021864 Relaxed Cell Volume: 8445.02262859 Relaxation Volume: 5.48759005202 Relaxed Cell Vector: [20.364178324708284, 4.552234103095398e-07, 20.364180065666257, -2.462726241186711e-07, -5.939821475882234e-07, 20.364178017066017] Unrelaxed Cell Vector: [20.36859050395, 0.0, 20.36859050395, 0.0, 0.0, 20.36859050395] Relaxed Cell: [[ 2.03641783e+01 0.00000000e+00 0.00000000e+00] [ 4.55223410e-07 2.03641801e+01 0.00000000e+00] [-2.46272624e-07 -5.93982148e-07 2.03641780e+01]] Unrelaxed Cell: [[20.3685905 0. 0. ] [ 0. 20.3685905 0. ] [ 0. 0. 20.3685905]] Supercell Size: 6 Unrelaxed Cell: [[24.4423086 0. 0. ] [ 0. 24.4423086 0. ] [ 0. 0. 24.4423086]] Unrelaxed Cell Vector: [24.44230860474, 0.0, 24.44230860474, 0.0, 0.0, 24.44230860474] Unrelaxed Cell Energy: -2649.92223422 Energy of Unrelaxed Cell With Vacancy: -2649.92223422 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:53 -2645.889421 0.3118 FIRE: 1 22:16:53 -2645.901514 0.2962 FIRE: 2 22:16:53 -2645.923126 0.2659 FIRE: 3 22:16:53 -2645.949724 0.2224 FIRE: 4 22:16:53 -2645.975900 0.1680 FIRE: 5 22:16:53 -2645.996675 0.1057 FIRE: 6 22:16:53 -2646.008804 0.0477 FIRE: 7 22:16:53 -2646.012036 0.0526 FIRE: 8 22:16:53 -2646.012272 0.0519 FIRE: 9 22:16:53 -2646.012729 0.0507 FIRE: 10 22:16:53 -2646.013382 0.0489 FIRE: 11 22:16:53 -2646.014193 0.0465 FIRE: 12 22:16:53 -2646.015116 0.0436 FIRE: 13 22:16:53 -2646.016102 0.0402 FIRE: 14 22:16:54 -2646.017100 0.0363 FIRE: 15 22:16:54 -2646.018157 0.0317 FIRE: 16 22:16:54 -2646.019204 0.0262 FIRE: 17 22:16:54 -2646.020152 0.0199 FIRE: 18 22:16:54 -2646.020917 0.0157 FIRE: 19 22:16:54 -2646.021461 0.0205 FIRE: 20 22:16:54 -2646.021828 0.0236 FIRE: 21 22:16:54 -2646.022125 0.0240 FIRE: 22 22:16:54 -2646.022455 0.0212 FIRE: 23 22:16:54 -2646.022836 0.0149 FIRE: 24 22:16:54 -2646.023153 0.0116 FIRE: 25 22:16:54 -2646.023213 0.0092 FIRE: 26 22:16:54 -2646.023244 0.0090 FIRE: 27 22:16:54 -2646.023303 0.0088 FIRE: 28 22:16:54 -2646.023387 0.0085 FIRE: 29 22:16:54 -2646.023488 0.0080 FIRE: 30 22:16:54 -2646.023601 0.0075 FIRE: 31 22:16:54 -2646.023719 0.0068 FIRE: 32 22:16:54 -2646.023834 0.0060 FIRE: 33 22:16:54 -2646.023951 0.0050 FIRE: 34 22:16:55 -2646.024061 0.0037 FIRE: 35 22:16:55 -2646.024153 0.0023 FIRE: 36 22:16:55 -2646.024218 0.0017 FIRE: 37 22:16:55 -2646.024248 0.0015 FIRE: 38 22:16:55 -2646.024244 0.0032 FIRE: 39 22:16:55 -2646.024246 0.0032 FIRE: 40 22:16:55 -2646.024250 0.0031 FIRE: 41 22:16:55 -2646.024256 0.0030 FIRE: 42 22:16:55 -2646.024264 0.0028 FIRE: 43 22:16:55 -2646.024273 0.0026 FIRE: 44 22:16:55 -2646.024283 0.0024 FIRE: 45 22:16:55 -2646.024293 0.0022 FIRE: 46 22:16:55 -2646.024304 0.0019 FIRE: 47 22:16:55 -2646.024316 0.0015 FIRE: 48 22:16:55 -2646.024328 0.0011 FIRE: 49 22:16:55 -2646.024339 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.830550 Iterations: 367 Function evaluations: 662 Current VFE: 0.830549963392 Energy of Supercell: -2649.92223422 Unrelaxed Cell Volume: 14602.4816578 Current Relaxed Cell Volume: 14596.9968465 Current Relaxation Volume: 5.48481126147 Current Cell: [[2.44392478e+01 0.00000000e+00 0.00000000e+00] [2.97327639e-05 2.44392467e+01 0.00000000e+00] [1.23209297e-05 1.87778068e-05 2.44392495e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:54 -2646.024645 0.0011 FIRE: 1 22:17:54 -2646.024646 0.0010 FIRE: 2 22:17:54 -2646.024647 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.830547 Iterations: 177 Function evaluations: 375 Current VFE: 0.830547165968 Energy of Supercell: -2649.92223422 Unrelaxed Cell Volume: 14602.4816578 Current Relaxed Cell Volume: 14596.9983248 Current Relaxation Volume: 5.48333301361 Current Cell: [[2.44392491e+01 0.00000000e+00 0.00000000e+00] [5.43023805e-06 2.44392484e+01 0.00000000e+00] [1.88471218e-05 1.88012260e-05 2.44392490e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:18:26 -2646.024647 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.830547 Iterations: 144 Function evaluations: 312 Step Time Energy fmax FIRE: 0 22:18:51 -2646.024647 0.0010 FIRE: 1 22:18:51 -2646.024648 0.0009 FIRE: 2 22:18:51 -2646.024650 0.0009 FIRE: 3 22:18:51 -2646.024653 0.0008 FIRE: 4 22:18:51 -2646.024656 0.0007 FIRE: 5 22:18:51 -2646.024659 0.0005 FIRE: 6 22:18:51 -2646.024664 0.0005 FIRE: 7 22:18:51 -2646.024668 0.0004 FIRE: 8 22:18:52 -2646.024673 0.0004 FIRE: 9 22:18:52 -2646.024680 0.0004 FIRE: 10 22:18:52 -2646.024686 0.0003 FIRE: 11 22:18:52 -2646.024694 0.0003 FIRE: 12 22:18:52 -2646.024701 0.0003 FIRE: 13 22:18:52 -2646.024708 0.0002 FIRE: 14 22:18:52 -2646.024715 0.0002 FIRE: 15 22:18:52 -2646.024719 0.0001 FIRE: 16 22:18:52 -2646.024719 0.0001 FIRE: 17 22:18:52 -2646.024719 0.0001 FIRE: 18 22:18:52 -2646.024719 0.0001 FIRE: 19 22:18:52 -2646.024719 0.0001 Optimization terminated successfully. Current function value: 0.830476 Iterations: 245 Function evaluations: 526 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.830475562781 Vacancy Formation Energy (unrelaxed): 0.965774058379 Unrelaxed Cell Volume: 14602.4816578 Relaxed Cell Volume: 14596.9983248 Relaxation Volume: 5.48333301361 Relaxed Cell Vector: [24.439250334316156, 9.557463396102332e-06, 24.439246216230863, 8.83384079985617e-06, 2.069865685260913e-06, 24.43924788126518] Unrelaxed Cell Vector: [24.44230860474, 0.0, 24.44230860474, 0.0, 0.0, 24.44230860474] Relaxed Cell: [[2.44392503e+01 0.00000000e+00 0.00000000e+00] [9.55746340e-06 2.44392462e+01 0.00000000e+00] [8.83384080e-06 2.06986569e-06 2.44392479e+01]] Unrelaxed Cell: [[24.4423086 0. 0. ] [ 0. 24.4423086 0. ] [ 0. 0. 24.4423086]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.9657740583799068, 0.965774058377292, 0.9657740583788836] Formation Energy By Size: [0.8301960758240057, 0.8303815059578028, 0.8304755627805207] Relaxation Volume By Size: [5.493987740877856, 5.487590052023734, 5.483333013611627] [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: [0.96577406 0.96577406] Fitting Results: (array([9.65774058e-01, 3.42908190e-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: [0.83019608 0.83038151] Fitting Results: (array([ 0.83057606, -0.02431871]), 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: [5.49398774 5.48759005] Fitting Results: (array([5.48087772, 0.83904116]), 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: [0.96577406 0.96577406] Fitting Results: (array([ 9.65774058e-01, -4.72233775e-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: [0.83038151 0.83047556] Fitting Results: (array([ 0.83060476, -0.02790697]), 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: [5.48759005 5.48333301] Fitting Results: (array([5.47748543, 1.26307733]), 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: [0.96577406 0.96577406 0.96577406] Fitting Results: (array([9.65774058e-01, 1.35624480e-10]), array([2.3048974e-24]), 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: [0.83019608 0.83038151 0.83047556] Fitting Results: (array([ 0.83058868, -0.02523119]), array([4.46622648e-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: [5.49398774 5.48759005 5.48333301] Fitting Results: (array([5.47938576, 0.94687268]), array([6.23703155e-07]), 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: [0.96577406 0.96577406 0.96577406] Fitting Results: (array([ 9.65774058e-01, -4.00760967e-09, 1.43838534e-08]), 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: [0.83019608 0.83038151 0.83047556] Fitting Results: (array([ 0.83062795, -0.04346948, 0.06331693]), 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: [5.49398774 5.48759005 5.48333301] Fitting Results: (array([ 5.47474464, 3.10214747, -7.48235691]), 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: [0.96577406 0.96577406 0.96577406] Fitting Results: (array([ 9.65774058e-01, -2.05119691e-09, 2.78040777e-08]), 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: [0.83019608 0.83038151 0.83047556] Fitting Results: (array([ 0.8306212 , -0.03485746, 0.12239201]), 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: [5.49398774 5.48759005 5.48333301] Fitting Results: (array([ 5.47554285, 2.08443838, -14.46344221]), 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: [0.96577406 0.96577406 0.96577406] Fitting Results: (array([ 9.65774058e-01, -1.40854941e-09, 7.41361228e-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: [0.83019608 0.83038151 0.83047556] Fitting Results: (array([ 0.83061685, -0.03202856, 0.3263431 ]), 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: [5.49398774 5.48759005 5.48333301] Fitting Results: (array([ 5.4760571 , 1.75013867, -38.56497376]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([0.9657740583745481, 0.9657740583810699]) list([0.9657740583774167]) list([0.9657740583863392]) list([0.9657740583848048]) list([0.9657740583838155])] Formation Energy Fits By Size: [list([0.8305760556063763, 0.8306047617128257]) list([0.8305886808681906]) list([0.8306279547259832]) list([0.8306212002000694]) list([0.830616848494488])] Relaxation Volume Fits By Size: [list([5.480877722734159, 5.477485433375219]) list([5.479385756508048]) list([5.474744643297133]) list([5.475542846509549]) list([5.4760571010135575])] [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" 0.9657740583810699 "source-unit" "eV" "source-std-uncert-value" 7.160318727983414e-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" 4.07371810079 "source-unit" "angstrom" } "host-b" { "source-value" 4.07371810079 "source-unit" "angstrom" } "host-c" { "source-value" 4.07371810079 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.067039622938944 "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" 4.07371810079 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.07371810079 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.07371810079 "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" [ "Al" ] } } { "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" 0.8306047617128257 "source-unit" "eV" "source-std-uncert-value" 7.526574445225874e-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" 4.07371810079 "source-unit" "angstrom" } "host-b" { "source-value" 4.07371810079 "source-unit" "angstrom" } "host-c" { "source-value" 4.07371810079 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.067039622938944 "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" 4.07371810079 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.07371810079 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.07371810079 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.477485433375219 "source-unit" "angstrom^3" "source-std-uncert-value" 0.002984369125345396 } "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" 4.07371810079 "source-unit" "angstrom" } "host-b" { "source-value" 4.07371810079 "source-unit" "angstrom" } "host-c" { "source-value" 4.07371810079 "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" [ "Al" ] } } ]