Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Ag fcc MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 [4.079999998211861] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.31999999 0. 0. ] [ 0. 16.31999999 0. ] [ 0. 0. 16.31999999]] Unrelaxed Cell Vector: [16.319999992847443, 0.0, 16.319999992847443, 0.0, 0.0, 16.319999992847443] Unrelaxed Cell Energy: -729.6000000000455 Energy of Unrelaxed Cell With Vacancy: -729.6000000000455 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:26 -725.826158* 0.1439 FIRE: 1 18:57:26 -725.829097* 0.1384 FIRE: 2 18:57:26 -725.834503* 0.1276 FIRE: 3 18:57:26 -725.841520* 0.1119 FIRE: 4 18:57:26 -725.849061* 0.0920 FIRE: 5 18:57:26 -725.856012* 0.0687 FIRE: 6 18:57:26 -725.861437* 0.0432 FIRE: 7 18:57:26 -725.864784* 0.0244 FIRE: 8 18:57:26 -725.866089* 0.0235 FIRE: 9 18:57:26 -725.866156* 0.0231 FIRE: 10 18:57:26 -725.866285* 0.0222 FIRE: 11 18:57:26 -725.866469* 0.0210 FIRE: 12 18:57:26 -725.866699* 0.0194 FIRE: 13 18:57:26 -725.866962* 0.0181 FIRE: 14 18:57:26 -725.867244* 0.0165 FIRE: 15 18:57:26 -725.867531* 0.0147 FIRE: 16 18:57:26 -725.867838* 0.0126 FIRE: 17 18:57:26 -725.868146* 0.0101 FIRE: 18 18:57:26 -725.868431* 0.0073 FIRE: 19 18:57:26 -725.868668* 0.0060 FIRE: 20 18:57:26 -725.868842* 0.0082 FIRE: 21 18:57:26 -725.868957* 0.0096 FIRE: 22 18:57:26 -725.869035* 0.0105 FIRE: 23 18:57:26 -725.869097* 0.0105 FIRE: 24 18:57:26 -725.869144* 0.0087 FIRE: 25 18:57:26 -725.869153* 0.0085 FIRE: 26 18:57:26 -725.869171* 0.0081 FIRE: 27 18:57:26 -725.869197* 0.0075 FIRE: 28 18:57:26 -725.869227* 0.0068 FIRE: 29 18:57:26 -725.869259* 0.0059 FIRE: 30 18:57:26 -725.869291* 0.0048 FIRE: 31 18:57:26 -725.869320* 0.0037 FIRE: 32 18:57:26 -725.869345* 0.0023 FIRE: 33 18:57:26 -725.869361* 0.0010 FIRE: 34 18:57:26 -725.869366* 0.0013 FIRE: 35 18:57:26 -725.869366* 0.0013 FIRE: 36 18:57:26 -725.869366* 0.0013 FIRE: 37 18:57:26 -725.869366* 0.0013 FIRE: 38 18:57:26 -725.869367* 0.0012 FIRE: 39 18:57:26 -725.869367* 0.0012 FIRE: 40 18:57:26 -725.869367* 0.0011 FIRE: 41 18:57:26 -725.869368* 0.0010 FIRE: 42 18:57:26 -725.869368* 0.0010 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.878937 Iterations: 398 Function evaluations: 717 Current VFE: 0.878937172756423 Energy of Supercell: -729.6000000000455 Unrelaxed Cell Volume: 4346.707962284912 Current Relaxed Cell Volume: 4341.923222167914 Current Relaxation Volume: 4.784740116998364 Current Cell: [[1.63140093e+01 0.00000000e+00 0.00000000e+00] [2.74815948e-05 1.63140095e+01 0.00000000e+00] [1.44882429e-05 2.21518124e-05 1.63140100e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:35 -725.871063* 0.0010 FIRE: 1 18:57:35 -725.871063* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.878937 Iterations: 237 Function evaluations: 461 Current VFE: 0.8789369741111841 Energy of Supercell: -729.6000000000455 Unrelaxed Cell Volume: 4346.707962284912 Current Relaxed Cell Volume: 4341.923093840091 Current Relaxation Volume: 4.784868444821768 Current Cell: [[ 1.63140101e+01 0.00000000e+00 0.00000000e+00] [ 9.96926429e-07 1.63140087e+01 0.00000000e+00] [-8.80683764e-08 2.17912691e-07 1.63140095e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:42 -725.871063* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.878937 Iterations: 132 Function evaluations: 310 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:52 -725.871063* 0.0010 FIRE: 1 18:57:52 -725.871063* 0.0009 FIRE: 2 18:57:52 -725.871064* 0.0008 FIRE: 3 18:57:52 -725.871064* 0.0007 FIRE: 4 18:57:52 -725.871064* 0.0005 FIRE: 5 18:57:52 -725.871065* 0.0003 FIRE: 6 18:57:52 -725.871065* 0.0001 FIRE: 7 18:57:52 -725.871065* 0.0002 FIRE: 8 18:57:52 -725.871065* 0.0003 FIRE: 9 18:57:52 -725.871065* 0.0003 FIRE: 10 18:57:52 -725.871065* 0.0002 FIRE: 11 18:57:52 -725.871065* 0.0002 FIRE: 12 18:57:52 -725.871065* 0.0002 FIRE: 13 18:57:52 -725.871065* 0.0002 FIRE: 14 18:57:52 -725.871065* 0.0002 FIRE: 15 18:57:52 -725.871065* 0.0001 FIRE: 16 18:57:52 -725.871065* 0.0001 FIRE: 17 18:57:52 -725.871065* 0.0001 FIRE: 18 18:57:52 -725.871065* 0.0001 FIRE: 19 18:57:52 -725.871065* 0.0000 FIRE: 20 18:57:52 -725.871065* 0.0001 Optimization terminated successfully. Current function value: 0.878935 Iterations: 161 Function evaluations: 410 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.8789348018166265 Vacancy Formation Energy (unrelaxed): 0.9238416446469273 Unrelaxed Cell Volume: 4346.707962284912 Relaxed Cell Volume: 4341.923093840091 Relaxation Volume: 4.784868444821768 Relaxed Cell Vector: [16.314005796274913, 1.0136124226126105e-06, 16.314006126497024, -8.769435748278182e-08, 2.2288038646548377e-07, 16.31400595339251] Unrelaxed Cell Vector: [16.319999992847443, 0.0, 16.319999992847443, 0.0, 0.0, 16.319999992847443] Relaxed Cell: [[ 1.63140058e+01 0.00000000e+00 0.00000000e+00] [ 1.01361242e-06 1.63140061e+01 0.00000000e+00] [-8.76943575e-08 2.22880386e-07 1.63140060e+01]] Unrelaxed Cell: [[16.31999999 0. 0. ] [ 0. 16.31999999 0. ] [ 0. 0. 16.31999999]] Supercell Size: 5 Unrelaxed Cell: [[20.39999999 0. 0. ] [ 0. 20.39999999 0. ] [ 0. 0. 20.39999999]] Unrelaxed Cell Vector: [20.399999991059303, 0.0, 20.399999991059303, 0.0, 0.0, 20.399999991059303] Unrelaxed Cell Energy: -1425.0000000000923 Energy of Unrelaxed Cell With Vacancy: -1425.0000000000923 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:05 -1421.226158* 0.1439 FIRE: 1 18:58:05 -1421.229097* 0.1384 FIRE: 2 18:58:05 -1421.234503* 0.1276 FIRE: 3 18:58:05 -1421.241520* 0.1119 FIRE: 4 18:58:05 -1421.249061* 0.0920 FIRE: 5 18:58:05 -1421.256012* 0.0687 FIRE: 6 18:58:05 -1421.261437* 0.0432 FIRE: 7 18:58:05 -1421.264785* 0.0244 FIRE: 8 18:58:05 -1421.266093* 0.0235 FIRE: 9 18:58:05 -1421.266160* 0.0231 FIRE: 10 18:58:05 -1421.266290* 0.0222 FIRE: 11 18:58:05 -1421.266476* 0.0210 FIRE: 12 18:58:05 -1421.266708* 0.0195 FIRE: 13 18:58:06 -1421.266973* 0.0181 FIRE: 14 18:58:06 -1421.267259* 0.0166 FIRE: 15 18:58:06 -1421.267552* 0.0148 FIRE: 16 18:58:06 -1421.267866* 0.0127 FIRE: 17 18:58:06 -1421.268186* 0.0103 FIRE: 18 18:58:06 -1421.268487* 0.0075 FIRE: 19 18:58:06 -1421.268748* 0.0061 FIRE: 20 18:58:06 -1421.268957* 0.0082 FIRE: 21 18:58:06 -1421.269120* 0.0097 FIRE: 22 18:58:06 -1421.269260* 0.0106 FIRE: 23 18:58:06 -1421.269398* 0.0108 FIRE: 24 18:58:06 -1421.269533* 0.0091 FIRE: 25 18:58:06 -1421.269630* 0.0055 FIRE: 26 18:58:06 -1421.269631* 0.0031 FIRE: 27 18:58:06 -1421.269639* 0.0030 FIRE: 28 18:58:06 -1421.269653* 0.0029 FIRE: 29 18:58:06 -1421.269673* 0.0027 FIRE: 30 18:58:06 -1421.269697* 0.0026 FIRE: 31 18:58:06 -1421.269723* 0.0025 FIRE: 32 18:58:06 -1421.269748* 0.0024 FIRE: 33 18:58:06 -1421.269772* 0.0022 FIRE: 34 18:58:06 -1421.269794* 0.0020 FIRE: 35 18:58:06 -1421.269813* 0.0016 FIRE: 36 18:58:06 -1421.269827* 0.0011 FIRE: 37 18:58:07 -1421.269834* 0.0009 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.879296 Iterations: 381 Function evaluations: 682 Current VFE: 0.8792964887777543 Energy of Supercell: -1425.0000000000923 Unrelaxed Cell Volume: 8489.663988837725 Current Relaxed Cell Volume: 8484.88057740513 Current Relaxation Volume: 4.783411432594221 Current Cell: [[2.03961677e+01 0.00000000e+00 0.00000000e+00] [5.41647664e-05 2.03961677e+01 0.00000000e+00] [7.08848921e-05 4.00595955e-05 2.03961683e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:47 -1421.270704* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.879296 Iterations: 269 Function evaluations: 510 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:17 -1421.270704* 0.0009 FIRE: 1 18:59:17 -1421.270704* 0.0008 FIRE: 2 18:59:17 -1421.270706* 0.0007 FIRE: 3 18:59:17 -1421.270707* 0.0006 FIRE: 4 18:59:17 -1421.270708* 0.0004 FIRE: 5 18:59:17 -1421.270709* 0.0004 FIRE: 6 18:59:17 -1421.270710* 0.0003 FIRE: 7 18:59:17 -1421.270710* 0.0003 FIRE: 8 18:59:17 -1421.270710* 0.0003 FIRE: 9 18:59:17 -1421.270710* 0.0003 FIRE: 10 18:59:18 -1421.270710* 0.0003 FIRE: 11 18:59:18 -1421.270710* 0.0003 FIRE: 12 18:59:18 -1421.270710* 0.0003 FIRE: 13 18:59:18 -1421.270711* 0.0003 FIRE: 14 18:59:18 -1421.270711* 0.0002 FIRE: 15 18:59:18 -1421.270711* 0.0002 FIRE: 16 18:59:18 -1421.270711* 0.0002 FIRE: 17 18:59:18 -1421.270711* 0.0001 FIRE: 18 18:59:18 -1421.270711* 0.0001 FIRE: 19 18:59:18 -1421.270711* 0.0001 FIRE: 20 18:59:18 -1421.270711* 0.0001 Optimization terminated successfully. Current function value: 0.879289 Iterations: 335 Function evaluations: 651 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.8792888095290436 Vacancy Formation Energy (unrelaxed): 0.923841644647382 Unrelaxed Cell Volume: 8489.663988837725 Relaxed Cell Volume: 8484.88057740513 Relaxation Volume: 4.783411432594221 Relaxed Cell Vector: [20.396168852512695, -4.151586435829007e-08, 20.39616863905419, -2.2238450936518521e-07, -1.654469121779362e-07, 20.396169377755704] Unrelaxed Cell Vector: [20.399999991059303, 0.0, 20.399999991059303, 0.0, 0.0, 20.399999991059303] Relaxed Cell: [[ 2.03961689e+01 0.00000000e+00 0.00000000e+00] [-4.15158644e-08 2.03961686e+01 0.00000000e+00] [-2.22384509e-07 -1.65446912e-07 2.03961694e+01]] Unrelaxed Cell: [[20.39999999 0. 0. ] [ 0. 20.39999999 0. ] [ 0. 0. 20.39999999]] Supercell Size: 6 Unrelaxed Cell: [[24.47999999 0. 0. ] [ 0. 24.47999999 0. ] [ 0. 0. 24.47999999]] Unrelaxed Cell Vector: [24.479999989271164, 0.0, 24.479999989271164, 0.0, 0.0, 24.479999989271164] Unrelaxed Cell Energy: -2462.4000000002907 Energy of Unrelaxed Cell With Vacancy: -2462.4000000002907 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:45 -2458.626158* 0.1439 FIRE: 1 18:59:45 -2458.629097* 0.1384 FIRE: 2 18:59:45 -2458.634503* 0.1276 FIRE: 3 18:59:45 -2458.641520* 0.1119 FIRE: 4 18:59:45 -2458.649061* 0.0920 FIRE: 5 18:59:45 -2458.656012* 0.0687 FIRE: 6 18:59:45 -2458.661437* 0.0432 FIRE: 7 18:59:45 -2458.664785* 0.0244 FIRE: 8 18:59:45 -2458.666093* 0.0235 FIRE: 9 18:59:45 -2458.666160* 0.0231 FIRE: 10 18:59:45 -2458.666290* 0.0222 FIRE: 11 18:59:45 -2458.666476* 0.0210 FIRE: 12 18:59:46 -2458.666708* 0.0195 FIRE: 13 18:59:46 -2458.666974* 0.0181 FIRE: 14 18:59:46 -2458.667260* 0.0166 FIRE: 15 18:59:46 -2458.667553* 0.0148 FIRE: 16 18:59:46 -2458.667868* 0.0127 FIRE: 17 18:59:46 -2458.668188* 0.0103 FIRE: 18 18:59:46 -2458.668491* 0.0075 FIRE: 19 18:59:46 -2458.668755* 0.0061 FIRE: 20 18:59:46 -2458.668969* 0.0082 FIRE: 21 18:59:46 -2458.669140* 0.0097 FIRE: 22 18:59:46 -2458.669292* 0.0106 FIRE: 23 18:59:46 -2458.669450* 0.0108 FIRE: 24 18:59:46 -2458.669615* 0.0092 FIRE: 25 18:59:46 -2458.669752* 0.0057 FIRE: 26 18:59:46 -2458.669806* 0.0028 FIRE: 27 18:59:46 -2458.669814* 0.0027 FIRE: 28 18:59:46 -2458.669829* 0.0026 FIRE: 29 18:59:47 -2458.669851* 0.0026 FIRE: 30 18:59:47 -2458.669877* 0.0025 FIRE: 31 18:59:47 -2458.669906* 0.0024 FIRE: 32 18:59:47 -2458.669935* 0.0022 FIRE: 33 18:59:47 -2458.669962* 0.0020 FIRE: 34 18:59:47 -2458.669989* 0.0018 FIRE: 35 18:59:47 -2458.670013* 0.0014 FIRE: 36 18:59:47 -2458.670033* 0.0010 Relaxation Completed. Steps: 36 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.879463 Iterations: 432 Function evaluations: 753 Current VFE: 0.8794634755327024 Energy of Supercell: -2462.4000000002907 Unrelaxed Cell Volume: 14670.139372711601 Current Relaxed Cell Volume: 14665.355648806351 Current Relaxation Volume: 4.783723905249644 Current Cell: [[ 2.44773384e+01 0.00000000e+00 0.00000000e+00] [-4.31775288e-07 2.44773397e+01 0.00000000e+00] [-6.22317108e-07 -4.91710020e-07 2.44773384e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:57 -2458.670537* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.879463 Iterations: 118 Function evaluations: 296 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:01:18 -2458.670537* 0.0008 FIRE: 1 19:01:18 -2458.670538* 0.0008 FIRE: 2 19:01:19 -2458.670540* 0.0007 FIRE: 3 19:01:19 -2458.670544* 0.0006 FIRE: 4 19:01:19 -2458.670547* 0.0005 FIRE: 5 19:01:19 -2458.670551* 0.0005 FIRE: 6 19:01:19 -2458.670554* 0.0004 FIRE: 7 19:01:19 -2458.670557* 0.0004 FIRE: 8 19:01:19 -2458.670560* 0.0004 FIRE: 9 19:01:19 -2458.670563* 0.0004 FIRE: 10 19:01:19 -2458.670565* 0.0003 FIRE: 11 19:01:19 -2458.670567* 0.0003 FIRE: 12 19:01:19 -2458.670567* 0.0004 FIRE: 13 19:01:19 -2458.670567* 0.0004 FIRE: 14 19:01:19 -2458.670567* 0.0004 FIRE: 15 19:01:19 -2458.670567* 0.0004 FIRE: 16 19:01:19 -2458.670567* 0.0003 FIRE: 17 19:01:19 -2458.670568* 0.0003 FIRE: 18 19:01:19 -2458.670568* 0.0002 FIRE: 19 19:01:19 -2458.670568* 0.0002 FIRE: 20 19:01:19 -2458.670568* 0.0002 Optimization terminated successfully. Current function value: 0.879432 Iterations: 184 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.8794318390951048 Vacancy Formation Energy (unrelaxed): 0.9238416446482915 Unrelaxed Cell Volume: 14670.139372711601 Relaxed Cell Volume: 14665.355648806351 Relaxation Volume: 4.783723905249644 Relaxed Cell Vector: [24.47734335445068, -4.365252382681121e-07, 24.477343665501472, -6.35393144702828e-07, -4.80712341633769e-07, 24.47734368783168] Unrelaxed Cell Vector: [24.479999989271164, 0.0, 24.479999989271164, 0.0, 0.0, 24.479999989271164] Relaxed Cell: [[ 2.44773434e+01 0.00000000e+00 0.00000000e+00] [-4.36525238e-07 2.44773437e+01 0.00000000e+00] [-6.35393145e-07 -4.80712342e-07 2.44773437e+01]] Unrelaxed Cell: [[24.47999999 0. 0. ] [ 0. 24.47999999 0. ] [ 0. 0. 24.47999999]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.9238416446469273, 0.923841644647382, 0.9238416446482915] Formation Energy By Size: [0.8789348018166265, 0.8792888095290436, 0.8794318390951048] Relaxation Volume By Size: [4.784868444821768, 4.783411432594221, 4.783723905249644] [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: [0.92384164 0.92384164] Fitting Results: (array([ 9.23841645e-01, -5.96326312e-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: [0.8789348 0.87928881] Fitting Results: (array([ 0.87966023, -0.04642724]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [4.78486844 4.78341143] Fitting Results: (array([4.78188276, 0.19108357]), 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: [0.92384164 0.92384164] Fitting Results: (array([ 9.23841645e-01, -2.69867837e-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: [0.87928881 0.87943184] Fitting Results: (array([ 0.87962831, -0.04243734]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.78341143 4.78372391] Fitting Results: (array([ 4.78415313, -0.09271167]), 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: [0.92384164 0.92384164 0.92384164] Fitting Results: (array([ 9.23841645e-01, -1.13082954e-10]), array([1.53303272e-25]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.8789348 0.87928881 0.87943184] Fitting Results: (array([ 0.87964619, -0.04541262]), array([5.52198911e-11]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.78486844 4.78341143 4.78372391] Fitting Results: (array([4.78288129, 0.11891503]), array([2.79371656e-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: [0.92384164 0.92384164 0.92384164] Fitting Results: (array([ 9.23841645e-01, -1.18161952e-09, 3.70958360e-09]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.8789348 0.87928881 0.87943184] Fitting Results: (array([ 0.87960252, -0.02513292, -0.07040398]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [4.78486844 4.78341143 4.78372391] Fitting Results: (array([ 4.78598746, -1.32354853, 5.00772672]), 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: [0.92384164 0.92384164 0.92384164] Fitting Results: (array([ 9.23841645e-01, -6.77062334e-10, 7.17064805e-09]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.8789348 0.87928881 0.87943184] Fitting Results: (array([ 0.87961003, -0.03470888, -0.13609133]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [4.78486844 4.78341143 4.78372391] Fitting Results: (array([ 4.78545324, -0.64242504, 9.67996674]), 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: [0.92384164 0.92384164 0.92384164] Fitting Results: (array([ 9.23841645e-01, -5.11324093e-10, 1.91196432e-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: [0.8789348 0.87928881 0.87943184] Fitting Results: (array([ 0.87961487, -0.03785442, -0.36287065]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [4.78486844 4.78341143 4.78372391] Fitting Results: (array([ 4.78510907, -0.41868784, 25.81043005]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[0.9238416446478585, 0.923841644649541], [0.9238416446485985], [0.9238416446509001], [0.9238416446505043], [0.9238416446502489]] Formation Energy Fits By Size: [[0.8796602274568249, 0.879628308279255], [0.8796461890509402], [0.8796025192748604], [0.8796100298340666], [0.8796148686255406]] Relaxation Volume Fits By Size: [[4.781882764027611, 4.784153125930171], [4.782881294200382], [4.7859874580633655], [4.785453243563301], [4.78510906778388]] [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" 0.923841644649541 "source-unit" "eV" "source-std-uncert-value" 3.163643759762638e-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" 4.079999998211861 "source-unit" "angstrom" } "host-b" { "source-value" 4.079999998211861 "source-unit" "angstrom" } "host-c" { "source-value" 4.079999998211861 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.85000000000021 "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" 4.079999998211861 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.079999998211861 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.079999998211861 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 0.879628308279255 "source-unit" "eV" "source-std-uncert-value" 4.0815890674221925e-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" 4.079999998211861 "source-unit" "angstrom" } "host-b" { "source-value" 4.079999998211861 "source-unit" "angstrom" } "host-c" { "source-value" 4.079999998211861 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.85000000000021 "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" 4.079999998211861 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.079999998211861 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.079999998211861 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.784153125930171 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008696144117869358 } "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" 4.079999998211861 "source-unit" "angstrom" } "host-b" { "source-value" 4.079999998211861 "source-unit" "angstrom" } "host-c" { "source-value" 4.079999998211861 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } } ]