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: Pd fcc EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 [3.878740459680557] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.51496184 0. 0. ] [ 0. 15.51496184 0. ] [ 0. 0. 15.51496184]] Unrelaxed Cell Vector: [15.514961838722227, 0.0, 15.514961838722227, 0.0, 0.0, 15.514961838722227] Unrelaxed Cell Energy: -998.4691008856756 Energy of Unrelaxed Cell With Vacancy: -998.4691008856756 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:29 -993.627253* 0.0666 FIRE: 1 13:53:29 -993.628078* 0.0633 FIRE: 2 13:53:29 -993.629569* 0.0570 FIRE: 3 13:53:29 -993.631445* 0.0478 FIRE: 4 13:53:29 -993.633366* 0.0362 FIRE: 5 13:53:29 -993.635014* 0.0229 FIRE: 6 13:53:29 -993.636162* 0.0108 FIRE: 7 13:53:29 -993.636741* 0.0106 FIRE: 8 13:53:29 -993.636838* 0.0166 FIRE: 9 13:53:29 -993.636862* 0.0163 FIRE: 10 13:53:29 -993.636908* 0.0156 FIRE: 11 13:53:29 -993.636973* 0.0145 FIRE: 12 13:53:29 -993.637051* 0.0132 FIRE: 13 13:53:29 -993.637136* 0.0115 FIRE: 14 13:53:29 -993.637222* 0.0096 FIRE: 15 13:53:29 -993.637302* 0.0075 FIRE: 16 13:53:29 -993.637377* 0.0050 FIRE: 17 13:53:29 -993.637436* 0.0024 FIRE: 18 13:53:29 -993.637469* 0.0018 FIRE: 19 13:53:29 -993.637470* 0.0039 FIRE: 20 13:53:29 -993.637471* 0.0039 FIRE: 21 13:53:29 -993.637472* 0.0038 FIRE: 22 13:53:29 -993.637474* 0.0037 FIRE: 23 13:53:29 -993.637476* 0.0035 FIRE: 24 13:53:29 -993.637479* 0.0033 FIRE: 25 13:53:29 -993.637482* 0.0031 FIRE: 26 13:53:29 -993.637485* 0.0028 FIRE: 27 13:53:29 -993.637488* 0.0025 FIRE: 28 13:53:29 -993.637492* 0.0021 FIRE: 29 13:53:29 -993.637495* 0.0016 FIRE: 30 13:53:29 -993.637497* 0.0011 FIRE: 31 13:53:29 -993.637499* 0.0008 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.930214 Iterations: 469 Function evaluations: 803 Current VFE: 0.9302144628079532 Energy of Supercell: -998.4691008856756 Unrelaxed Cell Volume: 3734.669157941087 Current Relaxed Cell Volume: 3731.930924094067 Current Relaxation Volume: 2.738233847020183 Current Cell: [[ 1.55111689e+01 0.00000000e+00 0.00000000e+00] [-1.77168550e-08 1.55111689e+01 0.00000000e+00] [-2.63554343e-07 -2.51939580e-07 1.55111695e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:32 -993.638616* 0.0024 FIRE: 1 13:53:32 -993.638617* 0.0022 FIRE: 2 13:53:32 -993.638619* 0.0019 FIRE: 3 13:53:32 -993.638621* 0.0015 FIRE: 4 13:53:32 -993.638622* 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.930208 Iterations: 144 Function evaluations: 322 Current VFE: 0.9302084850498886 Energy of Supercell: -998.4691008856756 Unrelaxed Cell Volume: 3734.669157941087 Current Relaxed Cell Volume: 3731.924919688934 Current Relaxation Volume: 2.7442382521530817 Current Cell: [[ 1.55111608e+01 0.00000000e+00 0.00000000e+00] [-1.77088461e-08 1.55111607e+01 0.00000000e+00] [-2.65565009e-07 -2.57641546e-07 1.55111608e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:34 -993.638622* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.930208 Iterations: 123 Function evaluations: 290 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:35 -993.638622* 0.0010 FIRE: 1 13:53:35 -993.638623* 0.0009 FIRE: 2 13:53:35 -993.638623* 0.0008 FIRE: 3 13:53:35 -993.638624* 0.0007 FIRE: 4 13:53:35 -993.638625* 0.0006 FIRE: 5 13:53:35 -993.638625* 0.0004 FIRE: 6 13:53:35 -993.638626* 0.0003 FIRE: 7 13:53:35 -993.638626* 0.0002 FIRE: 8 13:53:35 -993.638627* 0.0001 FIRE: 9 13:53:35 -993.638627* 0.0002 FIRE: 10 13:53:35 -993.638627* 0.0002 FIRE: 11 13:53:35 -993.638627* 0.0002 FIRE: 12 13:53:35 -993.638627* 0.0002 FIRE: 13 13:53:35 -993.638627* 0.0002 FIRE: 14 13:53:35 -993.638627* 0.0002 FIRE: 15 13:53:35 -993.638627* 0.0001 FIRE: 16 13:53:35 -993.638627* 0.0001 FIRE: 17 13:53:35 -993.638627* 0.0001 FIRE: 18 13:53:35 -993.638627* 0.0000 FIRE: 19 13:53:35 -993.638627* 0.0000 FIRE: 20 13:53:35 -993.638627* 0.0000 Optimization terminated successfully. Current function value: 0.930204 Iterations: 171 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.9302041840974198 Vacancy Formation Energy (unrelaxed): 0.9415783812374912 Unrelaxed Cell Volume: 3734.669157941087 Relaxed Cell Volume: 3731.924919688934 Relaxation Volume: 2.7442382521530817 Relaxed Cell Vector: [15.51115209076308, -1.796906364921548e-08, 15.511152499531203, -2.635432651415751e-07, -2.627778836657359e-07, 15.511151947777392] Unrelaxed Cell Vector: [15.514961838722227, 0.0, 15.514961838722227, 0.0, 0.0, 15.514961838722227] Relaxed Cell: [[ 1.55111521e+01 0.00000000e+00 0.00000000e+00] [-1.79690636e-08 1.55111525e+01 0.00000000e+00] [-2.63543265e-07 -2.62777884e-07 1.55111519e+01]] Unrelaxed Cell: [[15.51496184 0. 0. ] [ 0. 15.51496184 0. ] [ 0. 0. 15.51496184]] Supercell Size: 5 Unrelaxed Cell: [[19.3937023 0. 0. ] [ 0. 19.3937023 0. ] [ 0. 0. 19.3937023]] Unrelaxed Cell Vector: [19.393702298402783, 0.0, 19.393702298402783, 0.0, 0.0, 19.393702298402783] Unrelaxed Cell Energy: -1950.1349626673343 Energy of Unrelaxed Cell With Vacancy: -1950.1349626673343 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:39 -1945.293114* 0.0666 FIRE: 1 13:53:39 -1945.293939* 0.0633 FIRE: 2 13:53:39 -1945.295431* 0.0570 FIRE: 3 13:53:39 -1945.297307* 0.0478 FIRE: 4 13:53:39 -1945.299228* 0.0362 FIRE: 5 13:53:39 -1945.300878* 0.0229 FIRE: 6 13:53:39 -1945.302034* 0.0108 FIRE: 7 13:53:39 -1945.302631* 0.0107 FIRE: 8 13:53:39 -1945.302775* 0.0166 FIRE: 9 13:53:39 -1945.302802* 0.0163 FIRE: 10 13:53:39 -1945.302854* 0.0155 FIRE: 11 13:53:39 -1945.302928* 0.0145 FIRE: 12 13:53:39 -1945.303017* 0.0131 FIRE: 13 13:53:39 -1945.303116* 0.0115 FIRE: 14 13:53:39 -1945.303219* 0.0096 FIRE: 15 13:53:39 -1945.303317* 0.0075 FIRE: 16 13:53:39 -1945.303415* 0.0050 FIRE: 17 13:53:39 -1945.303502* 0.0030 FIRE: 18 13:53:39 -1945.303568* 0.0025 FIRE: 19 13:53:39 -1945.303608* 0.0040 FIRE: 20 13:53:39 -1945.303623* 0.0065 FIRE: 21 13:53:39 -1945.303625* 0.0064 FIRE: 22 13:53:39 -1945.303630* 0.0063 FIRE: 23 13:53:39 -1945.303635* 0.0060 FIRE: 24 13:53:39 -1945.303643* 0.0057 FIRE: 25 13:53:39 -1945.303651* 0.0053 FIRE: 26 13:53:39 -1945.303661* 0.0049 FIRE: 27 13:53:39 -1945.303670* 0.0044 FIRE: 28 13:53:39 -1945.303681* 0.0038 FIRE: 29 13:53:39 -1945.303692* 0.0031 FIRE: 30 13:53:39 -1945.303703* 0.0022 FIRE: 31 13:53:39 -1945.303713* 0.0013 FIRE: 32 13:53:39 -1945.303721* 0.0014 FIRE: 33 13:53:39 -1945.303727* 0.0015 FIRE: 34 13:53:39 -1945.303731* 0.0016 FIRE: 35 13:53:39 -1945.303735* 0.0021 FIRE: 36 13:53:39 -1945.303738* 0.0024 FIRE: 37 13:53:39 -1945.303742* 0.0022 FIRE: 38 13:53:39 -1945.303744* 0.0016 FIRE: 39 13:53:39 -1945.303744* 0.0015 FIRE: 40 13:53:39 -1945.303745* 0.0015 FIRE: 41 13:53:39 -1945.303745* 0.0014 FIRE: 42 13:53:39 -1945.303746* 0.0012 FIRE: 43 13:53:39 -1945.303747* 0.0010 FIRE: 44 13:53:39 -1945.303748* 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.930367 Iterations: 458 Function evaluations: 806 Current VFE: 0.930367483752434 Energy of Supercell: -1950.1349626673343 Unrelaxed Cell Volume: 7294.275699103691 Current Relaxed Cell Volume: 7291.528366159179 Current Relaxation Volume: 2.7473329445119816 Current Cell: [[ 1.93912673e+01 0.00000000e+00 0.00000000e+00] [-2.62015034e-07 1.93912669e+01 0.00000000e+00] [-1.50464706e-07 -2.24312778e-07 1.93912673e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:51 -1945.304325* 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.930367 Iterations: 124 Function evaluations: 283 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:55 -1945.304325* 0.0004 FIRE: 1 13:53:55 -1945.304325* 0.0004 FIRE: 2 13:53:55 -1945.304326* 0.0003 FIRE: 3 13:53:55 -1945.304326* 0.0002 FIRE: 4 13:53:55 -1945.304326* 0.0002 FIRE: 5 13:53:55 -1945.304326* 0.0001 FIRE: 6 13:53:55 -1945.304326* 0.0002 FIRE: 7 13:53:55 -1945.304326* 0.0002 FIRE: 8 13:53:55 -1945.304326* 0.0001 FIRE: 9 13:53:55 -1945.304326* 0.0001 FIRE: 10 13:53:55 -1945.304326* 0.0001 FIRE: 11 13:53:55 -1945.304327* 0.0001 FIRE: 12 13:53:55 -1945.304327* 0.0001 FIRE: 13 13:53:55 -1945.304327* 0.0001 FIRE: 14 13:53:55 -1945.304327* 0.0001 FIRE: 15 13:53:55 -1945.304327* 0.0001 FIRE: 16 13:53:55 -1945.304327* 0.0001 FIRE: 17 13:53:55 -1945.304327* 0.0000 FIRE: 18 13:53:55 -1945.304327* 0.0000 FIRE: 19 13:53:55 -1945.304327* 0.0000 FIRE: 20 13:53:55 -1945.304327* 0.0000 Optimization terminated successfully. Current function value: 0.930366 Iterations: 149 Function evaluations: 379 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.930366113332866 Vacancy Formation Energy (unrelaxed): 0.9415783812371501 Unrelaxed Cell Volume: 7294.275699103691 Relaxed Cell Volume: 7291.528366159179 Relaxation Volume: 2.7473329445119816 Relaxed Cell Vector: [19.391267260524693, -2.623256510342396e-07, 19.391266944892614, -1.5072554253410552e-07, -2.3451528568484293e-07, 19.391267305331592] Unrelaxed Cell Vector: [19.393702298402783, 0.0, 19.393702298402783, 0.0, 0.0, 19.393702298402783] Relaxed Cell: [[ 1.93912673e+01 0.00000000e+00 0.00000000e+00] [-2.62325651e-07 1.93912669e+01 0.00000000e+00] [-1.50725543e-07 -2.34515286e-07 1.93912673e+01]] Unrelaxed Cell: [[19.3937023 0. 0. ] [ 0. 19.3937023 0. ] [ 0. 0. 19.3937023]] Supercell Size: 6 Unrelaxed Cell: [[23.27244276 0. 0. ] [ 0. 23.27244276 0. ] [ 0. 0. 23.27244276]] Unrelaxed Cell Vector: [23.27244275808334, 0.0, 23.27244275808334, 0.0, 0.0, 23.27244275808334] Unrelaxed Cell Energy: -3369.8332154891546 Energy of Unrelaxed Cell With Vacancy: -3369.8332154891546 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:00 -3364.991367* 0.0666 FIRE: 1 13:54:00 -3364.992192* 0.0633 FIRE: 2 13:54:00 -3364.993683* 0.0570 FIRE: 3 13:54:00 -3364.995559* 0.0478 FIRE: 4 13:54:00 -3364.997481* 0.0362 FIRE: 5 13:54:00 -3364.999131* 0.0229 FIRE: 6 13:54:00 -3365.000287* 0.0108 FIRE: 7 13:54:00 -3365.000885* 0.0107 FIRE: 8 13:54:00 -3365.001031* 0.0166 FIRE: 9 13:54:00 -3365.001059* 0.0163 FIRE: 10 13:54:00 -3365.001112* 0.0155 FIRE: 11 13:54:00 -3365.001186* 0.0145 FIRE: 12 13:54:00 -3365.001277* 0.0131 FIRE: 13 13:54:00 -3365.001379* 0.0115 FIRE: 14 13:54:00 -3365.001484* 0.0096 FIRE: 15 13:54:00 -3365.001586* 0.0075 FIRE: 16 13:54:00 -3365.001688* 0.0050 FIRE: 17 13:54:00 -3365.001782* 0.0030 FIRE: 18 13:54:00 -3365.001859* 0.0026 FIRE: 19 13:54:00 -3365.001912* 0.0039 FIRE: 20 13:54:00 -3365.001946* 0.0065 FIRE: 21 13:54:01 -3365.001970* 0.0083 FIRE: 22 13:54:01 -3365.001998* 0.0089 FIRE: 23 13:54:01 -3365.002037* 0.0083 FIRE: 24 13:54:01 -3365.002083* 0.0061 FIRE: 25 13:54:01 -3365.002117* 0.0027 FIRE: 26 13:54:01 -3365.002117* 0.0021 FIRE: 27 13:54:01 -3365.002120* 0.0020 FIRE: 28 13:54:01 -3365.002125* 0.0018 FIRE: 29 13:54:01 -3365.002132* 0.0014 FIRE: 30 13:54:01 -3365.002139* 0.0012 FIRE: 31 13:54:01 -3365.002146* 0.0010 FIRE: 32 13:54:01 -3365.002153* 0.0008 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.930459 Iterations: 472 Function evaluations: 818 Current VFE: 0.930458518134401 Energy of Supercell: -3369.8332154891546 Unrelaxed Cell Volume: 12604.508408051166 Current Relaxed Cell Volume: 12601.761741869284 Current Relaxation Volume: 2.7466661818816647 Current Cell: [[ 2.32707511e+01 0.00000000e+00 0.00000000e+00] [-1.50773407e-06 2.32707536e+01 0.00000000e+00] [ 8.17200112e-07 -3.82346192e-07 2.32707518e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:23 -3365.002487* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.930459 Iterations: 117 Function evaluations: 288 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:30 -3365.002487* 0.0008 FIRE: 1 13:54:30 -3365.002488* 0.0008 FIRE: 2 13:54:30 -3365.002490* 0.0007 FIRE: 3 13:54:30 -3365.002492* 0.0007 FIRE: 4 13:54:30 -3365.002495* 0.0006 FIRE: 5 13:54:30 -3365.002497* 0.0005 FIRE: 6 13:54:30 -3365.002500* 0.0004 FIRE: 7 13:54:30 -3365.002502* 0.0004 FIRE: 8 13:54:30 -3365.002504* 0.0004 FIRE: 9 13:54:30 -3365.002506* 0.0004 FIRE: 10 13:54:30 -3365.002507* 0.0004 FIRE: 11 13:54:30 -3365.002508* 0.0002 FIRE: 12 13:54:30 -3365.002508* 0.0002 FIRE: 13 13:54:30 -3365.002508* 0.0002 FIRE: 14 13:54:31 -3365.002508* 0.0002 FIRE: 15 13:54:31 -3365.002508* 0.0002 FIRE: 16 13:54:31 -3365.002508* 0.0002 FIRE: 17 13:54:31 -3365.002508* 0.0002 FIRE: 18 13:54:31 -3365.002508* 0.0001 FIRE: 19 13:54:31 -3365.002508* 0.0001 FIRE: 20 13:54:31 -3365.002508* 0.0001 Optimization terminated successfully. Current function value: 0.930437 Iterations: 174 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.9304370787226617 Vacancy Formation Energy (unrelaxed): 0.9415783812387417 Unrelaxed Cell Volume: 12604.508408051166 Relaxed Cell Volume: 12601.761741869284 Relaxation Volume: 2.7466661818816647 Relaxed Cell Vector: [23.270753062094048, -1.546103925380589e-06, 23.270753073657406, 8.271727227260444e-07, -3.904737382380769e-07, 23.270753558764817] Unrelaxed Cell Vector: [23.27244275808334, 0.0, 23.27244275808334, 0.0, 0.0, 23.27244275808334] Relaxed Cell: [[ 2.32707531e+01 0.00000000e+00 0.00000000e+00] [-1.54610393e-06 2.32707531e+01 0.00000000e+00] [ 8.27172723e-07 -3.90473738e-07 2.32707536e+01]] Unrelaxed Cell: [[23.27244276 0. 0. ] [ 0. 23.27244276 0. ] [ 0. 0. 23.27244276]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.9415783812374912, 0.9415783812371501, 0.9415783812387417] Formation Energy By Size: [0.9302041840974198, 0.930366113332866, 0.9304370787226617] Relaxation Volume By Size: [2.7442382521530817, 2.7473329445119816, 2.7466661818816647] [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: [0.94157838 0.94157838] Fitting Results: (array([9.41578381e-01, 4.47038740e-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: [0.93020418 0.93036611] Fitting Results: (array([ 0.93053601, -0.02123662]), 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: [2.74423825 2.74733294] Fitting Results: (array([ 2.75057983, -0.40586129]), 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: [0.94157838 0.94157838] Fitting Results: (array([ 9.41578381e-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: [0.93036611 0.93043708] Fitting Results: (array([ 0.93053456, -0.02105567]), 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: [2.74733294 2.74666618] Fitting Results: (array([2.7457503 , 0.19783067]), 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: [0.94157838 0.94157838 0.94157838] Fitting Results: (array([ 9.41578381e-01, -8.67188182e-11]), array([9.27112862e-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: [0.93020418 0.93036611 0.93043708] Fitting Results: (array([ 0.93053537, -0.0211906 ]), array([1.13584171e-13]), 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: [2.74423825 2.74733294 2.74666618] Fitting Results: (array([ 2.74845575, -0.25234367]), array([1.26416256e-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: [0.94157838 0.94157838 0.94157838] Fitting Results: (array([ 9.41578381e-01, -2.71444423e-09, 9.12253952e-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: [0.93020418 0.93036611 0.93043708] Fitting Results: (array([ 0.93053339, -0.02027085, -0.00319307]), 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: [2.74423825 2.74733294 2.74666618] Fitting Results: (array([ 2.74184829, 2.8160787 , -10.65248452]), 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: [0.94157838 0.94157838 0.94157838] Fitting Results: (array([ 9.41578381e-01, -1.47364650e-09, 1.76339253e-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: [0.93020418 0.93036611 0.93043708] Fitting Results: (array([ 0.93053373, -0.02070515, -0.00617222]), 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: [2.74423825 2.74733294 2.74666618] Fitting Results: (array([ 2.74298468, 1.36718625, -20.59131849]), 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: [0.94157838 0.94157838 0.94157838] Fitting Results: (array([ 9.41578381e-01, -1.06606607e-09, 4.70186735e-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: [0.93020418 0.93036611 0.93043708] Fitting Results: (array([ 0.93053395, -0.02084781, -0.01645747]), 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: [2.74423825 2.74733294 2.74666618] Fitting Results: (array([ 2.74371681, 0.89125032, -54.90419542]), 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: [[0.9415783812367918, 0.9415783812409281], [0.941578381238611], [0.9415783812442702], [0.9415783812432968], [0.9415783812426692]] Formation Energy Fits By Size: [[0.9305360063012026, 0.9305345586536999], [0.9305353696098851], [0.9305333890312142], [0.9305337296616161], [0.9305339491179088]] Relaxation Volume Fits By Size: [[2.750579834855744, 2.745750299147713], [2.748455751854041], [2.741848290165065], [2.7429846763953436], [2.7437168104285403]] [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" 0.9415783812409281 "source-unit" "eV" "source-std-uncert-value" 2.143941173926604e-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" 3.878740459680557 "source-unit" "angstrom" } "host-b" { "source-value" 3.878740459680557 "source-unit" "angstrom" } "host-c" { "source-value" 3.878740459680557 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.900269925334694 "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" 3.878740459680557 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.878740459680557 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.878740459680557 "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" [ "Pd" ] } } { "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" 0.9305345586536999 "source-unit" "eV" "source-std-uncert-value" 2.147129228725988e-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" 3.878740459680557 "source-unit" "angstrom" } "host-b" { "source-value" 3.878740459680557 "source-unit" "angstrom" } "host-c" { "source-value" 3.878740459680557 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.900269925334694 "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" 3.878740459680557 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.878740459680557 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.878740459680557 "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" [ "Pd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.745750299147713 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004251978892005672 } "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" 3.878740459680557 "source-unit" "angstrom" } "host-b" { "source-value" 3.878740459680557 "source-unit" "angstrom" } "host-c" { "source-value" 3.878740459680557 "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" [ "Pd" ] } } ]