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: Ni fcc EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 [3.520000764727593] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.08000306 0. 0. ] [ 0. 14.08000306 0. ] [ 0. 0. 14.08000306]] Unrelaxed Cell Vector: [14.080003058910371, 0.0, 14.080003058910371, 0.0, 0.0, 14.080003058910371] Unrelaxed Cell Energy: -1139.2000039562065 Energy of Unrelaxed Cell With Vacancy: -1139.2000039562065 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:16 -1133.136054* 0.1112 FIRE: 1 13:58:16 -1133.138021* 0.1012 FIRE: 2 13:58:16 -1133.141263* 0.0822 FIRE: 3 13:58:16 -1133.144661* 0.0556 FIRE: 4 13:58:16 -1133.147124* 0.0240 FIRE: 5 13:58:16 -1133.148103* 0.0194 FIRE: 6 13:58:16 -1133.147928* 0.0333 FIRE: 7 13:58:16 -1133.148015* 0.0321 FIRE: 8 13:58:16 -1133.148179* 0.0299 FIRE: 9 13:58:16 -1133.148399* 0.0266 FIRE: 10 13:58:16 -1133.148648* 0.0225 FIRE: 11 13:58:16 -1133.148897* 0.0179 FIRE: 12 13:58:16 -1133.149118* 0.0130 FIRE: 13 13:58:16 -1133.149289* 0.0078 FIRE: 14 13:58:16 -1133.149406* 0.0052 FIRE: 15 13:58:16 -1133.149451* 0.0067 FIRE: 16 13:58:16 -1133.149453* 0.0067 FIRE: 17 13:58:16 -1133.149458* 0.0065 FIRE: 18 13:58:16 -1133.149465* 0.0063 FIRE: 19 13:58:16 -1133.149473* 0.0061 FIRE: 20 13:58:16 -1133.149483* 0.0057 FIRE: 21 13:58:16 -1133.149495* 0.0054 FIRE: 22 13:58:16 -1133.149507* 0.0049 FIRE: 23 13:58:16 -1133.149521* 0.0044 FIRE: 24 13:58:16 -1133.149538* 0.0041 FIRE: 25 13:58:16 -1133.149555* 0.0037 FIRE: 26 13:58:16 -1133.149573* 0.0034 FIRE: 27 13:58:16 -1133.149591* 0.0029 FIRE: 28 13:58:16 -1133.149609* 0.0024 FIRE: 29 13:58:16 -1133.149626* 0.0027 FIRE: 30 13:58:16 -1133.149643* 0.0028 FIRE: 31 13:58:16 -1133.149660* 0.0026 FIRE: 32 13:58:16 -1133.149676* 0.0021 FIRE: 33 13:58:16 -1133.149687* 0.0011 FIRE: 34 13:58:16 -1133.149690* 0.0006 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.599099 Iterations: 450 Function evaluations: 786 Current VFE: 1.5990986135086587 Energy of Supercell: -1139.2000039562065 Unrelaxed Cell Volume: 2791.3111312543037 Current Relaxed Cell Volume: 2788.8615962967287 Current Relaxation Volume: 2.449534957574997 Current Cell: [[ 1.40758829e+01 0.00000000e+00 0.00000000e+00] [-9.64681509e-07 1.40758850e+01 0.00000000e+00] [ 4.48503809e-08 2.83050219e-06 1.40758817e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:20 -1133.150905* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.599099 Iterations: 128 Function evaluations: 301 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:21 -1133.150905* 0.0010 FIRE: 1 13:58:21 -1133.150906* 0.0009 FIRE: 2 13:58:21 -1133.150906* 0.0007 FIRE: 3 13:58:21 -1133.150907* 0.0004 FIRE: 4 13:58:21 -1133.150907* 0.0002 FIRE: 5 13:58:21 -1133.150907* 0.0003 FIRE: 6 13:58:21 -1133.150907* 0.0005 FIRE: 7 13:58:21 -1133.150907* 0.0005 FIRE: 8 13:58:21 -1133.150907* 0.0004 FIRE: 9 13:58:21 -1133.150907* 0.0004 FIRE: 10 13:58:21 -1133.150907* 0.0003 FIRE: 11 13:58:21 -1133.150907* 0.0003 FIRE: 12 13:58:21 -1133.150907* 0.0002 FIRE: 13 13:58:21 -1133.150907* 0.0001 FIRE: 14 13:58:21 -1133.150907* 0.0001 FIRE: 15 13:58:21 -1133.150907* 0.0001 FIRE: 16 13:58:21 -1133.150907* 0.0001 FIRE: 17 13:58:21 -1133.150907* 0.0001 FIRE: 18 13:58:21 -1133.150907* 0.0001 FIRE: 19 13:58:21 -1133.150907* 0.0001 FIRE: 20 13:58:21 -1133.150907* 0.0001 Optimization terminated successfully. Current function value: 1.599097 Iterations: 178 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5990965090172722 Vacancy Formation Energy (unrelaxed): 1.6139500572974157 Unrelaxed Cell Volume: 2791.3111312543037 Relaxed Cell Volume: 2788.8615962967287 Relaxation Volume: 2.449534957574997 Relaxed Cell Vector: [14.075881418529669, -9.94928040976748e-07, 14.075881505938835, 4.507062702622788e-08, 2.737318141183961e-06, 14.075882108899563] Unrelaxed Cell Vector: [14.080003058910371, 0.0, 14.080003058910371, 0.0, 0.0, 14.080003058910371] Relaxed Cell: [[ 1.40758814e+01 0.00000000e+00 0.00000000e+00] [-9.94928041e-07 1.40758815e+01 0.00000000e+00] [ 4.50706270e-08 2.73731814e-06 1.40758821e+01]] Unrelaxed Cell: [[14.08000306 0. 0. ] [ 0. 14.08000306 0. ] [ 0. 0. 14.08000306]] Supercell Size: 5 Unrelaxed Cell: [[17.60000382 0. 0. ] [ 0. 17.60000382 0. ] [ 0. 0. 17.60000382]] Unrelaxed Cell Vector: [17.600003823637962, 0.0, 17.600003823637962, 0.0, 0.0, 17.600003823637962] Unrelaxed Cell Energy: -2225.0000077275567 Energy of Unrelaxed Cell With Vacancy: -2225.0000077275567 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:23 -2218.936058* 0.1112 FIRE: 1 13:58:23 -2218.938025* 0.1012 FIRE: 2 13:58:23 -2218.941268* 0.0822 FIRE: 3 13:58:23 -2218.944669* 0.0556 FIRE: 4 13:58:23 -2218.947144* 0.0241 FIRE: 5 13:58:23 -2218.948151* 0.0195 FIRE: 6 13:58:23 -2218.948020* 0.0332 FIRE: 7 13:58:23 -2218.948109* 0.0320 FIRE: 8 13:58:23 -2218.948274* 0.0298 FIRE: 9 13:58:23 -2218.948497* 0.0265 FIRE: 10 13:58:23 -2218.948751* 0.0224 FIRE: 11 13:58:23 -2218.949005* 0.0178 FIRE: 12 13:58:23 -2218.949231* 0.0130 FIRE: 13 13:58:23 -2218.949409* 0.0078 FIRE: 14 13:58:23 -2218.949533* 0.0053 FIRE: 15 13:58:23 -2218.949591* 0.0067 FIRE: 16 13:58:23 -2218.949593* 0.0123 FIRE: 17 13:58:23 -2218.949598* 0.0122 FIRE: 18 13:58:23 -2218.949608* 0.0119 FIRE: 19 13:58:23 -2218.949623* 0.0114 FIRE: 20 13:58:23 -2218.949642* 0.0108 FIRE: 21 13:58:23 -2218.949663* 0.0100 FIRE: 22 13:58:23 -2218.949686* 0.0091 FIRE: 23 13:58:23 -2218.949710* 0.0081 FIRE: 24 13:58:23 -2218.949736* 0.0070 FIRE: 25 13:58:23 -2218.949764* 0.0055 FIRE: 26 13:58:23 -2218.949791* 0.0039 FIRE: 27 13:58:23 -2218.949815* 0.0025 FIRE: 28 13:58:23 -2218.949837* 0.0027 FIRE: 29 13:58:23 -2218.949856* 0.0033 FIRE: 30 13:58:23 -2218.949875* 0.0040 FIRE: 31 13:58:23 -2218.949898* 0.0045 FIRE: 32 13:58:23 -2218.949927* 0.0044 FIRE: 33 13:58:23 -2218.949959* 0.0036 FIRE: 34 13:58:23 -2218.949986* 0.0022 FIRE: 35 13:58:23 -2218.949998* 0.0013 FIRE: 36 13:58:23 -2218.949998* 0.0012 FIRE: 37 13:58:23 -2218.949999* 0.0011 FIRE: 38 13:58:23 -2218.950000* 0.0010 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.599385 Iterations: 271 Function evaluations: 532 Current VFE: 1.5993854992061642 Energy of Supercell: -2225.0000077275567 Unrelaxed Cell Volume: 5451.7795532310565 Current Relaxed Cell Volume: 5449.3302561321625 Current Relaxation Volume: 2.4492970988940215 Current Cell: [[1.75973679e+01 0.00000000e+00 0.00000000e+00] [4.16744682e-05 1.75973684e+01 0.00000000e+00] [4.63686338e-05 6.42475215e-05 1.75973669e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:28 -2218.950622* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.599385 Iterations: 213 Function evaluations: 429 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:31 -2218.950622* 0.0010 FIRE: 1 13:58:31 -2218.950623* 0.0008 FIRE: 2 13:58:31 -2218.950624* 0.0005 FIRE: 3 13:58:31 -2218.950625* 0.0003 FIRE: 4 13:58:31 -2218.950626* 0.0003 FIRE: 5 13:58:31 -2218.950626* 0.0005 FIRE: 6 13:58:31 -2218.950626* 0.0004 FIRE: 7 13:58:31 -2218.950626* 0.0004 FIRE: 8 13:58:31 -2218.950626* 0.0004 FIRE: 9 13:58:31 -2218.950626* 0.0003 FIRE: 10 13:58:31 -2218.950626* 0.0002 FIRE: 11 13:58:31 -2218.950626* 0.0002 FIRE: 12 13:58:31 -2218.950626* 0.0001 FIRE: 13 13:58:31 -2218.950627* 0.0001 FIRE: 14 13:58:31 -2218.950627* 0.0002 FIRE: 15 13:58:31 -2218.950627* 0.0002 FIRE: 16 13:58:31 -2218.950627* 0.0002 FIRE: 17 13:58:31 -2218.950627* 0.0002 FIRE: 18 13:58:31 -2218.950627* 0.0001 FIRE: 19 13:58:31 -2218.950627* 0.0001 FIRE: 20 13:58:31 -2218.950627* 0.0001 Optimization terminated successfully. Current function value: 1.599380 Iterations: 281 Function evaluations: 579 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5993804222434846 Vacancy Formation Energy (unrelaxed): 1.6139500573135592 Unrelaxed Cell Volume: 5451.7795532310565 Relaxed Cell Volume: 5449.3302561321625 Relaxation Volume: 2.4492970988940215 Relaxed Cell Vector: [17.597366413789228, 1.9850430938996761e-07, 17.597367722828917, 6.77859557876497e-07, -1.7760662397849693e-07, 17.59736736608137] Unrelaxed Cell Vector: [17.600003823637962, 0.0, 17.600003823637962, 0.0, 0.0, 17.600003823637962] Relaxed Cell: [[ 1.75973664e+01 0.00000000e+00 0.00000000e+00] [ 1.98504309e-07 1.75973677e+01 0.00000000e+00] [ 6.77859558e-07 -1.77606624e-07 1.75973674e+01]] Unrelaxed Cell: [[17.60000382 0. 0. ] [ 0. 17.60000382 0. ] [ 0. 0. 17.60000382]] Supercell Size: 6 Unrelaxed Cell: [[21.12000459 0. 0. ] [ 0. 21.12000459 0. ] [ 0. 0. 21.12000459]] Unrelaxed Cell Vector: [21.120004588365557, 0.0, 21.120004588365557, 0.0, 0.0, 21.120004588365557] Unrelaxed Cell Energy: -3844.8000133551823 Energy of Unrelaxed Cell With Vacancy: -3844.8000133551823 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:36 -3838.736063* 0.1112 FIRE: 1 13:58:36 -3838.738031* 0.1012 FIRE: 2 13:58:36 -3838.741273* 0.0822 FIRE: 3 13:58:36 -3838.744675* 0.0556 FIRE: 4 13:58:36 -3838.747150* 0.0241 FIRE: 5 13:58:36 -3838.748158* 0.0195 FIRE: 6 13:58:36 -3838.748029* 0.0332 FIRE: 7 13:58:36 -3838.748118* 0.0320 FIRE: 8 13:58:36 -3838.748284* 0.0298 FIRE: 9 13:58:36 -3838.748507* 0.0265 FIRE: 10 13:58:36 -3838.748761* 0.0224 FIRE: 11 13:58:36 -3838.749016* 0.0179 FIRE: 12 13:58:36 -3838.749244* 0.0130 FIRE: 13 13:58:36 -3838.749422* 0.0078 FIRE: 14 13:58:36 -3838.749549* 0.0053 FIRE: 15 13:58:36 -3838.749609* 0.0067 FIRE: 16 13:58:36 -3838.749616* 0.0123 FIRE: 17 13:58:36 -3838.749621* 0.0122 FIRE: 18 13:58:36 -3838.749632* 0.0119 FIRE: 19 13:58:36 -3838.749647* 0.0114 FIRE: 20 13:58:36 -3838.749666* 0.0108 FIRE: 21 13:58:36 -3838.749688* 0.0100 FIRE: 22 13:58:36 -3838.749712* 0.0091 FIRE: 23 13:58:36 -3838.749737* 0.0082 FIRE: 24 13:58:36 -3838.749764* 0.0070 FIRE: 25 13:58:36 -3838.749793* 0.0055 FIRE: 26 13:58:36 -3838.749822* 0.0039 FIRE: 27 13:58:36 -3838.749849* 0.0026 FIRE: 28 13:58:36 -3838.749873* 0.0027 FIRE: 29 13:58:36 -3838.749896* 0.0034 FIRE: 30 13:58:36 -3838.749921* 0.0040 FIRE: 31 13:58:36 -3838.749950* 0.0045 FIRE: 32 13:58:36 -3838.749987* 0.0044 FIRE: 33 13:58:36 -3838.750029* 0.0035 FIRE: 34 13:58:36 -3838.750068* 0.0021 FIRE: 35 13:58:37 -3838.750095* 0.0012 FIRE: 36 13:58:37 -3838.750104* 0.0021 FIRE: 37 13:58:37 -3838.750106* 0.0020 FIRE: 38 13:58:37 -3838.750108* 0.0018 FIRE: 39 13:58:37 -3838.750110* 0.0016 FIRE: 40 13:58:37 -3838.750113* 0.0012 FIRE: 41 13:58:37 -3838.750116* 0.0008 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.599537 Iterations: 258 Function evaluations: 512 Current VFE: 1.5995373241562447 Energy of Supercell: -3844.8000133551823 Unrelaxed Cell Volume: 9420.675067983257 Current Relaxed Cell Volume: 9418.22541983798 Current Relaxation Volume: 2.449648145277024 Current Cell: [[2.11181742e+01 0.00000000e+00 0.00000000e+00] [4.70680842e-07 2.11181742e+01 0.00000000e+00] [1.94184972e-06 2.67959730e-07 2.11181730e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:42 -3838.750476* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.599537 Iterations: 95 Function evaluations: 258 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:45 -3838.750476* 0.0009 FIRE: 1 13:58:45 -3838.750477* 0.0007 FIRE: 2 13:58:45 -3838.750478* 0.0005 FIRE: 3 13:58:45 -3838.750480* 0.0004 FIRE: 4 13:58:45 -3838.750482* 0.0004 FIRE: 5 13:58:45 -3838.750483* 0.0005 FIRE: 6 13:58:45 -3838.750484* 0.0006 FIRE: 7 13:58:45 -3838.750486* 0.0006 FIRE: 8 13:58:45 -3838.750487* 0.0004 FIRE: 9 13:58:45 -3838.750488* 0.0002 FIRE: 10 13:58:45 -3838.750488* 0.0004 FIRE: 11 13:58:45 -3838.750488* 0.0004 FIRE: 12 13:58:45 -3838.750488* 0.0004 FIRE: 13 13:58:45 -3838.750489* 0.0003 FIRE: 14 13:58:45 -3838.750489* 0.0002 FIRE: 15 13:58:45 -3838.750489* 0.0002 FIRE: 16 13:58:45 -3838.750489* 0.0001 FIRE: 17 13:58:45 -3838.750489* 0.0002 FIRE: 18 13:58:45 -3838.750489* 0.0002 FIRE: 19 13:58:45 -3838.750489* 0.0002 FIRE: 20 13:58:45 -3838.750489* 0.0002 Optimization terminated successfully. Current function value: 1.599524 Iterations: 165 Function evaluations: 411 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.599524187437055 Vacancy Formation Energy (unrelaxed): 1.6139500573126497 Unrelaxed Cell Volume: 9420.675067983257 Relaxed Cell Volume: 9418.22541983798 Relaxation Volume: 2.449648145277024 Relaxed Cell Vector: [21.118174398472433, 4.7300130165261276e-07, 21.118172394385688, 1.8975456060691764e-06, 2.798065642669532e-07, 21.118174714246393] Unrelaxed Cell Vector: [21.120004588365557, 0.0, 21.120004588365557, 0.0, 0.0, 21.120004588365557] Relaxed Cell: [[2.11181744e+01 0.00000000e+00 0.00000000e+00] [4.73001302e-07 2.11181724e+01 0.00000000e+00] [1.89754561e-06 2.79806564e-07 2.11181747e+01]] Unrelaxed Cell: [[21.12000459 0. 0. ] [ 0. 21.12000459 0. ] [ 0. 0. 21.12000459]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.6139500572974157, 1.6139500573135592, 1.6139500573126497] Formation Energy By Size: [1.5990965090172722, 1.5993804222434846, 1.599524187437055] Relaxation Volume By Size: [2.449534957574997, 2.4492970988940215, 2.449648145277024] [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: [1.61395006 1.61395006] Fitting Results: (array([ 1.61395006e+00, -2.11716416e-09]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.59909651 1.59938042] Fitting Results: (array([ 1.5996783 , -0.03723452]), 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: [2.44953496 2.4492971 ] Fitting Results: (array([2.44904754, 0.03119458]), 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: [1.61395006 1.61395006] Fitting Results: (array([1.61395006e+00, 2.69821251e-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: [1.59938042 1.59952419] Fitting Results: (array([ 1.59972167, -0.04265561]), 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: [2.4492971 2.44964815] Fitting Results: (array([ 2.45013035, -0.10415662]), 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: [1.61395006 1.61395006 1.61395006] Fitting Results: (array([ 1.61395006e+00, -1.51015665e-09]), array([1.97644498e-23]), 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: [1.59909651 1.59938042 1.59952419] Fitting Results: (array([ 1.59969737, -0.03861309]), array([1.01940001e-10]), 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: [2.44953496 2.4492971 2.44964815] Fitting Results: (array([ 2.44952377, -0.00322495]), array([6.35471909e-08]), 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: [1.61395006 1.61395006 1.61395006] Fitting Results: (array([ 1.61395006e+00, 1.06225038e-08, -4.21203349e-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: [1.59909651 1.59938042 1.59952419] Fitting Results: (array([ 1.59975671, -0.06616718, 0.0956581 ]), 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: [2.44953496 2.4492971 2.44964815] Fitting Results: (array([ 2.4510052 , -0.69118284, 2.38834812]), 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: [1.61395006 1.61395006 1.61395006] Fitting Results: (array([ 1.61395006e+00, 4.89352719e-09, -8.14188679e-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: [1.59909651 1.59938042 1.59952419] Fitting Results: (array([ 1.5997465 , -0.05315629, 0.18490771]), 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: [2.44953496 2.4492971 2.44964815] Fitting Results: (array([ 2.45075042, -0.36633285, 4.61669169]), 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: [1.61395006 1.61395006 1.61395006] Fitting Results: (array([ 1.61395006e+00, 3.01165813e-09, -2.17093307e-07]), 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: [1.59909651 1.59938042 1.59952419] Fitting Results: (array([ 1.59973993, -0.04888244, 0.49303345]), 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: [2.44953496 2.4492971 2.44964815] Fitting Results: (array([ 2.45058627, -0.25962528, 12.30983547]), 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: [[1.6139500573304955, 1.6139500573114003], [1.6139500573220975], [1.6139500572959726], [1.613950057300466], [1.6139500573033596]] Formation Energy Fits By Size: [[1.5996782984152478, 1.5997216670985526], [1.5996973724398713], [1.5997567066969842], [1.5997465020774284], [1.5997399275967856]] Relaxation Volume Fits By Size: [[2.449047542245127, 2.4501303518470827], [2.44952377383521], [2.451005204638066], [2.450750420328339], [2.4505862716794837]] [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" 1.6139500573114003 "source-unit" "eV" "source-std-uncert-value" 1.3136719189797042e-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" 3.520000764727593 "source-unit" "angstrom" } "host-b" { "source-value" 3.520000764727593 "source-unit" "angstrom" } "host-c" { "source-value" 3.520000764727593 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.450000015454264 "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" 3.520000764727593 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.520000764727593 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.520000764727593 "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" [ "Ni" ] } } { "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" 1.5997216670985526 "source-unit" "eV" "source-std-uncert-value" 3.742120854973523e-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" 3.520000764727593 "source-unit" "angstrom" } "host-b" { "source-value" 3.520000764727593 "source-unit" "angstrom" } "host-c" { "source-value" 3.520000764727593 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.450000015454264 "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" 3.520000764727593 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.520000764727593 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.520000764727593 "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" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.4501303518470827 "source-unit" "angstrom^3" "source-std-uncert-value" 0.000874958373284129 } "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" 3.520000764727593 "source-unit" "angstrom" } "host-b" { "source-value" 3.520000764727593 "source-unit" "angstrom" } "host-c" { "source-value" 3.520000764727593 "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" [ "Ni" ] } } ]