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_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 [3.52000077366829] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.08000309 0. 0. ] [ 0. 14.08000309 0. ] [ 0. 0. 14.08000309]] Unrelaxed Cell Vector: [14.08000309467316, 0.0, 14.08000309467316, 0.0, 0.0, 14.08000309467316] Unrelaxed Cell Energy: -1139.2000039564682 Energy of Unrelaxed Cell With Vacancy: -1139.2000039564682 ========== 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 -1133.149537* 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: 426 Function evaluations: 759 Current VFE: 1.599098613650085 Energy of Supercell: -1139.2000039564682 Unrelaxed Cell Volume: 2791.3111525238437 Current Relaxed Cell Volume: 2788.86154674424 Current Relaxation Volume: 2.449605779603644 Current Cell: [[ 1.40758827e+01 0.00000000e+00 0.00000000e+00] [-2.41889133e-07 1.40758835e+01 0.00000000e+00] [-4.18567503e-07 -1.77175642e-07 1.40758831e+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: 99 Function evaluations: 263 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: 170 Function evaluations: 409 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5990965091780254 Vacancy Formation Energy (unrelaxed): 1.613950076302899 Unrelaxed Cell Volume: 2791.3111525238437 Relaxed Cell Volume: 2788.86154674424 Relaxation Volume: 2.449605779603644 Relaxed Cell Vector: [14.0758816182555, -2.4241752661781127e-07, 14.075881345318734, -4.301530032287551e-07, -1.7568466108228858e-07, 14.075882054386392] Unrelaxed Cell Vector: [14.08000309467316, 0.0, 14.08000309467316, 0.0, 0.0, 14.08000309467316] Relaxed Cell: [[ 1.40758816e+01 0.00000000e+00 0.00000000e+00] [-2.42417527e-07 1.40758813e+01 0.00000000e+00] [-4.30153003e-07 -1.75684661e-07 1.40758821e+01]] Unrelaxed Cell: [[14.08000309 0. 0. ] [ 0. 14.08000309 0. ] [ 0. 0. 14.08000309]] Supercell Size: 5 Unrelaxed Cell: [[17.60000387 0. 0. ] [ 0. 17.60000387 0. ] [ 0. 0. 17.60000387]] Unrelaxed Cell Vector: [17.60000386834145, 0.0, 17.60000386834145, 0.0, 0.0, 17.60000386834145] Unrelaxed Cell Energy: -2225.0000077277596 Energy of Unrelaxed Cell With Vacancy: -2225.0000077277596 ========== 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 -2218.949590* 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 -2218.949836* 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: 327 Function evaluations: 603 Current VFE: 1.5993854995367656 Energy of Supercell: -2225.0000077277596 Unrelaxed Cell Volume: 5451.7795947731265 Current Relaxed Cell Volume: 5449.330146773345 Current Relaxation Volume: 2.449447999781114 Current Cell: [[1.75973671e+01 0.00000000e+00 0.00000000e+00] [4.11799040e-05 1.75973676e+01 0.00000000e+00] [4.71919680e-05 6.42209096e-05 1.75973682e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:29 -2218.950622* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.599385 Iterations: 238 Function evaluations: 464 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:33 -2218.950622* 0.0010 FIRE: 1 13:58:33 -2218.950623* 0.0008 FIRE: 2 13:58:33 -2218.950624* 0.0005 FIRE: 3 13:58:33 -2218.950625* 0.0003 FIRE: 4 13:58:33 -2218.950626* 0.0003 FIRE: 5 13:58:33 -2218.950626* 0.0005 FIRE: 6 13:58:33 -2218.950626* 0.0004 FIRE: 7 13:58:33 -2218.950626* 0.0004 FIRE: 8 13:58:33 -2218.950626* 0.0004 FIRE: 9 13:58:33 -2218.950626* 0.0003 FIRE: 10 13:58:33 -2218.950626* 0.0002 FIRE: 11 13:58:33 -2218.950626* 0.0002 FIRE: 12 13:58:33 -2218.950626* 0.0001 FIRE: 13 13:58:33 -2218.950627* 0.0001 FIRE: 14 13:58:33 -2218.950627* 0.0002 FIRE: 15 13:58:33 -2218.950627* 0.0002 FIRE: 16 13:58:33 -2218.950627* 0.0002 FIRE: 17 13:58:33 -2218.950627* 0.0002 FIRE: 18 13:58:33 -2218.950627* 0.0001 FIRE: 19 13:58:33 -2218.950627* 0.0001 FIRE: 20 13:58:33 -2218.950627* 0.0001 Optimization terminated successfully. Current function value: 1.599380 Iterations: 278 Function evaluations: 576 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.599380422365357 Vacancy Formation Energy (unrelaxed): 1.613950076324727 Unrelaxed Cell Volume: 5451.7795947731265 Relaxed Cell Volume: 5449.330146773345 Relaxation Volume: 2.449447999781114 Relaxed Cell Vector: [17.597367815904988, -3.6933488095986965e-07, 17.597367522867188, -3.0296158963934936e-07, 2.7122151328580404e-08, 17.597366907007032] Unrelaxed Cell Vector: [17.60000386834145, 0.0, 17.60000386834145, 0.0, 0.0, 17.60000386834145] Relaxed Cell: [[ 1.75973678e+01 0.00000000e+00 0.00000000e+00] [-3.69334881e-07 1.75973675e+01 0.00000000e+00] [-3.02961590e-07 2.71221513e-08 1.75973669e+01]] Unrelaxed Cell: [[17.60000387 0. 0. ] [ 0. 17.60000387 0. ] [ 0. 0. 17.60000387]] Supercell Size: 6 Unrelaxed Cell: [[21.12000464 0. 0. ] [ 0. 21.12000464 0. ] [ 0. 0. 21.12000464]] Unrelaxed Cell Vector: [21.12000464200974, 0.0, 21.12000464200974, 0.0, 0.0, 21.12000464200974] Unrelaxed Cell Energy: -3844.800013355173 Energy of Unrelaxed Cell With Vacancy: -3844.800013355173 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:37 -3838.736063* 0.1112 FIRE: 1 13:58:38 -3838.738031* 0.1012 FIRE: 2 13:58:38 -3838.741273* 0.0822 FIRE: 3 13:58:38 -3838.744675* 0.0556 FIRE: 4 13:58:38 -3838.747150* 0.0241 FIRE: 5 13:58:38 -3838.748158* 0.0195 FIRE: 6 13:58:38 -3838.748029* 0.0332 FIRE: 7 13:58:38 -3838.748118* 0.0320 FIRE: 8 13:58:38 -3838.748284* 0.0298 FIRE: 9 13:58:38 -3838.748507* 0.0265 FIRE: 10 13:58:38 -3838.748761* 0.0224 FIRE: 11 13:58:38 -3838.749016* 0.0179 FIRE: 12 13:58:38 -3838.749244* 0.0130 FIRE: 13 13:58:38 -3838.749422* 0.0078 FIRE: 14 13:58:38 -3838.749549* 0.0053 FIRE: 15 13:58:38 -3838.749609* 0.0067 FIRE: 16 13:58:38 -3838.749616* 0.0123 FIRE: 17 13:58:38 -3838.749621* 0.0122 FIRE: 18 13:58:38 -3838.749632* 0.0119 FIRE: 19 13:58:38 -3838.749647* 0.0114 FIRE: 20 13:58:38 -3838.749666* 0.0108 FIRE: 21 13:58:38 -3838.749688* 0.0100 FIRE: 22 13:58:38 -3838.749712* 0.0091 FIRE: 23 13:58:38 -3838.749737* 0.0082 FIRE: 24 13:58:38 -3838.749764* 0.0070 FIRE: 25 13:58:38 -3838.749793* 0.0055 FIRE: 26 13:58:38 -3838.749822* 0.0039 FIRE: 27 13:58:38 -3838.749849* 0.0026 FIRE: 28 13:58:38 -3838.749873* 0.0027 FIRE: 29 13:58:38 -3838.749896* 0.0034 FIRE: 30 13:58:38 -3838.749921* 0.0040 FIRE: 31 13:58:38 -3838.749950* 0.0045 FIRE: 32 13:58:38 -3838.749987* 0.0044 FIRE: 33 13:58:38 -3838.750029* 0.0035 FIRE: 34 13:58:38 -3838.750068* 0.0021 FIRE: 35 13:58:38 -3838.750095* 0.0012 FIRE: 36 13:58:38 -3838.750104* 0.0021 FIRE: 37 13:58:38 -3838.750105* 0.0020 FIRE: 38 13:58:38 -3838.750108* 0.0018 FIRE: 39 13:58:38 -3838.750110* 0.0016 FIRE: 40 13:58:38 -3838.750113* 0.0012 FIRE: 41 13:58:38 -3838.750116* 0.0008 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.599537 Iterations: 241 Function evaluations: 478 Current VFE: 1.599537324076664 Energy of Supercell: -3844.800013355173 Unrelaxed Cell Volume: 9420.67513976797 Current Relaxed Cell Volume: 9418.226090226708 Current Relaxation Volume: 2.449049541262866 Current Cell: [[2.11181753e+01 0.00000000e+00 0.00000000e+00] [1.94363303e-06 2.11181727e+01 0.00000000e+00] [1.42805013e-06 1.59525659e-06 2.11181750e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:43 -3838.750476* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.599537 Iterations: 121 Function evaluations: 282 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:46 -3838.750476* 0.0009 FIRE: 1 13:58:46 -3838.750477* 0.0007 FIRE: 2 13:58:46 -3838.750478* 0.0005 FIRE: 3 13:58:46 -3838.750480* 0.0004 FIRE: 4 13:58:46 -3838.750482* 0.0004 FIRE: 5 13:58:46 -3838.750483* 0.0005 FIRE: 6 13:58:46 -3838.750484* 0.0006 FIRE: 7 13:58:46 -3838.750486* 0.0006 FIRE: 8 13:58:46 -3838.750487* 0.0004 FIRE: 9 13:58:46 -3838.750488* 0.0002 FIRE: 10 13:58:46 -3838.750488* 0.0004 FIRE: 11 13:58:46 -3838.750488* 0.0004 FIRE: 12 13:58:46 -3838.750488* 0.0004 FIRE: 13 13:58:46 -3838.750489* 0.0003 FIRE: 14 13:58:46 -3838.750489* 0.0002 FIRE: 15 13:58:46 -3838.750489* 0.0002 FIRE: 16 13:58:46 -3838.750489* 0.0001 FIRE: 17 13:58:46 -3838.750489* 0.0002 FIRE: 18 13:58:46 -3838.750489* 0.0002 FIRE: 19 13:58:46 -3838.750489* 0.0002 FIRE: 20 13:58:46 -3838.750489* 0.0002 Optimization terminated successfully. Current function value: 1.599524 Iterations: 178 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5995241872883526 Vacancy Formation Energy (unrelaxed): 1.613950076304718 Unrelaxed Cell Volume: 9420.67513976797 Relaxed Cell Volume: 9418.226090226708 Relaxation Volume: 2.449049541262866 Relaxed Cell Vector: [21.11817373576336, 1.9765318763227035e-06, 21.118173375531295, 1.420533252862519e-06, 1.637903528614855e-06, 21.118174188106018] Unrelaxed Cell Vector: [21.12000464200974, 0.0, 21.12000464200974, 0.0, 0.0, 21.12000464200974] Relaxed Cell: [[2.11181737e+01 0.00000000e+00 0.00000000e+00] [1.97653188e-06 2.11181734e+01 0.00000000e+00] [1.42053325e-06 1.63790353e-06 2.11181742e+01]] Unrelaxed Cell: [[21.12000464 0. 0. ] [ 0. 21.12000464 0. ] [ 0. 0. 21.12000464]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.613950076302899, 1.613950076324727, 1.613950076304718] Formation Energy By Size: [1.5990965091780254, 1.599380422365357, 1.5995241872883526] Relaxation Volume By Size: [2.449605779603644, 2.449447999781114, 2.449049541262866] [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: [1.61395008 1.61395008] Fitting Results: (array([ 1.61395008e+00, -2.86269554e-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: [2.44960578 2.449448 ] Fitting Results: (array([2.44928246, 0.02069244]), 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: [1.61395008 1.61395008] Fitting Results: (array([1.61395008e+00, 5.93671973e-09]), 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, -0.04265553]), 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: [2.449448 2.44904954] Fitting Results: (array([2.44850221, 0.11822396]), 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: [1.61395008 1.61395008 1.61395008] Fitting Results: (array([ 1.61395008e+00, -6.25018838e-10]), array([2.68581998e-22]), 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, -0.03861307]), array([1.01937174e-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: [2.44960578 2.449448 2.44904954] Fitting Results: (array([2.4489393, 0.0454945]), array([3.29960628e-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: [1.61395008 1.61395008 1.61395008] Fitting Results: (array([ 1.61395008e+00, 4.41001645e-08, -1.55270124e-07]), 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, -0.06616677, 0.09565678]), 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: [2.44960578 2.449448 2.44904954] Fitting Results: (array([ 2.44787181, 0.54122397, -1.72099858]), 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: [1.61395008 1.61395008 1.61395008] Fitting Results: (array([ 1.61395008e+00, 2.29811749e-08, -3.00138111e-07]), 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 , -0.05315606, 0.18490514]), 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: [2.44960578 2.449448 2.44904954] Fitting Results: (array([ 2.4480554, 0.3071432, -3.3267009]), 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: [1.61395008 1.61395008 1.61395008] Fitting Results: (array([ 1.61395008e+00, 1.60439546e-08, -8.00281026e-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, -0.04888227, 0.49302661]), 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: [2.44960578 2.449448 2.44904954] Fitting Results: (array([ 2.44817368, 0.23025174, -8.8702351 ]), 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: [[1.613950076347627, 1.6139500762772336], [1.6139500763166676], [1.6139500762203587], [1.6139500762369228], [1.613950076247593]] Formation Energy Fits By Size: [[1.5996782984963267, 1.5997216665781822], [1.599697372256426], [1.5997567056906734], [1.5997465012126388], [1.5997399268231725]] Relaxation Volume Fits By Size: [[2.4492824602951804, 2.4485022081334056], [2.448939296799958], [2.4478718057245534], [2.4480553984892386], [2.448173680907393]] [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" 1.6139500762772336 "source-unit" "eV" "source-std-uncert-value" 1.3136788311508435e-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" 3.52000077366829 "source-unit" "angstrom" } "host-b" { "source-value" 3.52000077366829 "source-unit" "angstrom" } "host-c" { "source-value" 3.52000077366829 "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" 4.450000015454381 "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" 3.52000077366829 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.52000077366829 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.52000077366829 "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" 1.5997216665781822 "source-unit" "eV" "source-std-uncert-value" 3.742077780208254e-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" 3.52000077366829 "source-unit" "angstrom" } "host-b" { "source-value" 3.52000077366829 "source-unit" "angstrom" } "host-c" { "source-value" 3.52000077366829 "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" 4.450000015454381 "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" 3.52000077366829 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.52000077366829 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.52000077366829 "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" 2.4485022081334056 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0009793104692087588 } "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" 3.52000077366829 "source-unit" "angstrom" } "host-b" { "source-value" 3.52000077366829 "source-unit" "angstrom" } "host-c" { "source-value" 3.52000077366829 "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" ] } } ]