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 MEAM_LAMMPS_Wagner_2007_Ni__MO_444394830472_002 [3.520000003278256] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.08000001 0. 0. ] [ 0. 14.08000001 0. ] [ 0. 0. 14.08000001]] Unrelaxed Cell Vector: [14.080000013113024, 0.0, 14.080000013113024, 0.0, 0.0, 14.080000013113024] Unrelaxed Cell Energy: -1139.2000000361602 Energy of Unrelaxed Cell With Vacancy: -1139.2000000361602 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:24:27 -1133.150090* 0.1388 FIRE: 1 14:24:27 -1133.153696* 0.1230 FIRE: 2 14:24:27 -1133.159273* 0.0936 FIRE: 3 14:24:27 -1133.164379* 0.0542 FIRE: 4 14:24:27 -1133.167002* 0.0237 FIRE: 5 14:24:27 -1133.166780* 0.0379 FIRE: 6 14:24:27 -1133.166880* 0.0365 FIRE: 7 14:24:27 -1133.167067* 0.0336 FIRE: 8 14:24:27 -1133.167314* 0.0295 FIRE: 9 14:24:27 -1133.167585* 0.0243 FIRE: 10 14:24:27 -1133.167844* 0.0182 FIRE: 11 14:24:27 -1133.168056* 0.0114 FIRE: 12 14:24:27 -1133.168194* 0.0056 FIRE: 13 14:24:27 -1133.168251* 0.0038 FIRE: 14 14:24:27 -1133.168221* 0.0101 FIRE: 15 14:24:27 -1133.168224* 0.0099 FIRE: 16 14:24:27 -1133.168229* 0.0096 FIRE: 17 14:24:27 -1133.168238* 0.0092 FIRE: 18 14:24:27 -1133.168248* 0.0087 FIRE: 19 14:24:27 -1133.168259* 0.0080 FIRE: 20 14:24:27 -1133.168272* 0.0072 FIRE: 21 14:24:27 -1133.168285* 0.0064 FIRE: 22 14:24:27 -1133.168298* 0.0056 FIRE: 23 14:24:27 -1133.168312* 0.0046 FIRE: 24 14:24:27 -1133.168324* 0.0035 FIRE: 25 14:24:27 -1133.168334* 0.0022 FIRE: 26 14:24:27 -1133.168340* 0.0017 FIRE: 27 14:24:27 -1133.168342* 0.0026 FIRE: 28 14:24:27 -1133.168342* 0.0025 FIRE: 29 14:24:27 -1133.168343* 0.0025 FIRE: 30 14:24:27 -1133.168343* 0.0024 FIRE: 31 14:24:27 -1133.168344* 0.0023 FIRE: 32 14:24:27 -1133.168346* 0.0022 FIRE: 33 14:24:27 -1133.168347* 0.0020 FIRE: 34 14:24:27 -1133.168348* 0.0019 FIRE: 35 14:24:27 -1133.168350* 0.0017 FIRE: 36 14:24:27 -1133.168352* 0.0015 FIRE: 37 14:24:27 -1133.168354* 0.0012 FIRE: 38 14:24:27 -1133.168356* 0.0010 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.581477 Iterations: 431 Function evaluations: 761 Current VFE: 1.581477295967943 Energy of Supercell: -1139.2000000361602 Unrelaxed Cell Volume: 2791.3093197988305 Current Relaxed Cell Volume: 2790.39794922183 Current Relaxation Volume: 0.9113705770005254 Current Cell: [[ 1.40784675e+01 0.00000000e+00 0.00000000e+00] [-1.93806625e-07 1.40784676e+01 0.00000000e+00] [ 3.79445096e-07 -5.30478353e-08 1.40784673e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:24:35 -1133.168523* 0.0018 FIRE: 1 14:24:35 -1133.168524* 0.0016 FIRE: 2 14:24:35 -1133.168526* 0.0014 FIRE: 3 14:24:35 -1133.168529* 0.0011 FIRE: 4 14:24:35 -1133.168532* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.581468 Iterations: 150 Function evaluations: 327 Current VFE: 1.581467841310996 Energy of Supercell: -1139.2000000361602 Unrelaxed Cell Volume: 2791.3093197988305 Current Relaxed Cell Volume: 2790.3941907808826 Current Relaxation Volume: 0.9151290179479474 Current Cell: [[ 1.40784611e+01 0.00000000e+00 0.00000000e+00] [-1.97717608e-07 1.40784612e+01 0.00000000e+00] [ 3.86902046e-07 -5.22951028e-08 1.40784611e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:24:39 -1133.168532* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.581468 Iterations: 104 Function evaluations: 267 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:24:42 -1133.168532* 0.0008 FIRE: 1 14:24:42 -1133.168533* 0.0008 FIRE: 2 14:24:42 -1133.168534* 0.0007 FIRE: 3 14:24:42 -1133.168535* 0.0006 FIRE: 4 14:24:42 -1133.168537* 0.0005 FIRE: 5 14:24:42 -1133.168538* 0.0004 FIRE: 6 14:24:42 -1133.168539* 0.0003 FIRE: 7 14:24:42 -1133.168540* 0.0002 FIRE: 8 14:24:42 -1133.168541* 0.0001 FIRE: 9 14:24:42 -1133.168541* 0.0002 FIRE: 10 14:24:42 -1133.168541* 0.0002 FIRE: 11 14:24:42 -1133.168541* 0.0002 FIRE: 12 14:24:42 -1133.168541* 0.0001 FIRE: 13 14:24:42 -1133.168541* 0.0001 FIRE: 14 14:24:42 -1133.168541* 0.0001 FIRE: 15 14:24:42 -1133.168541* 0.0001 FIRE: 16 14:24:42 -1133.168541* 0.0001 FIRE: 17 14:24:42 -1133.168541* 0.0001 FIRE: 18 14:24:42 -1133.168541* 0.0001 FIRE: 19 14:24:42 -1133.168541* 0.0000 FIRE: 20 14:24:42 -1133.168541* 0.0000 Optimization terminated successfully. Current function value: 1.581459 Iterations: 184 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5814592683150295 Vacancy Formation Energy (unrelaxed): 1.5999100161552633 Unrelaxed Cell Volume: 2791.3093197988305 Relaxed Cell Volume: 2790.3941907808826 Relaxation Volume: 0.9151290179479474 Relaxed Cell Vector: [14.078452342893137, -1.965150993328598e-07, 14.078452431433693, 3.8634051000156807e-07, -5.396495326605783e-08, 14.078452289977395] Unrelaxed Cell Vector: [14.080000013113024, 0.0, 14.080000013113024, 0.0, 0.0, 14.080000013113024] Relaxed Cell: [[ 1.40784523e+01 0.00000000e+00 0.00000000e+00] [-1.96515099e-07 1.40784524e+01 0.00000000e+00] [ 3.86340510e-07 -5.39649533e-08 1.40784523e+01]] Unrelaxed Cell: [[14.08000001 0. 0. ] [ 0. 14.08000001 0. ] [ 0. 0. 14.08000001]] Supercell Size: 5 Unrelaxed Cell: [[17.60000002 0. 0. ] [ 0. 17.60000002 0. ] [ 0. 0. 17.60000002]] Unrelaxed Cell Vector: [17.60000001639128, 0.0, 17.60000001639128, 0.0, 0.0, 17.60000001639128] Unrelaxed Cell Energy: -2225.0000000706555 Energy of Unrelaxed Cell With Vacancy: -2225.0000000706555 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:24:48 -2218.950090* 0.1388 FIRE: 1 14:24:48 -2218.953696* 0.1230 FIRE: 2 14:24:48 -2218.959274* 0.0936 FIRE: 3 14:24:48 -2218.964381* 0.0543 FIRE: 4 14:24:49 -2218.967011* 0.0239 FIRE: 5 14:24:49 -2218.966811* 0.0379 FIRE: 6 14:24:49 -2218.966914* 0.0364 FIRE: 7 14:24:49 -2218.967105* 0.0336 FIRE: 8 14:24:49 -2218.967357* 0.0295 FIRE: 9 14:24:49 -2218.967635* 0.0243 FIRE: 10 14:24:49 -2218.967903* 0.0182 FIRE: 11 14:24:49 -2218.968125* 0.0115 FIRE: 12 14:24:49 -2218.968277* 0.0056 FIRE: 13 14:24:49 -2218.968352* 0.0039 FIRE: 14 14:24:49 -2218.968345* 0.0098 FIRE: 15 14:24:49 -2218.968349* 0.0097 FIRE: 16 14:24:49 -2218.968355* 0.0094 FIRE: 17 14:24:49 -2218.968364* 0.0090 FIRE: 18 14:24:49 -2218.968376* 0.0085 FIRE: 19 14:24:49 -2218.968389* 0.0080 FIRE: 20 14:24:49 -2218.968404* 0.0074 FIRE: 21 14:24:49 -2218.968419* 0.0068 FIRE: 22 14:24:49 -2218.968436* 0.0060 FIRE: 23 14:24:49 -2218.968453* 0.0050 FIRE: 24 14:24:49 -2218.968470* 0.0039 FIRE: 25 14:24:49 -2218.968485* 0.0026 FIRE: 26 14:24:49 -2218.968497* 0.0024 FIRE: 27 14:24:49 -2218.968507* 0.0031 FIRE: 28 14:24:49 -2218.968515* 0.0035 FIRE: 29 14:24:49 -2218.968525* 0.0043 FIRE: 30 14:24:49 -2218.968537* 0.0045 FIRE: 31 14:24:49 -2218.968551* 0.0039 FIRE: 32 14:24:49 -2218.968563* 0.0026 FIRE: 33 14:24:49 -2218.968568* 0.0008 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.581344 Iterations: 334 Function evaluations: 619 Current VFE: 1.5813439160515372 Energy of Supercell: -2225.0000000706555 Unrelaxed Cell Volume: 5451.776015232085 Current Relaxed Cell Volume: 5450.853958356013 Current Relaxation Volume: 0.9220568760720198 Current Cell: [[ 1.75990078e+01 0.00000000e+00 0.00000000e+00] [ 1.48780061e-07 1.75990079e+01 0.00000000e+00] [-2.44068444e-08 2.11189658e-07 1.75990075e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:04 -2218.968656* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.581344 Iterations: 118 Function evaluations: 294 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:12 -2218.968656* 0.0008 FIRE: 1 14:25:12 -2218.968657* 0.0007 FIRE: 2 14:25:12 -2218.968659* 0.0006 FIRE: 3 14:25:12 -2218.968660* 0.0005 FIRE: 4 14:25:12 -2218.968661* 0.0005 FIRE: 5 14:25:12 -2218.968662* 0.0005 FIRE: 6 14:25:12 -2218.968663* 0.0004 FIRE: 7 14:25:12 -2218.968664* 0.0004 FIRE: 8 14:25:12 -2218.968664* 0.0005 FIRE: 9 14:25:12 -2218.968664* 0.0004 FIRE: 10 14:25:12 -2218.968664* 0.0004 FIRE: 11 14:25:12 -2218.968664* 0.0004 FIRE: 12 14:25:12 -2218.968664* 0.0003 FIRE: 13 14:25:12 -2218.968664* 0.0003 FIRE: 14 14:25:12 -2218.968664* 0.0002 FIRE: 15 14:25:12 -2218.968664* 0.0002 FIRE: 16 14:25:12 -2218.968664* 0.0002 FIRE: 17 14:25:12 -2218.968665* 0.0002 FIRE: 18 14:25:12 -2218.968665* 0.0001 FIRE: 19 14:25:12 -2218.968665* 0.0001 FIRE: 20 14:25:12 -2218.968665* 0.0001 Optimization terminated successfully. Current function value: 1.581335 Iterations: 175 Function evaluations: 422 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5813354201218317 Vacancy Formation Energy (unrelaxed): 1.599910016153899 Unrelaxed Cell Volume: 5451.776015232085 Relaxed Cell Volume: 5450.853958356013 Relaxation Volume: 0.9220568760720198 Relaxed Cell Vector: [17.599008916479868, 1.5284005244668183e-07, 17.599008678935824, -2.4642423807348348e-08, 2.08099823234188e-07, 17.599008238416275] Unrelaxed Cell Vector: [17.60000001639128, 0.0, 17.60000001639128, 0.0, 0.0, 17.60000001639128] Relaxed Cell: [[ 1.75990089e+01 0.00000000e+00 0.00000000e+00] [ 1.52840052e-07 1.75990087e+01 0.00000000e+00] [-2.46424238e-08 2.08099823e-07 1.75990082e+01]] Unrelaxed Cell: [[17.60000002 0. 0. ] [ 0. 17.60000002 0. ] [ 0. 0. 17.60000002]] Supercell Size: 6 Unrelaxed Cell: [[21.12000002 0. 0. ] [ 0. 21.12000002 0. ] [ 0. 0. 21.12000002]] Unrelaxed Cell Vector: [21.120000019669536, 0.0, 21.120000019669536, 0.0, 0.0, 21.120000019669536] Unrelaxed Cell Energy: -3844.800000122383 Energy of Unrelaxed Cell With Vacancy: -3844.800000122383 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:20 -3838.750090* 0.1388 FIRE: 1 14:25:20 -3838.753696* 0.1230 FIRE: 2 14:25:20 -3838.759274* 0.0936 FIRE: 3 14:25:20 -3838.764381* 0.0543 FIRE: 4 14:25:20 -3838.767012* 0.0239 FIRE: 5 14:25:20 -3838.766812* 0.0379 FIRE: 6 14:25:20 -3838.766914* 0.0364 FIRE: 7 14:25:20 -3838.767105* 0.0336 FIRE: 8 14:25:20 -3838.767358* 0.0295 FIRE: 9 14:25:20 -3838.767637* 0.0243 FIRE: 10 14:25:20 -3838.767905* 0.0182 FIRE: 11 14:25:20 -3838.768128* 0.0115 FIRE: 12 14:25:20 -3838.768281* 0.0056 FIRE: 13 14:25:20 -3838.768358* 0.0039 FIRE: 14 14:25:20 -3838.768353* 0.0098 FIRE: 15 14:25:20 -3838.768357* 0.0097 FIRE: 16 14:25:20 -3838.768363* 0.0094 FIRE: 17 14:25:20 -3838.768372* 0.0090 FIRE: 18 14:25:20 -3838.768384* 0.0085 FIRE: 19 14:25:20 -3838.768398* 0.0080 FIRE: 20 14:25:20 -3838.768413* 0.0075 FIRE: 21 14:25:20 -3838.768428* 0.0068 FIRE: 22 14:25:20 -3838.768445* 0.0060 FIRE: 23 14:25:20 -3838.768463* 0.0050 FIRE: 24 14:25:20 -3838.768481* 0.0039 FIRE: 25 14:25:21 -3838.768497* 0.0027 FIRE: 26 14:25:21 -3838.768510* 0.0025 FIRE: 27 14:25:21 -3838.768522* 0.0032 FIRE: 28 14:25:21 -3838.768533* 0.0037 FIRE: 29 14:25:21 -3838.768546* 0.0043 FIRE: 30 14:25:21 -3838.768562* 0.0045 FIRE: 31 14:25:21 -3838.768581* 0.0040 FIRE: 32 14:25:21 -3838.768599* 0.0026 FIRE: 33 14:25:21 -3838.768609* 0.0008 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.581340 Iterations: 348 Function evaluations: 629 Current VFE: 1.5813401045074897 Energy of Supercell: -3844.800000122383 Unrelaxed Cell Volume: 9420.668954321052 Current Relaxed Cell Volume: 9419.74747552135 Current Relaxation Volume: 0.9214787997025269 Current Cell: [[ 2.11193124e+01 0.00000000e+00 0.00000000e+00] [ 2.03586114e-07 2.11193109e+01 0.00000000e+00] [-2.14502010e-07 -4.02253314e-07 2.11193108e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:45 -3838.768660* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.581340 Iterations: 131 Function evaluations: 305 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:56 -3838.768660* 0.0008 FIRE: 1 14:25:56 -3838.768661* 0.0007 FIRE: 2 14:25:56 -3838.768663* 0.0006 FIRE: 3 14:25:56 -3838.768665* 0.0005 FIRE: 4 14:25:56 -3838.768667* 0.0005 FIRE: 5 14:25:56 -3838.768668* 0.0004 FIRE: 6 14:25:56 -3838.768670* 0.0004 FIRE: 7 14:25:56 -3838.768671* 0.0005 FIRE: 8 14:25:56 -3838.768673* 0.0006 FIRE: 9 14:25:56 -3838.768674* 0.0005 FIRE: 10 14:25:56 -3838.768675* 0.0003 FIRE: 11 14:25:56 -3838.768675* 0.0003 FIRE: 12 14:25:56 -3838.768675* 0.0002 FIRE: 13 14:25:56 -3838.768675* 0.0002 FIRE: 14 14:25:56 -3838.768676* 0.0002 FIRE: 15 14:25:56 -3838.768676* 0.0002 FIRE: 16 14:25:56 -3838.768676* 0.0001 FIRE: 17 14:25:56 -3838.768676* 0.0001 FIRE: 18 14:25:56 -3838.768676* 0.0001 FIRE: 19 14:25:56 -3838.768676* 0.0002 FIRE: 20 14:25:56 -3838.768676* 0.0002 Optimization terminated successfully. Current function value: 1.581324 Iterations: 159 Function evaluations: 399 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5813241859368645 Vacancy Formation Energy (unrelaxed): 1.5999100161548085 Unrelaxed Cell Volume: 9420.668954321052 Relaxed Cell Volume: 9419.74747552135 Relaxation Volume: 0.9214787997025269 Relaxed Cell Vector: [21.11931182564175, 2.0448978818097383e-07, 21.11931136949717, -2.1782109387941409e-07, -4.01485435393089e-07, 21.119311196967967] Unrelaxed Cell Vector: [21.120000019669536, 0.0, 21.120000019669536, 0.0, 0.0, 21.120000019669536] Relaxed Cell: [[ 2.11193118e+01 0.00000000e+00 0.00000000e+00] [ 2.04489788e-07 2.11193114e+01 0.00000000e+00] [-2.17821094e-07 -4.01485435e-07 2.11193112e+01]] Unrelaxed Cell: [[21.12000002 0. 0. ] [ 0. 21.12000002 0. ] [ 0. 0. 21.12000002]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.5999100161552633, 1.599910016153899, 1.5999100161548085] Formation Energy By Size: [1.5814592683150295, 1.5813354201218317, 1.5813241859368645] Relaxation Volume By Size: [0.9151290179479474, 0.9220568760720198, 0.9214787997025269] [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: [1.59991002 1.59991002] Fitting Results: (array([1.59991002e+00, 1.78939051e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.58145927 1.58133542] Fitting Results: (array([1.58120548, 0.01624239]), 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: [0.91512902 0.92205688] Fitting Results: (array([ 0.92932545, -0.90857156]), 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: [1.59991002 1.59991002] Fitting Results: (array([ 1.59991002e+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: [1.58133542 1.58132419] Fitting Results: (array([1.58130875, 0.00333322]), 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: [0.92205688 0.9214788 ] Fitting Results: (array([0.92068474, 0.17151716]), 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: [1.59991002 1.59991002 1.59991002] Fitting Results: (array([1.59991002e+00, 6.48405773e-11]), array([6.98760948e-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: [1.58145927 1.58133542 1.58132419] Fitting Results: (array([1.5812509 , 0.01295961]), array([5.78054151e-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: [0.91512902 0.92205688 0.9214788 ] Fitting Results: (array([ 0.92552517, -0.63390722]), array([4.04660671e-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: [1.59991002 1.59991002 1.59991002] Fitting Results: (array([ 1.59991002e+00, -2.21643626e-09, 7.91979176e-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: [1.58145927 1.58133542 1.58132419] Fitting Results: (array([ 1.58139219, -0.0526546 , 0.22778951]), 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: [0.91512902 0.92205688 0.9214788 ] Fitting Results: (array([ 0.9137035 , 4.85592633, -19.05877349]), 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: [1.59991002 1.59991002 1.59991002] Fitting Results: (array([ 1.59991002e+00, -1.13922966e-09, 1.53090065e-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: [1.58145927 1.58133542 1.58132419] Fitting Results: (array([ 1.58136789, -0.02167193, 0.44031852]), 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: [0.91512902 0.92205688 0.9214788 ] Fitting Results: (array([ 0.91573666, 2.26365662, -36.84072709]), 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: [1.59991002 1.59991002 1.59991002] Fitting Results: (array([ 1.59991002e+00, -7.85386089e-10, 4.08195660e-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: [1.58145927 1.58133542 1.58132419] Fitting Results: (array([ 1.58135224, -0.01149466, 1.1740547 ]), 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: [0.91512902 0.92205688 0.9214788 ] Fitting Results: (array([ 0.91704655, 1.41214118, -98.23122691]), 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: [[1.5999100161524666, 1.599910016156058], [1.5999100161540463], [1.5999100161589594], [1.599910016158115], [1.5999100161575697]] Formation Energy Fits By Size: [[1.5812054810338851, 1.5813087543641076], [1.5812509017820726], [1.581392193743492], [1.5813678936042008], [1.5813522378715688]] Relaxation Volume Fits By Size: [[0.9293254485300625, 0.9206847387554216], [0.9255251691938022], [0.9137035030434592], [0.9157366557524051], [0.9170465451660983]] [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" 1.599910016156058 "source-unit" "eV" "source-std-uncert-value" 1.5918570625217663e-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" 3.520000003278256 "source-unit" "angstrom" } "host-b" { "source-value" 3.520000003278256 "source-unit" "angstrom" } "host-c" { "source-value" 3.520000003278256 "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" 4.450000000141201 "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" 3.520000003278256 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.520000003278256 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.520000003278256 "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" 1.5813087543641076 "source-unit" "eV" "source-std-uncert-value" 8.494428128378242e-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" 3.520000003278256 "source-unit" "angstrom" } "host-b" { "source-value" 3.520000003278256 "source-unit" "angstrom" } "host-c" { "source-value" 3.520000003278256 "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" 4.450000000141201 "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" 3.520000003278256 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.520000003278256 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.520000003278256 "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" 0.9206847387554216 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006982087001458892 } "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" 3.520000003278256 "source-unit" "angstrom" } "host-b" { "source-value" 3.520000003278256 "source-unit" "angstrom" } "host-c" { "source-value" 3.520000003278256 "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" ] } } ]