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_WuLeeSu_2017_NiFe__MO_321233176498_002 [3.521391749382019] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.085567 0. 0. ] [ 0. 14.085567 0. ] [ 0. 0. 14.085567]] Unrelaxed Cell Vector: [14.085566997528076, 0.0, 14.085566997528076, 0.0, 0.0, 14.085566997528076] Unrelaxed Cell Energy: -1139.2000000094415 Energy of Unrelaxed Cell With Vacancy: -1139.2000000094415 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:24:44 -1133.239223* 0.0304 FIRE: 1 14:24:44 -1133.239567* 0.0272 FIRE: 2 14:24:44 -1133.240128* 0.0213 FIRE: 3 14:24:44 -1133.240717* 0.0153 FIRE: 4 14:24:44 -1133.241183* 0.0155 FIRE: 5 14:24:44 -1133.241477* 0.0134 FIRE: 6 14:24:44 -1133.241645* 0.0092 FIRE: 7 14:24:44 -1133.241732* 0.0104 FIRE: 8 14:24:44 -1133.241745* 0.0102 FIRE: 9 14:24:44 -1133.241768* 0.0096 FIRE: 10 14:24:44 -1133.241800* 0.0087 FIRE: 11 14:24:44 -1133.241835* 0.0076 FIRE: 12 14:24:44 -1133.241871* 0.0063 FIRE: 13 14:24:44 -1133.241902* 0.0049 FIRE: 14 14:24:44 -1133.241927* 0.0033 FIRE: 15 14:24:44 -1133.241944* 0.0024 FIRE: 16 14:24:44 -1133.241953* 0.0027 FIRE: 17 14:24:44 -1133.241954* 0.0034 FIRE: 18 14:24:44 -1133.241955* 0.0033 FIRE: 19 14:24:44 -1133.241957* 0.0032 FIRE: 20 14:24:44 -1133.241959* 0.0031 FIRE: 21 14:24:44 -1133.241961* 0.0029 FIRE: 22 14:24:44 -1133.241964* 0.0026 FIRE: 23 14:24:44 -1133.241967* 0.0023 FIRE: 24 14:24:44 -1133.241970* 0.0020 FIRE: 25 14:24:44 -1133.241973* 0.0016 FIRE: 26 14:24:44 -1133.241975* 0.0011 FIRE: 27 14:24:44 -1133.241977* 0.0006 Relaxation Completed. Steps: 27 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507544 Iterations: 500 Function evaluations: 876 Current VFE: 1.5075435872186063 Energy of Supercell: -1139.2000000094415 Unrelaxed Cell Volume: 2794.621532908111 Current Relaxed Cell Volume: 2793.1049088003897 Current Relaxation Volume: 1.5166241077213272 Current Cell: [[ 1.40830183e+01 0.00000000e+00 0.00000000e+00] [-1.22096532e-07 1.40830186e+01 0.00000000e+00] [-2.39458842e-07 -5.18877490e-08 1.40830186e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:24:50 -1133.242456* 0.0015 FIRE: 1 14:24:50 -1133.242457* 0.0014 FIRE: 2 14:24:50 -1133.242459* 0.0012 FIRE: 3 14:24:50 -1133.242461* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507539 Iterations: 120 Function evaluations: 296 Current VFE: 1.5075393764020646 Energy of Supercell: -1139.2000000094415 Unrelaxed Cell Volume: 2794.621532908111 Current Relaxed Cell Volume: 2793.102792367397 Current Relaxation Volume: 1.5187405407141341 Current Cell: [[ 1.40830149e+01 0.00000000e+00 0.00000000e+00] [-1.25529648e-07 1.40830149e+01 0.00000000e+00] [-2.45013819e-07 -5.11591393e-08 1.40830150e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:24:53 -1133.242461* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507539 Iterations: 99 Function evaluations: 251 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:24:54 -1133.242461* 0.0008 FIRE: 1 14:24:54 -1133.242461* 0.0008 FIRE: 2 14:24:54 -1133.242462* 0.0007 FIRE: 3 14:24:54 -1133.242463* 0.0005 FIRE: 4 14:24:54 -1133.242464* 0.0004 FIRE: 5 14:24:54 -1133.242465* 0.0003 FIRE: 6 14:24:54 -1133.242466* 0.0002 FIRE: 7 14:24:54 -1133.242467* 0.0002 FIRE: 8 14:24:54 -1133.242467* 0.0001 FIRE: 9 14:24:54 -1133.242467* 0.0001 FIRE: 10 14:24:54 -1133.242467* 0.0001 FIRE: 11 14:24:54 -1133.242467* 0.0001 FIRE: 12 14:24:54 -1133.242467* 0.0001 FIRE: 13 14:24:54 -1133.242467* 0.0001 FIRE: 14 14:24:54 -1133.242467* 0.0001 FIRE: 15 14:24:54 -1133.242467* 0.0001 FIRE: 16 14:24:54 -1133.242467* 0.0001 FIRE: 17 14:24:54 -1133.242467* 0.0001 FIRE: 18 14:24:54 -1133.242467* 0.0000 FIRE: 19 14:24:54 -1133.242467* 0.0000 FIRE: 20 14:24:54 -1133.242467* 0.0000 Optimization terminated successfully. Current function value: 1.507533 Iterations: 183 Function evaluations: 422 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.507532823380643 Vacancy Formation Energy (unrelaxed): 1.5107772889462012 Unrelaxed Cell Volume: 2794.621532908111 Relaxed Cell Volume: 2793.102792367397 Relaxation Volume: 1.5187405407141341 Relaxed Cell Vector: [14.083007651947593, -1.2568702242754232e-07, 14.083007846175455, -2.4943178292645423e-07, -5.159795094599862e-08, 14.08300809888986] Unrelaxed Cell Vector: [14.085566997528076, 0.0, 14.085566997528076, 0.0, 0.0, 14.085566997528076] Relaxed Cell: [[ 1.40830077e+01 0.00000000e+00 0.00000000e+00] [-1.25687022e-07 1.40830078e+01 0.00000000e+00] [-2.49431783e-07 -5.15979509e-08 1.40830081e+01]] Unrelaxed Cell: [[14.085567 0. 0. ] [ 0. 14.085567 0. ] [ 0. 0. 14.085567]] Supercell Size: 5 Unrelaxed Cell: [[17.60695875 0. 0. ] [ 0. 17.60695875 0. ] [ 0. 0. 17.60695875]] Unrelaxed Cell Vector: [17.606958746910095, 0.0, 17.606958746910095, 0.0, 0.0, 17.606958746910095] Unrelaxed Cell Energy: -2225.0000000184577 Energy of Unrelaxed Cell With Vacancy: -2225.0000000184577 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:00 -2219.039223* 0.0304 FIRE: 1 14:25:00 -2219.039567* 0.0272 FIRE: 2 14:25:00 -2219.040128* 0.0213 FIRE: 3 14:25:00 -2219.040717* 0.0153 FIRE: 4 14:25:00 -2219.041183* 0.0155 FIRE: 5 14:25:00 -2219.041478* 0.0134 FIRE: 6 14:25:00 -2219.041648* 0.0092 FIRE: 7 14:25:00 -2219.041744* 0.0104 FIRE: 8 14:25:00 -2219.041776* 0.0092 FIRE: 9 14:25:00 -2219.041790* 0.0089 FIRE: 10 14:25:00 -2219.041816* 0.0083 FIRE: 11 14:25:00 -2219.041851* 0.0075 FIRE: 12 14:25:00 -2219.041893* 0.0063 FIRE: 13 14:25:00 -2219.041936* 0.0052 FIRE: 14 14:25:00 -2219.041978* 0.0047 FIRE: 15 14:25:00 -2219.042014* 0.0041 FIRE: 16 14:25:00 -2219.042045* 0.0032 FIRE: 17 14:25:00 -2219.042066* 0.0020 FIRE: 18 14:25:00 -2219.042074* 0.0024 FIRE: 19 14:25:01 -2219.042072* 0.0032 FIRE: 20 14:25:01 -2219.042073* 0.0031 FIRE: 21 14:25:01 -2219.042074* 0.0030 FIRE: 22 14:25:01 -2219.042076* 0.0028 FIRE: 23 14:25:01 -2219.042079* 0.0026 FIRE: 24 14:25:01 -2219.042081* 0.0023 FIRE: 25 14:25:01 -2219.042084* 0.0020 FIRE: 26 14:25:01 -2219.042088* 0.0016 FIRE: 27 14:25:01 -2219.042091* 0.0014 FIRE: 28 14:25:01 -2219.042094* 0.0013 FIRE: 29 14:25:01 -2219.042097* 0.0011 FIRE: 30 14:25:01 -2219.042099* 0.0009 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507656 Iterations: 385 Function evaluations: 698 Current VFE: 1.5076560606125895 Energy of Supercell: -2225.0000000184577 Unrelaxed Cell Volume: 5458.245181461159 Current Relaxed Cell Volume: 5456.730931210817 Current Relaxation Volume: 1.5142502503413198 Current Cell: [[ 1.76053303e+01 0.00000000e+00 0.00000000e+00] [-2.32234562e-07 1.76053305e+01 0.00000000e+00] [-1.34548288e-07 4.94340950e-07 1.76053304e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:20 -2219.042344* 0.0016 FIRE: 1 14:25:20 -2219.042345* 0.0014 FIRE: 2 14:25:20 -2219.042346* 0.0011 FIRE: 3 14:25:20 -2219.042347* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507653 Iterations: 132 Function evaluations: 303 Current VFE: 1.5076531372569661 Energy of Supercell: -2225.0000000184577 Unrelaxed Cell Volume: 5458.245181461159 Current Relaxed Cell Volume: 5456.7288039922105 Current Relaxation Volume: 1.5163774689481215 Current Cell: [[ 1.76053285e+01 0.00000000e+00 0.00000000e+00] [-2.35839853e-07 1.76053281e+01 0.00000000e+00] [-1.37134293e-07 4.91572240e-07 1.76053278e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:24 -2219.042347* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507653 Iterations: 107 Function evaluations: 270 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:29 -2219.042347* 0.0007 FIRE: 1 14:25:29 -2219.042347* 0.0007 FIRE: 2 14:25:29 -2219.042348* 0.0006 FIRE: 3 14:25:29 -2219.042348* 0.0004 FIRE: 4 14:25:29 -2219.042349* 0.0003 FIRE: 5 14:25:29 -2219.042350* 0.0002 FIRE: 6 14:25:29 -2219.042351* 0.0002 FIRE: 7 14:25:29 -2219.042352* 0.0002 FIRE: 8 14:25:29 -2219.042352* 0.0001 FIRE: 9 14:25:29 -2219.042353* 0.0001 FIRE: 10 14:25:29 -2219.042353* 0.0001 FIRE: 11 14:25:29 -2219.042353* 0.0001 FIRE: 12 14:25:29 -2219.042353* 0.0001 FIRE: 13 14:25:29 -2219.042353* 0.0001 FIRE: 14 14:25:29 -2219.042353* 0.0001 FIRE: 15 14:25:29 -2219.042353* 0.0000 FIRE: 16 14:25:29 -2219.042353* 0.0000 FIRE: 17 14:25:30 -2219.042353* 0.0000 FIRE: 18 14:25:30 -2219.042353* 0.0000 FIRE: 19 14:25:30 -2219.042353* 0.0000 FIRE: 20 14:25:30 -2219.042353* 0.0000 Optimization terminated successfully. Current function value: 1.507647 Iterations: 170 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5076469374307635 Vacancy Formation Energy (unrelaxed): 1.5107772889468833 Unrelaxed Cell Volume: 5458.245181461159 Relaxed Cell Volume: 5456.7288039922105 Relaxation Volume: 1.5163774689481215 Relaxed Cell Vector: [17.605324324178, -2.39407060864909e-07, 17.605324298347306, -1.408200850795095e-07, 4.843428902471618e-07, 17.6053240314229] Unrelaxed Cell Vector: [17.606958746910095, 0.0, 17.606958746910095, 0.0, 0.0, 17.606958746910095] Relaxed Cell: [[ 1.76053243e+01 0.00000000e+00 0.00000000e+00] [-2.39407061e-07 1.76053243e+01 0.00000000e+00] [-1.40820085e-07 4.84342890e-07 1.76053240e+01]] Unrelaxed Cell: [[17.60695875 0. 0. ] [ 0. 17.60695875 0. ] [ 0. 0. 17.60695875]] Supercell Size: 6 Unrelaxed Cell: [[21.1283505 0. 0. ] [ 0. 21.1283505 0. ] [ 0. 0. 21.1283505]] Unrelaxed Cell Vector: [21.128350496292114, 0.0, 21.128350496292114, 0.0, 0.0, 21.128350496292114] Unrelaxed Cell Energy: -3844.800000032035 Energy of Unrelaxed Cell With Vacancy: -3844.800000032035 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:39 -3838.839223* 0.0304 FIRE: 1 14:25:39 -3838.839567* 0.0272 FIRE: 2 14:25:39 -3838.840128* 0.0213 FIRE: 3 14:25:39 -3838.840717* 0.0153 FIRE: 4 14:25:39 -3838.841183* 0.0155 FIRE: 5 14:25:39 -3838.841478* 0.0134 FIRE: 6 14:25:39 -3838.841648* 0.0092 FIRE: 7 14:25:39 -3838.841744* 0.0104 FIRE: 8 14:25:39 -3838.841777* 0.0092 FIRE: 9 14:25:39 -3838.841791* 0.0089 FIRE: 10 14:25:39 -3838.841817* 0.0083 FIRE: 11 14:25:39 -3838.841853* 0.0075 FIRE: 12 14:25:39 -3838.841895* 0.0063 FIRE: 13 14:25:39 -3838.841940* 0.0052 FIRE: 14 14:25:39 -3838.841983* 0.0047 FIRE: 15 14:25:39 -3838.842022* 0.0041 FIRE: 16 14:25:39 -3838.842055* 0.0032 FIRE: 17 14:25:39 -3838.842081* 0.0020 FIRE: 18 14:25:39 -3838.842095* 0.0024 FIRE: 19 14:25:39 -3838.842100* 0.0032 FIRE: 20 14:25:39 -3838.842100* 0.0031 FIRE: 21 14:25:39 -3838.842102* 0.0030 FIRE: 22 14:25:39 -3838.842104* 0.0028 FIRE: 23 14:25:39 -3838.842107* 0.0026 FIRE: 24 14:25:39 -3838.842110* 0.0023 FIRE: 25 14:25:39 -3838.842114* 0.0020 FIRE: 26 14:25:39 -3838.842117* 0.0016 FIRE: 27 14:25:39 -3838.842121* 0.0013 FIRE: 28 14:25:39 -3838.842125* 0.0013 FIRE: 29 14:25:39 -3838.842129* 0.0011 FIRE: 30 14:25:39 -3838.842133* 0.0010 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507726 Iterations: 268 Function evaluations: 521 Current VFE: 1.507725659290827 Energy of Supercell: -3844.800000032035 Unrelaxed Cell Volume: 9431.84767356489 Current Relaxed Cell Volume: 9430.335357428308 Current Relaxation Volume: 1.512316136580921 Current Cell: [[2.11272202e+01 0.00000000e+00 0.00000000e+00] [1.91902055e-05 2.11272222e+01 0.00000000e+00] [5.41119973e-06 2.28170114e-05 2.11272211e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:57 -3838.842274* 0.0014 FIRE: 1 14:25:57 -3838.842275* 0.0012 FIRE: 2 14:25:57 -3838.842277* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507723 Iterations: 221 Function evaluations: 437 Current VFE: 1.5077227107294675 Energy of Supercell: -3844.800000032035 Unrelaxed Cell Volume: 9431.84767356489 Current Relaxed Cell Volume: 9430.334935716568 Current Relaxation Volume: 1.5127378483211942 Current Cell: [[ 2.11272207e+01 0.00000000e+00 0.00000000e+00] [-2.87329212e-07 2.11272230e+01 0.00000000e+00] [ 3.96716919e-06 -7.82574798e-07 2.11272189e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:26:16 -3838.842277* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507723 Iterations: 131 Function evaluations: 307 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:26:26 -3838.842277* 0.0010 FIRE: 1 14:26:26 -3838.842278* 0.0009 FIRE: 2 14:26:26 -3838.842280* 0.0007 FIRE: 3 14:26:26 -3838.842282* 0.0005 FIRE: 4 14:26:26 -3838.842285* 0.0004 FIRE: 5 14:26:26 -3838.842288* 0.0004 FIRE: 6 14:26:26 -3838.842291* 0.0003 FIRE: 7 14:26:26 -3838.842294* 0.0003 FIRE: 8 14:26:26 -3838.842297* 0.0002 FIRE: 9 14:26:26 -3838.842299* 0.0002 FIRE: 10 14:26:26 -3838.842301* 0.0001 FIRE: 11 14:26:26 -3838.842302* 0.0001 FIRE: 12 14:26:26 -3838.842302* 0.0002 FIRE: 13 14:26:26 -3838.842302* 0.0002 FIRE: 14 14:26:26 -3838.842302* 0.0001 FIRE: 15 14:26:26 -3838.842302* 0.0001 FIRE: 16 14:26:26 -3838.842302* 0.0001 FIRE: 17 14:26:26 -3838.842302* 0.0001 FIRE: 18 14:26:26 -3838.842302* 0.0001 FIRE: 19 14:26:26 -3838.842302* 0.0001 FIRE: 20 14:26:27 -3838.842302* 0.0001 Optimization terminated successfully. Current function value: 1.507698 Iterations: 182 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5076978968827461 Vacancy Formation Energy (unrelaxed): 1.5107772889432454 Unrelaxed Cell Volume: 9431.84767356489 Relaxed Cell Volume: 9430.334935716568 Relaxation Volume: 1.5127378483211942 Relaxed Cell Vector: [21.127216214160484, -2.938882308707375e-07, 21.12721643181243, 3.913330041735458e-06, -7.949369251969136e-07, 21.127215935753593] Unrelaxed Cell Vector: [21.128350496292114, 0.0, 21.128350496292114, 0.0, 0.0, 21.128350496292114] Relaxed Cell: [[ 2.11272162e+01 0.00000000e+00 0.00000000e+00] [-2.93888231e-07 2.11272164e+01 0.00000000e+00] [ 3.91333004e-06 -7.94936925e-07 2.11272159e+01]] Unrelaxed Cell: [[21.1283505 0. 0. ] [ 0. 21.1283505 0. ] [ 0. 0. 21.1283505]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.5107772889462012, 1.5107772889468833, 1.5107772889432454] Formation Energy By Size: [1.507532823380643, 1.5076469374307635, 1.5076978968827461] Relaxation Volume By Size: [1.5187405407141341, 1.5163774689481215, 1.5127378483211942] [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: [1.51077729 1.51077729] Fitting Results: (array([ 1.51077729e+00, -8.94489477e-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: [1.50753282 1.50764694] Fitting Results: (array([ 1.50776666, -0.01496578]), 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: [1.51874054 1.51637747] Fitting Results: (array([1.51389818, 0.30991105]), 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: [1.51077729 1.51077729] Fitting Results: (array([1.51077729e+00, 1.07947135e-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: [1.50764694 1.5076979 ] Fitting Results: (array([ 1.5077679 , -0.01511984]), 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: [1.51637747 1.51273785] Fitting Results: (array([1.50773837, 1.07988744]), 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: [1.51077729 1.51077729 1.51077729] Fitting Results: (array([1.51077729e+00, 2.07778628e-10]), array([4.73911762e-24]), 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: [1.50753282 1.50764694 1.5076979 ] Fitting Results: (array([ 1.50776721, -0.01500495]), array([8.23291855e-14]), 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: [1.51874054 1.51637747 1.51273785] Fitting Results: (array([1.51118903, 0.50571446]), array([2.05649164e-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: [1.51077729 1.51077729 1.51077729] Fitting Results: (array([ 1.51077729e+00, 6.14881789e-09, -2.06252012e-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: [1.50753282 1.50764694 1.5076979 ] Fitting Results: (array([ 1.50776889, -0.01578801, 0.00271848]), 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: [1.51874054 1.51637747 1.51273785] Fitting Results: (array([ 1.50276157, 4.41932092, -13.58666679]), 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: [1.51077729 1.51077729 1.51077729] Fitting Results: (array([ 1.51077729e+00, 3.34349130e-09, -3.98686416e-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: [1.50753282 1.50764694 1.5076979 ] Fitting Results: (array([ 1.5077686 , -0.01541825, 0.00525484]), 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: [1.51874054 1.51637747 1.51273785] Fitting Results: (array([ 1.50421097, 2.57133712, -26.26311097]), 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: [1.51077729 1.51077729 1.51077729] Fitting Results: (array([ 1.51077729e+00, 2.42199036e-09, -1.06304785e-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: [1.50753282 1.50764694 1.5076979 ] Fitting Results: (array([ 1.50776842, -0.0152968 , 0.01401138]), 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: [1.51874054 1.51637747 1.51273785] Fitting Results: (array([ 1.50514476, 1.96430663, -70.02732619]), 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: [[1.5107772889475979, 1.510777288938248], [1.5107772889434865], [1.5107772889306939], [1.5107772889328943], [1.510777288934311]] Formation Energy Fits By Size: [[1.5077666636472822, 1.5077678961299752], [1.5077672057067466], [1.5077688919106937], [1.507768601908415], [1.5077684150700559]] Relaxation Volume Fits By Size: [[1.513898180537878, 1.5077383694380524], [1.5111890277658881], [1.5027615684170006], [1.5042109674768973], [1.5051447647644403]] [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" 1.510777288938248 "source-unit" "eV" "source-std-uncert-value" 2.481384672137325e-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" 3.521391749382019 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391749382019 "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" 4.450000000036837 "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" 3.521391749382019 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521391749382019 "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" 1.5077678961299752 "source-unit" "eV" "source-std-uncert-value" 2.483381904482641e-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" 3.521391749382019 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391749382019 "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" 4.450000000036837 "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" 3.521391749382019 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521391749382019 "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" 1.5077383694380524 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007999477245593247 } "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" 3.521391749382019 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391749382019 "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" ] } } ]