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_ChoiKimSeol_2017_NiMn__MO_348689608050_002 [3.521391771733761] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.08556709 0. 0. ] [ 0. 14.08556709 0. ] [ 0. 0. 14.08556709]] Unrelaxed Cell Vector: [14.085567086935043, 0.0, 14.085567086935043, 0.0, 0.0, 14.085567086935043] Unrelaxed Cell Energy: -1139.2000000094122 Energy of Unrelaxed Cell With Vacancy: -1139.2000000094122 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:26 -1133.239223* 0.0304 FIRE: 1 14:13:26 -1133.239567* 0.0272 FIRE: 2 14:13:26 -1133.240128* 0.0213 FIRE: 3 14:13:26 -1133.240717* 0.0153 FIRE: 4 14:13:26 -1133.241182* 0.0155 FIRE: 5 14:13:26 -1133.241477* 0.0134 FIRE: 6 14:13:26 -1133.241645* 0.0092 FIRE: 7 14:13:26 -1133.241732* 0.0104 FIRE: 8 14:13:26 -1133.241744* 0.0102 FIRE: 9 14:13:26 -1133.241768* 0.0096 FIRE: 10 14:13:26 -1133.241800* 0.0087 FIRE: 11 14:13:26 -1133.241835* 0.0076 FIRE: 12 14:13:26 -1133.241871* 0.0063 FIRE: 13 14:13:26 -1133.241902* 0.0049 FIRE: 14 14:13:26 -1133.241927* 0.0033 FIRE: 15 14:13:26 -1133.241944* 0.0024 FIRE: 16 14:13:26 -1133.241953* 0.0027 FIRE: 17 14:13:26 -1133.241954* 0.0034 FIRE: 18 14:13:26 -1133.241955* 0.0033 FIRE: 19 14:13:26 -1133.241957* 0.0032 FIRE: 20 14:13:26 -1133.241959* 0.0031 FIRE: 21 14:13:26 -1133.241961* 0.0029 FIRE: 22 14:13:26 -1133.241964* 0.0026 FIRE: 23 14:13:26 -1133.241967* 0.0023 FIRE: 24 14:13:26 -1133.241970* 0.0020 FIRE: 25 14:13:26 -1133.241973* 0.0016 FIRE: 26 14:13:26 -1133.241975* 0.0011 FIRE: 27 14:13:26 -1133.241977* 0.0006 Relaxation Completed. Steps: 27 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507544 Iterations: 513 Function evaluations: 863 Current VFE: 1.5075435873238803 Energy of Supercell: -1139.2000000094122 Unrelaxed Cell Volume: 2794.621586124 Current Relaxed Cell Volume: 2793.1048576356557 Current Relaxation Volume: 1.5167284883441425 Current Cell: [[ 1.40830188e+01 0.00000000e+00 0.00000000e+00] [ 3.04977385e-07 1.40830185e+01 0.00000000e+00] [ 4.56713696e-07 -1.89290832e-08 1.40830180e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:31 -1133.242456* 0.0015 FIRE: 1 14:13:31 -1133.242457* 0.0014 FIRE: 2 14:13:31 -1133.242459* 0.0012 FIRE: 3 14:13:31 -1133.242461* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507539 Iterations: 136 Function evaluations: 320 Current VFE: 1.5075393764111595 Energy of Supercell: -1139.2000000094122 Unrelaxed Cell Volume: 2794.621586124 Current Relaxed Cell Volume: 2793.1027843984525 Current Relaxation Volume: 1.5188017255472914 Current Cell: [[ 1.40830152e+01 0.00000000e+00 0.00000000e+00] [ 3.12987705e-07 1.40830148e+01 0.00000000e+00] [ 4.48291106e-07 -1.91828943e-08 1.40830148e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:32 -1133.242461* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507539 Iterations: 88 Function evaluations: 245 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:34 -1133.242461* 0.0008 FIRE: 1 14:13:34 -1133.242461* 0.0008 FIRE: 2 14:13:34 -1133.242462* 0.0007 FIRE: 3 14:13:34 -1133.242463* 0.0005 FIRE: 4 14:13:34 -1133.242464* 0.0004 FIRE: 5 14:13:34 -1133.242465* 0.0003 FIRE: 6 14:13:34 -1133.242466* 0.0002 FIRE: 7 14:13:34 -1133.242467* 0.0002 FIRE: 8 14:13:34 -1133.242467* 0.0001 FIRE: 9 14:13:34 -1133.242467* 0.0001 FIRE: 10 14:13:34 -1133.242467* 0.0001 FIRE: 11 14:13:34 -1133.242467* 0.0001 FIRE: 12 14:13:34 -1133.242467* 0.0001 FIRE: 13 14:13:34 -1133.242467* 0.0001 FIRE: 14 14:13:34 -1133.242467* 0.0001 FIRE: 15 14:13:34 -1133.242467* 0.0001 FIRE: 16 14:13:34 -1133.242467* 0.0001 FIRE: 17 14:13:34 -1133.242467* 0.0001 FIRE: 18 14:13:34 -1133.242467* 0.0000 FIRE: 19 14:13:34 -1133.242467* 0.0000 FIRE: 20 14:13:34 -1133.242467* 0.0000 Optimization terminated successfully. Current function value: 1.507533 Iterations: 173 Function evaluations: 415 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.507532823349493 Vacancy Formation Energy (unrelaxed): 1.5107773203365014 Unrelaxed Cell Volume: 2794.621586124 Relaxed Cell Volume: 2793.1027843984525 Relaxation Volume: 1.5188017255472914 Relaxed Cell Vector: [14.08300780091836, 3.196582860411898e-07, 14.08300782783629, 4.490630623045377e-07, -1.9379103277084112e-08, 14.083007874867072] Unrelaxed Cell Vector: [14.085567086935043, 0.0, 14.085567086935043, 0.0, 0.0, 14.085567086935043] Relaxed Cell: [[ 1.40830078e+01 0.00000000e+00 0.00000000e+00] [ 3.19658286e-07 1.40830078e+01 0.00000000e+00] [ 4.49063062e-07 -1.93791033e-08 1.40830079e+01]] Unrelaxed Cell: [[14.08556709 0. 0. ] [ 0. 14.08556709 0. ] [ 0. 0. 14.08556709]] Supercell Size: 5 Unrelaxed Cell: [[17.60695886 0. 0. ] [ 0. 17.60695886 0. ] [ 0. 0. 17.60695886]] Unrelaxed Cell Vector: [17.606958858668804, 0.0, 17.606958858668804, 0.0, 0.0, 17.606958858668804] Unrelaxed Cell Energy: -2225.0000000182604 Energy of Unrelaxed Cell With Vacancy: -2225.0000000182604 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:36 -2219.039223* 0.0304 FIRE: 1 14:13:36 -2219.039567* 0.0272 FIRE: 2 14:13:36 -2219.040128* 0.0213 FIRE: 3 14:13:36 -2219.040717* 0.0153 FIRE: 4 14:13:36 -2219.041183* 0.0155 FIRE: 5 14:13:36 -2219.041478* 0.0134 FIRE: 6 14:13:36 -2219.041648* 0.0092 FIRE: 7 14:13:36 -2219.041744* 0.0104 FIRE: 8 14:13:36 -2219.041776* 0.0092 FIRE: 9 14:13:36 -2219.041790* 0.0089 FIRE: 10 14:13:36 -2219.041816* 0.0083 FIRE: 11 14:13:36 -2219.041851* 0.0075 FIRE: 12 14:13:36 -2219.041893* 0.0063 FIRE: 13 14:13:36 -2219.041936* 0.0052 FIRE: 14 14:13:36 -2219.041978* 0.0047 FIRE: 15 14:13:36 -2219.042014* 0.0041 FIRE: 16 14:13:36 -2219.042045* 0.0032 FIRE: 17 14:13:36 -2219.042066* 0.0020 FIRE: 18 14:13:36 -2219.042074* 0.0024 FIRE: 19 14:13:36 -2219.042072* 0.0032 FIRE: 20 14:13:36 -2219.042072* 0.0031 FIRE: 21 14:13:36 -2219.042074* 0.0030 FIRE: 22 14:13:36 -2219.042076* 0.0028 FIRE: 23 14:13:36 -2219.042078* 0.0026 FIRE: 24 14:13:36 -2219.042081* 0.0023 FIRE: 25 14:13:36 -2219.042084* 0.0020 FIRE: 26 14:13:36 -2219.042087* 0.0016 FIRE: 27 14:13:36 -2219.042091* 0.0014 FIRE: 28 14:13:36 -2219.042094* 0.0013 FIRE: 29 14:13:36 -2219.042097* 0.0011 FIRE: 30 14:13:36 -2219.042099* 0.0009 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507656 Iterations: 400 Function evaluations: 718 Current VFE: 1.5076560605457416 Energy of Supercell: -2225.0000000182604 Unrelaxed Cell Volume: 5458.245285398431 Current Relaxed Cell Volume: 5456.730978869403 Current Relaxation Volume: 1.514306529028545 Current Cell: [[ 1.76053306e+01 0.00000000e+00 0.00000000e+00] [-2.00454849e-08 1.76053306e+01 0.00000000e+00] [-2.21345103e-08 -6.88373030e-07 1.76053301e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:42 -2219.042344* 0.0016 FIRE: 1 14:13:42 -2219.042345* 0.0014 FIRE: 2 14:13:42 -2219.042346* 0.0011 FIRE: 3 14:13:42 -2219.042347* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507653 Iterations: 142 Function evaluations: 325 Current VFE: 1.5076531371264537 Energy of Supercell: -2225.0000000182604 Unrelaxed Cell Volume: 5458.245285398431 Current Relaxed Cell Volume: 5456.728745223426 Current Relaxation Volume: 1.5165401750055025 Current Cell: [[ 1.76053281e+01 0.00000000e+00 0.00000000e+00] [-2.04202664e-08 1.76053280e+01 0.00000000e+00] [-2.20743558e-08 -6.98749651e-07 1.76053280e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:45 -2219.042347* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507653 Iterations: 101 Function evaluations: 261 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:48 -2219.042347* 0.0007 FIRE: 1 14:13:48 -2219.042347* 0.0007 FIRE: 2 14:13:48 -2219.042348* 0.0006 FIRE: 3 14:13:48 -2219.042348* 0.0004 FIRE: 4 14:13:48 -2219.042349* 0.0003 FIRE: 5 14:13:48 -2219.042350* 0.0002 FIRE: 6 14:13:48 -2219.042351* 0.0002 FIRE: 7 14:13:48 -2219.042352* 0.0002 FIRE: 8 14:13:48 -2219.042352* 0.0001 FIRE: 9 14:13:48 -2219.042353* 0.0001 FIRE: 10 14:13:48 -2219.042353* 0.0001 FIRE: 11 14:13:48 -2219.042353* 0.0001 FIRE: 12 14:13:48 -2219.042353* 0.0001 FIRE: 13 14:13:48 -2219.042353* 0.0001 FIRE: 14 14:13:48 -2219.042353* 0.0001 FIRE: 15 14:13:48 -2219.042353* 0.0000 FIRE: 16 14:13:48 -2219.042353* 0.0000 FIRE: 17 14:13:48 -2219.042353* 0.0000 FIRE: 18 14:13:48 -2219.042353* 0.0000 FIRE: 19 14:13:48 -2219.042353* 0.0000 FIRE: 20 14:13:48 -2219.042353* 0.0000 Optimization terminated successfully. Current function value: 1.507647 Iterations: 182 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5076469372334032 Vacancy Formation Energy (unrelaxed): 1.5107773203376382 Unrelaxed Cell Volume: 5458.245285398431 Relaxed Cell Volume: 5456.728745223426 Relaxation Volume: 1.5165401750055025 Relaxed Cell Vector: [17.60532446911943, -2.022418075025028e-08, 17.605323713142305, -2.223426162093404e-08, -7.171231114697064e-07, 17.605324194285828] Unrelaxed Cell Vector: [17.606958858668804, 0.0, 17.606958858668804, 0.0, 0.0, 17.606958858668804] Relaxed Cell: [[ 1.76053245e+01 0.00000000e+00 0.00000000e+00] [-2.02241808e-08 1.76053237e+01 0.00000000e+00] [-2.22342616e-08 -7.17123111e-07 1.76053242e+01]] Unrelaxed Cell: [[17.60695886 0. 0. ] [ 0. 17.60695886 0. ] [ 0. 0. 17.60695886]] Supercell Size: 6 Unrelaxed Cell: [[21.12835063 0. 0. ] [ 0. 21.12835063 0. ] [ 0. 0. 21.12835063]] Unrelaxed Cell Vector: [21.128350630402565, 0.0, 21.128350630402565, 0.0, 0.0, 21.128350630402565] Unrelaxed Cell Energy: -3844.8000000315255 Energy of Unrelaxed Cell With Vacancy: -3844.8000000315255 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:52 -3838.839223* 0.0304 FIRE: 1 14:13:52 -3838.839567* 0.0272 FIRE: 2 14:13:52 -3838.840128* 0.0213 FIRE: 3 14:13:52 -3838.840717* 0.0153 FIRE: 4 14:13:52 -3838.841183* 0.0155 FIRE: 5 14:13:52 -3838.841478* 0.0134 FIRE: 6 14:13:52 -3838.841648* 0.0092 FIRE: 7 14:13:52 -3838.841744* 0.0104 FIRE: 8 14:13:52 -3838.841777* 0.0092 FIRE: 9 14:13:52 -3838.841791* 0.0089 FIRE: 10 14:13:52 -3838.841817* 0.0083 FIRE: 11 14:13:52 -3838.841853* 0.0075 FIRE: 12 14:13:52 -3838.841895* 0.0063 FIRE: 13 14:13:52 -3838.841940* 0.0052 FIRE: 14 14:13:52 -3838.841983* 0.0047 FIRE: 15 14:13:52 -3838.842021* 0.0041 FIRE: 16 14:13:52 -3838.842055* 0.0032 FIRE: 17 14:13:52 -3838.842081* 0.0020 FIRE: 18 14:13:52 -3838.842095* 0.0024 FIRE: 19 14:13:52 -3838.842099* 0.0032 FIRE: 20 14:13:52 -3838.842100* 0.0031 FIRE: 21 14:13:52 -3838.842102* 0.0030 FIRE: 22 14:13:52 -3838.842104* 0.0028 FIRE: 23 14:13:52 -3838.842107* 0.0026 FIRE: 24 14:13:52 -3838.842110* 0.0023 FIRE: 25 14:13:52 -3838.842114* 0.0020 FIRE: 26 14:13:52 -3838.842117* 0.0016 FIRE: 27 14:13:52 -3838.842121* 0.0013 FIRE: 28 14:13:52 -3838.842125* 0.0013 FIRE: 29 14:13:52 -3838.842129* 0.0011 FIRE: 30 14:13:52 -3838.842133* 0.0010 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507726 Iterations: 270 Function evaluations: 516 Current VFE: 1.5077256514200599 Energy of Supercell: -3844.8000000315255 Unrelaxed Cell Volume: 9431.847853168498 Current Relaxed Cell Volume: 9430.335817877183 Current Relaxation Volume: 1.5120352913145325 Current Cell: [[ 2.11272215e+01 0.00000000e+00 0.00000000e+00] [ 6.54990677e-07 2.11272215e+01 0.00000000e+00] [-5.42841618e-06 -4.99070711e-06 2.11272216e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:00 -3838.842274* 0.0014 FIRE: 1 14:14:00 -3838.842275* 0.0012 FIRE: 2 14:14:00 -3838.842277* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507723 Iterations: 144 Function evaluations: 322 Current VFE: 1.5077227105921338 Energy of Supercell: -3844.8000000315255 Unrelaxed Cell Volume: 9431.847853168498 Current Relaxed Cell Volume: 9430.334645023973 Current Relaxation Volume: 1.5132081445244694 Current Cell: [[ 2.11272211e+01 0.00000000e+00 0.00000000e+00] [ 6.86229542e-07 2.11272202e+01 0.00000000e+00] [-5.53793000e-06 -4.59054645e-06 2.11272207e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:04 -3838.842277* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507723 Iterations: 99 Function evaluations: 261 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:08 -3838.842277* 0.0010 FIRE: 1 14:14:08 -3838.842278* 0.0009 FIRE: 2 14:14:08 -3838.842280* 0.0007 FIRE: 3 14:14:08 -3838.842282* 0.0005 FIRE: 4 14:14:08 -3838.842285* 0.0004 FIRE: 5 14:14:08 -3838.842288* 0.0004 FIRE: 6 14:14:08 -3838.842291* 0.0003 FIRE: 7 14:14:08 -3838.842294* 0.0003 FIRE: 8 14:14:08 -3838.842297* 0.0002 FIRE: 9 14:14:08 -3838.842299* 0.0002 FIRE: 10 14:14:08 -3838.842301* 0.0001 FIRE: 11 14:14:08 -3838.842302* 0.0001 FIRE: 12 14:14:08 -3838.842302* 0.0002 FIRE: 13 14:14:08 -3838.842302* 0.0002 FIRE: 14 14:14:08 -3838.842302* 0.0001 FIRE: 15 14:14:08 -3838.842302* 0.0001 FIRE: 16 14:14:08 -3838.842302* 0.0001 FIRE: 17 14:14:08 -3838.842302* 0.0001 FIRE: 18 14:14:08 -3838.842302* 0.0001 FIRE: 19 14:14:08 -3838.842302* 0.0001 FIRE: 20 14:14:08 -3838.842302* 0.0001 Optimization terminated successfully. Current function value: 1.507698 Iterations: 187 Function evaluations: 440 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5076978966808383 Vacancy Formation Energy (unrelaxed): 1.5107773203376382 Unrelaxed Cell Volume: 9431.847853168498 Relaxed Cell Volume: 9430.334645023973 Relaxation Volume: 1.5132081445244694 Relaxed Cell Vector: [21.127216303085945, 7.080167437448843e-07, 21.127216390124083, -5.423387992733271e-06, -4.706808452252876e-06, 21.127216477697033] Unrelaxed Cell Vector: [21.128350630402565, 0.0, 21.128350630402565, 0.0, 0.0, 21.128350630402565] Relaxed Cell: [[ 2.11272163e+01 0.00000000e+00 0.00000000e+00] [ 7.08016744e-07 2.11272164e+01 0.00000000e+00] [-5.42338799e-06 -4.70680845e-06 2.11272165e+01]] Unrelaxed Cell: [[21.12835063 0. 0. ] [ 0. 21.12835063 0. ] [ 0. 0. 21.12835063]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.5107773203365014, 1.5107773203376382, 1.5107773203376382] Formation Energy By Size: [1.507532823349493, 1.5076469372334032, 1.5076978966808383] Relaxation Volume By Size: [1.5188017255472914, 1.5165401750055025, 1.5132081445244694] [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: [1.51077732 1.51077732] Fitting Results: (array([ 1.51077732e+00, -1.49081573e-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: [1.50753282 1.50764694] Fitting Results: (array([ 1.50776666, -0.01496576]), 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: [1.51880173 1.51654018] Fitting Results: (array([1.5141674 , 0.29659679]), 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: [1.51077732 1.51077732] Fitting Results: (array([ 1.51077732e+00, -4.57569521e-19]), 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: [1.51654018 1.51320814] Fitting Results: (array([1.50863118, 0.98862443]), 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: [1.51077732 1.51077732 1.51077732] Fitting Results: (array([ 1.51077732e+00, -1.11218669e-10]), array([7.71608127e-26]), 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, -0.01500494]), array([8.23510424e-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: [1.51880173 1.51654018 1.51320814] Fitting Results: (array([1.51173251, 0.47257799]), array([1.66118886e-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: [1.51077732 1.51077732 1.51077732] Fitting Results: (array([ 1.51077732e+00, 6.46856165e-10, -2.63176948e-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: [1.50753282 1.50764694 1.5076979 ] Fitting Results: (array([ 1.50776889, -0.01578809, 0.00271884]), 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: [1.51880173 1.51654018 1.51320814] Fitting Results: (array([ 1.50415821, 3.98998953, -12.21121719]), 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: [1.51077732 1.51077732 1.51077732] Fitting Results: (array([ 1.51077732e+00, 2.88897343e-10, -5.08722669e-09]), 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 , -0.01541829, 0.00525554]), 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: [1.51880173 1.51654018 1.51320814] Fitting Results: (array([ 1.50546088, 2.32908683, -23.60435838]), 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: [1.51077732 1.51077732 1.51077732] Fitting Results: (array([ 1.51077732e+00, 1.71314079e-10, -1.35644587e-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: [1.50753282 1.50764694 1.5076979 ] Fitting Results: (array([ 1.50776841, -0.01529682, 0.01401324]), 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: [1.51880173 1.51654018 1.51320814] Fitting Results: (array([ 1.50630014, 1.78350922, -62.93809238]), 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: [[1.51077732033883, 1.5107773203376382], [1.5107773203383064], [1.5107773203366748], [1.5107773203369557], [1.5107773203371353]] Formation Energy Fits By Size: [[1.507766663275538, 1.5077678959218208], [1.5077672054069506], [1.5077688918347112], [1.50776860179394], [1.5077684149307813]] Relaxation Volume Fits By Size: [[1.5141674006665753, 1.5086311795779959], [1.511732509650372], [1.504158206248149], [1.505460875033138], [1.5063001391196453]] [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" 1.5107773203376382 "source-unit" "eV" "source-std-uncert-value" 2.4813911295495948e-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" 3.521391771733761 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391771733761 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391771733761 "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" 3.521391771733761 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521391771733761 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521391771733761 "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" 1.5077678959218208 "source-unit" "eV" "source-std-uncert-value" 2.48338888671501e-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" 3.521391771733761 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391771733761 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391771733761 "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" 3.521391771733761 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521391771733761 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521391771733761 "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" 1.5086311795779959 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00725271961348662 } "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" 3.521391771733761 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391771733761 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391771733761 "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" ] } } ]