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_KimKimJung_2017_NiAlTi__MO_478967255435_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: -1139.20000012211 Energy of Unrelaxed Cell With Vacancy: -1139.20000012211 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:25 -1133.239223* 0.0304 FIRE: 1 14:13:25 -1133.239567* 0.0272 FIRE: 2 14:13:25 -1133.240128* 0.0213 FIRE: 3 14:13:25 -1133.240718* 0.0153 FIRE: 4 14:13:25 -1133.241183* 0.0155 FIRE: 5 14:13:25 -1133.241477* 0.0134 FIRE: 6 14:13:25 -1133.241645* 0.0092 FIRE: 7 14:13:25 -1133.241732* 0.0104 FIRE: 8 14:13:25 -1133.241745* 0.0102 FIRE: 9 14:13:25 -1133.241768* 0.0096 FIRE: 10 14:13:25 -1133.241800* 0.0087 FIRE: 11 14:13:25 -1133.241835* 0.0076 FIRE: 12 14:13:25 -1133.241871* 0.0063 FIRE: 13 14:13:25 -1133.241902* 0.0049 FIRE: 14 14:13:25 -1133.241927* 0.0033 FIRE: 15 14:13:25 -1133.241944* 0.0024 FIRE: 16 14:13:25 -1133.241953* 0.0027 FIRE: 17 14:13:25 -1133.241955* 0.0034 FIRE: 18 14:13:25 -1133.241955* 0.0033 FIRE: 19 14:13:25 -1133.241957* 0.0032 FIRE: 20 14:13:25 -1133.241959* 0.0031 FIRE: 21 14:13:25 -1133.241961* 0.0029 FIRE: 22 14:13:25 -1133.241964* 0.0026 FIRE: 23 14:13:25 -1133.241967* 0.0023 FIRE: 24 14:13:25 -1133.241970* 0.0020 FIRE: 25 14:13:25 -1133.241973* 0.0016 FIRE: 26 14:13:25 -1133.241975* 0.0011 FIRE: 27 14:13:25 -1133.241978* 0.0006 Relaxation Completed. Steps: 27 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507544 Iterations: 525 Function evaluations: 904 Current VFE: 1.507543603470367 Energy of Supercell: -1139.20000012211 Unrelaxed Cell Volume: 2794.621532908111 Current Relaxed Cell Volume: 2793.104896010057 Current Relaxation Volume: 1.5166368980540028 Current Cell: [[ 1.40830187e+01 0.00000000e+00 0.00000000e+00] [ 1.43508678e-07 1.40830183e+01 0.00000000e+00] [-8.50216587e-08 4.98084032e-07 1.40830184e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:34 -1133.242457* 0.0015 FIRE: 1 14:13:34 -1133.242457* 0.0014 FIRE: 2 14:13:34 -1133.242459* 0.0012 FIRE: 3 14:13:34 -1133.242461* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507539 Iterations: 148 Function evaluations: 331 Current VFE: 1.5075393928011636 Energy of Supercell: -1139.20000012211 Unrelaxed Cell Volume: 2794.621532908111 Current Relaxed Cell Volume: 2793.1028048584867 Current Relaxation Volume: 1.5187280496243147 Current Cell: [[ 1.40830148e+01 0.00000000e+00 0.00000000e+00] [ 1.46087928e-07 1.40830152e+01 0.00000000e+00] [-8.71238885e-08 5.12428900e-07 1.40830148e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:38 -1133.242461* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507539 Iterations: 112 Function evaluations: 274 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:40 -1133.242461* 0.0008 FIRE: 1 14:13:40 -1133.242461* 0.0008 FIRE: 2 14:13:40 -1133.242462* 0.0007 FIRE: 3 14:13:40 -1133.242463* 0.0005 FIRE: 4 14:13:40 -1133.242464* 0.0004 FIRE: 5 14:13:40 -1133.242465* 0.0003 FIRE: 6 14:13:40 -1133.242466* 0.0002 FIRE: 7 14:13:40 -1133.242467* 0.0002 FIRE: 8 14:13:40 -1133.242467* 0.0001 FIRE: 9 14:13:40 -1133.242467* 0.0001 FIRE: 10 14:13:40 -1133.242467* 0.0001 FIRE: 11 14:13:40 -1133.242467* 0.0001 FIRE: 12 14:13:40 -1133.242467* 0.0001 FIRE: 13 14:13:40 -1133.242467* 0.0001 FIRE: 14 14:13:40 -1133.242467* 0.0001 FIRE: 15 14:13:40 -1133.242467* 0.0001 FIRE: 16 14:13:40 -1133.242467* 0.0001 FIRE: 17 14:13:40 -1133.242467* 0.0001 FIRE: 18 14:13:40 -1133.242467* 0.0000 FIRE: 19 14:13:40 -1133.242467* 0.0000 FIRE: 20 14:13:40 -1133.242467* 0.0000 Optimization terminated successfully. Current function value: 1.507533 Iterations: 173 Function evaluations: 419 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.507532840051681 Vacancy Formation Energy (unrelaxed): 1.5107772894132268 Unrelaxed Cell Volume: 2794.621532908111 Relaxed Cell Volume: 2793.1028048584867 Relaxation Volume: 1.5187280496243147 Relaxed Cell Vector: [14.08300806900941, 1.4897195373537466e-07, 14.083007610480811, -8.843047566684364e-08, 5.114686959932051e-07, 14.083007954853763] Unrelaxed Cell Vector: [14.085566997528076, 0.0, 14.085566997528076, 0.0, 0.0, 14.085566997528076] Relaxed Cell: [[ 1.40830081e+01 0.00000000e+00 0.00000000e+00] [ 1.48971954e-07 1.40830076e+01 0.00000000e+00] [-8.84304757e-08 5.11468696e-07 1.40830080e+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: -2225.0000002385864 Energy of Unrelaxed Cell With Vacancy: -2225.0000002385864 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:45 -2219.039223* 0.0304 FIRE: 1 14:13:45 -2219.039567* 0.0272 FIRE: 2 14:13:45 -2219.040128* 0.0213 FIRE: 3 14:13:45 -2219.040718* 0.0153 FIRE: 4 14:13:45 -2219.041183* 0.0155 FIRE: 5 14:13:45 -2219.041478* 0.0134 FIRE: 6 14:13:45 -2219.041648* 0.0092 FIRE: 7 14:13:45 -2219.041744* 0.0104 FIRE: 8 14:13:45 -2219.041776* 0.0092 FIRE: 9 14:13:45 -2219.041790* 0.0089 FIRE: 10 14:13:45 -2219.041816* 0.0083 FIRE: 11 14:13:45 -2219.041851* 0.0075 FIRE: 12 14:13:45 -2219.041893* 0.0063 FIRE: 13 14:13:45 -2219.041936* 0.0052 FIRE: 14 14:13:45 -2219.041978* 0.0047 FIRE: 15 14:13:45 -2219.042014* 0.0041 FIRE: 16 14:13:45 -2219.042045* 0.0032 FIRE: 17 14:13:45 -2219.042066* 0.0020 FIRE: 18 14:13:45 -2219.042074* 0.0024 FIRE: 19 14:13:45 -2219.042072* 0.0032 FIRE: 20 14:13:45 -2219.042073* 0.0031 FIRE: 21 14:13:45 -2219.042074* 0.0030 FIRE: 22 14:13:45 -2219.042076* 0.0028 FIRE: 23 14:13:45 -2219.042079* 0.0026 FIRE: 24 14:13:45 -2219.042082* 0.0023 FIRE: 25 14:13:45 -2219.042085* 0.0020 FIRE: 26 14:13:45 -2219.042088* 0.0016 FIRE: 27 14:13:45 -2219.042091* 0.0014 FIRE: 28 14:13:45 -2219.042094* 0.0013 FIRE: 29 14:13:45 -2219.042097* 0.0011 FIRE: 30 14:13:45 -2219.042099* 0.0009 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507656 Iterations: 411 Function evaluations: 729 Current VFE: 1.5076560765651266 Energy of Supercell: -2225.0000002385864 Unrelaxed Cell Volume: 5458.245181461159 Current Relaxed Cell Volume: 5456.730913324332 Current Relaxation Volume: 1.5142681368270132 Current Cell: [[ 1.76053302e+01 0.00000000e+00 0.00000000e+00] [ 5.70510056e-07 1.76053305e+01 0.00000000e+00] [ 2.38880422e-07 -4.32541925e-07 1.76053305e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:58 -2219.042344* 0.0016 FIRE: 1 14:13:58 -2219.042345* 0.0014 FIRE: 2 14:13:58 -2219.042346* 0.0011 FIRE: 3 14:13:58 -2219.042347* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507653 Iterations: 136 Function evaluations: 314 Current VFE: 1.5076531532795343 Energy of Supercell: -2225.0000002385864 Unrelaxed Cell Volume: 5458.245181461159 Current Relaxed Cell Volume: 5456.728759911386 Current Relaxation Volume: 1.5164215497725309 Current Cell: [[ 1.76053287e+01 0.00000000e+00 0.00000000e+00] [ 5.78997455e-07 1.76053277e+01 0.00000000e+00] [ 2.36668020e-07 -4.41740039e-07 1.76053278e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:03 -2219.042347* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507653 Iterations: 96 Function evaluations: 247 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:07 -2219.042347* 0.0007 FIRE: 1 14:14:07 -2219.042347* 0.0007 FIRE: 2 14:14:07 -2219.042348* 0.0006 FIRE: 3 14:14:07 -2219.042349* 0.0004 FIRE: 4 14:14:07 -2219.042350* 0.0003 FIRE: 5 14:14:08 -2219.042350* 0.0002 FIRE: 6 14:14:08 -2219.042351* 0.0002 FIRE: 7 14:14:08 -2219.042352* 0.0002 FIRE: 8 14:14:08 -2219.042353* 0.0001 FIRE: 9 14:14:08 -2219.042353* 0.0001 FIRE: 10 14:14:08 -2219.042353* 0.0001 FIRE: 11 14:14:08 -2219.042353* 0.0001 FIRE: 12 14:14:08 -2219.042353* 0.0001 FIRE: 13 14:14:08 -2219.042353* 0.0001 FIRE: 14 14:14:08 -2219.042353* 0.0001 FIRE: 15 14:14:08 -2219.042353* 0.0000 FIRE: 16 14:14:08 -2219.042353* 0.0000 FIRE: 17 14:14:08 -2219.042353* 0.0000 FIRE: 18 14:14:08 -2219.042353* 0.0000 FIRE: 19 14:14:08 -2219.042353* 0.0000 FIRE: 20 14:14:08 -2219.042353* 0.0000 Optimization terminated successfully. Current function value: 1.507647 Iterations: 181 Function evaluations: 422 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5076469538680612 Vacancy Formation Energy (unrelaxed): 1.5107772894152731 Unrelaxed Cell Volume: 5458.245181461159 Relaxed Cell Volume: 5456.728759911386 Relaxation Volume: 1.5164215497725309 Relaxed Cell Vector: [17.60532379282636, 5.958238564343566e-07, 17.605324492564172, 2.3936851578853994e-07, -4.5317291947705714e-07, 17.605324340651244] Unrelaxed Cell Vector: [17.606958746910095, 0.0, 17.606958746910095, 0.0, 0.0, 17.606958746910095] Relaxed Cell: [[ 1.76053238e+01 0.00000000e+00 0.00000000e+00] [ 5.95823856e-07 1.76053245e+01 0.00000000e+00] [ 2.39368516e-07 -4.53172919e-07 1.76053243e+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: -3844.8000004122277 Energy of Unrelaxed Cell With Vacancy: -3844.8000004122277 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:15 -3838.839223* 0.0304 FIRE: 1 14:14:15 -3838.839567* 0.0272 FIRE: 2 14:14:15 -3838.840128* 0.0213 FIRE: 3 14:14:15 -3838.840718* 0.0153 FIRE: 4 14:14:15 -3838.841183* 0.0155 FIRE: 5 14:14:15 -3838.841478* 0.0134 FIRE: 6 14:14:15 -3838.841649* 0.0092 FIRE: 7 14:14:15 -3838.841745* 0.0104 FIRE: 8 14:14:15 -3838.841777* 0.0092 FIRE: 9 14:14:15 -3838.841791* 0.0089 FIRE: 10 14:14:15 -3838.841817* 0.0083 FIRE: 11 14:14:15 -3838.841853* 0.0075 FIRE: 12 14:14:15 -3838.841896* 0.0063 FIRE: 13 14:14:15 -3838.841940* 0.0052 FIRE: 14 14:14:15 -3838.841983* 0.0047 FIRE: 15 14:14:15 -3838.842022* 0.0041 FIRE: 16 14:14:15 -3838.842056* 0.0032 FIRE: 17 14:14:15 -3838.842081* 0.0020 FIRE: 18 14:14:15 -3838.842096* 0.0024 FIRE: 19 14:14:15 -3838.842100* 0.0032 FIRE: 20 14:14:15 -3838.842101* 0.0031 FIRE: 21 14:14:15 -3838.842102* 0.0030 FIRE: 22 14:14:15 -3838.842104* 0.0028 FIRE: 23 14:14:15 -3838.842107* 0.0026 FIRE: 24 14:14:16 -3838.842111* 0.0023 FIRE: 25 14:14:16 -3838.842114* 0.0020 FIRE: 26 14:14:16 -3838.842118* 0.0016 FIRE: 27 14:14:16 -3838.842121* 0.0013 FIRE: 28 14:14:16 -3838.842125* 0.0013 FIRE: 29 14:14:16 -3838.842129* 0.0011 FIRE: 30 14:14:16 -3838.842133* 0.0010 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507726 Iterations: 376 Function evaluations: 680 Current VFE: 1.5077256657918952 Energy of Supercell: -3844.8000004122277 Unrelaxed Cell Volume: 9431.84767356489 Current Relaxed Cell Volume: 9430.335603664666 Current Relaxation Volume: 1.5120699002236506 Current Cell: [[ 2.11272208e+01 0.00000000e+00 0.00000000e+00] [ 1.64123079e-07 2.11272216e+01 0.00000000e+00] [-1.69011239e-07 -2.53225697e-07 2.11272217e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:33 -3838.842275* 0.0014 FIRE: 1 14:14:33 -3838.842276* 0.0012 FIRE: 2 14:14:33 -3838.842278* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507723 Iterations: 117 Function evaluations: 293 Current VFE: 1.5077227250881151 Energy of Supercell: -3844.8000004122277 Unrelaxed Cell Volume: 9431.84767356489 Current Relaxed Cell Volume: 9430.33447909153 Current Relaxation Volume: 1.5131944733584533 Current Cell: [[ 2.11272206e+01 0.00000000e+00 0.00000000e+00] [ 1.59657333e-07 2.11272203e+01 0.00000000e+00] [-1.73343068e-07 -2.67138746e-07 2.11272207e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:41 -3838.842278* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507723 Iterations: 109 Function evaluations: 263 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:47 -3838.842278* 0.0010 FIRE: 1 14:14:47 -3838.842279* 0.0009 FIRE: 2 14:14:47 -3838.842280* 0.0007 FIRE: 3 14:14:47 -3838.842282* 0.0005 FIRE: 4 14:14:47 -3838.842285* 0.0004 FIRE: 5 14:14:47 -3838.842288* 0.0004 FIRE: 6 14:14:47 -3838.842291* 0.0003 FIRE: 7 14:14:47 -3838.842294* 0.0003 FIRE: 8 14:14:47 -3838.842297* 0.0002 FIRE: 9 14:14:47 -3838.842300* 0.0002 FIRE: 10 14:14:47 -3838.842302* 0.0001 FIRE: 11 14:14:47 -3838.842303* 0.0001 FIRE: 12 14:14:47 -3838.842302* 0.0002 FIRE: 13 14:14:47 -3838.842302* 0.0002 FIRE: 14 14:14:47 -3838.842302* 0.0001 FIRE: 15 14:14:47 -3838.842302* 0.0001 FIRE: 16 14:14:47 -3838.842302* 0.0001 FIRE: 17 14:14:47 -3838.842302* 0.0001 FIRE: 18 14:14:48 -3838.842302* 0.0001 FIRE: 19 14:14:48 -3838.842302* 0.0001 FIRE: 20 14:14:48 -3838.842302* 0.0001 Optimization terminated successfully. Current function value: 1.507698 Iterations: 200 Function evaluations: 454 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5076979127575214 Vacancy Formation Energy (unrelaxed): 1.5107772894129994 Unrelaxed Cell Volume: 9431.84767356489 Relaxed Cell Volume: 9430.33447909153 Relaxation Volume: 1.5131944733584533 Relaxed Cell Vector: [21.127216138510626, 1.6375536841235757e-07, 21.127216230379645, -1.7479251729144383e-07, -2.641845899028264e-07, 21.127216217803365] Unrelaxed Cell Vector: [21.128350496292114, 0.0, 21.128350496292114, 0.0, 0.0, 21.128350496292114] Relaxed Cell: [[ 2.11272161e+01 0.00000000e+00 0.00000000e+00] [ 1.63755368e-07 2.11272162e+01 0.00000000e+00] [-1.74792517e-07 -2.64184590e-07 2.11272162e+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: [1.5107772894132268, 1.5107772894152731, 1.5107772894129994] Formation Energy By Size: [1.507532840051681, 1.5076469538680612, 1.5076979127575214] Relaxation Volume By Size: [1.5187280496243147, 1.5164215497725309, 1.5131944733584533] [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, -2.68429190e-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: [1.50753284 1.50764695] Fitting Results: (array([ 1.50776668, -0.01496575]), 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: [1.51872805 1.51642155] Fitting Results: (array([1.51400162, 0.30249178]), 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, 6.74553132e-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: [1.50764695 1.50769791] Fitting Results: (array([ 1.50776791, -0.01511967]), 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: [1.51642155 1.51319447] Fitting Results: (array([1.50876168, 0.95748421]), 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, -2.86541068e-11]), array([3.08529791e-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: [1.50753284 1.50764695 1.50769791] Fitting Results: (array([ 1.50776722, -0.01500489]), array([8.21836294e-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: [1.51872805 1.51642155 1.51319447] Fitting Results: (array([1.51169703, 0.46905501]), array([1.48814309e-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, 4.76495075e-09, -1.66417120e-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: [1.50753284 1.50764695 1.50769791] Fitting Results: (array([ 1.50776891, -0.01578725, 0.00271608]), 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: [1.51872805 1.51642155 1.51319447] Fitting Results: (array([ 1.50452808, 3.79822541, -11.55771008]), 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, 2.50143648e-09, -3.21685323e-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: [1.50753284 1.50764695 1.50769791] Fitting Results: (array([ 1.50776862, -0.01541782, 0.00525019]), 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: [1.51872805 1.51642155 1.51319447] Fitting Results: (array([ 1.50576104, 2.22620915, -22.34112509]), 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, 1.75791145e-09, -8.57733994e-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: [1.50753284 1.50764695 1.50769791] Fitting Results: (array([ 1.50776843, -0.01529647, 0.01399899]), 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: [1.51872805 1.51642155 1.51319447] Fitting Results: (array([ 1.50655539, 1.7098292 , -59.56983756]), 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: [[1.5107772894174196, 1.5107772894098768], [1.510777289414102], [1.5107772894037808], [1.510777289405556], [1.510777289406699]] Formation Energy Fits By Size: [[1.5077666798393448, 1.507767911232055], [1.5077672214194224], [1.5077689061321258], [1.5077686163863189], [1.5077684297131955]] Relaxation Volume Fits By Size: [[1.514001615501806, 1.5087616760863691], [1.5116970324289913], [1.5045280826513792], [1.5057610365747336], [1.5065553858061833]] [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" 1.5107772894098768 "source-unit" "eV" "source-std-uncert-value" 2.4812330593704995e-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" 4.450000000476994 "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" 1.507767911232055 "source-unit" "eV" "source-std-uncert-value" 2.483226883798768e-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" 4.450000000476994 "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" 1.5087616760863691 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007183984466773549 } "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" ] } } ]