element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: SW_LeeHwang_2012LDA_Si__MO_517338295712_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 15:13:46 -135.314414 0.381081 BFGS: 1 15:13:46 -135.342213 0.375947 BFGS: 2 15:13:46 -135.422153 0.341908 BFGS: 3 15:13:46 -135.431134 0.335147 BFGS: 4 15:13:46 -135.471079 0.303321 BFGS: 5 15:13:46 -135.500610 0.273642 BFGS: 6 15:13:46 -135.527060 0.245383 BFGS: 7 15:13:46 -135.554094 0.217873 BFGS: 8 15:13:46 -135.582493 0.227009 BFGS: 9 15:13:46 -135.611827 0.234639 BFGS: 10 15:13:46 -135.641229 0.231173 BFGS: 11 15:13:46 -135.669618 0.217167 BFGS: 12 15:13:46 -135.695777 0.193050 BFGS: 13 15:13:46 -135.718379 0.158878 BFGS: 14 15:13:46 -135.735961 0.113877 BFGS: 15 15:13:46 -135.746714 0.054764 BFGS: 16 15:13:46 -135.748961 0.037802 BFGS: 17 15:13:46 -135.749538 0.026700 BFGS: 18 15:13:46 -135.749914 0.006658 BFGS: 19 15:13:46 -135.749935 0.002235 BFGS: 20 15:13:46 -135.749939 0.000648 BFGS: 21 15:13:46 -135.749939 0.000160 BFGS: 22 15:13:46 -135.749940 0.000040 BFGS: 23 15:13:46 -135.749940 0.000005 BFGS: 24 15:13:46 -135.749940 0.000000 BFGS: 25 15:13:46 -135.749940 0.000000 Minimization converged after 25 steps. Maximum force component: 4.564710140691351e-09 eV/Angstrom Maximum stress component: 9.179421029464671e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 1.91052917e-35 5.00000000e-01] [7.50000000e-01 9.55264587e-36 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.83863486e-01 6.83863486e-01 6.83863486e-01] [3.16136514e-01 3.16136514e-01 6.83863486e-01] [3.16136514e-01 6.83863486e-01 3.16136514e-01] [6.83863486e-01 3.16136514e-01 3.16136514e-01] [1.83863486e-01 1.83863486e-01 8.16136514e-01] [8.16136514e-01 8.16136514e-01 8.16136514e-01] [1.83863486e-01 8.16136514e-01 1.83863486e-01] [8.16136514e-01 1.83863486e-01 1.83863486e-01] [3.16136514e-01 3.16136514e-01 3.16136514e-01] [6.83863486e-01 6.83863486e-01 3.16136514e-01] [6.83863486e-01 3.16136514e-01 6.83863486e-01] [3.16136514e-01 6.83863486e-01 6.83863486e-01] [8.16136514e-01 8.16136514e-01 1.83863486e-01] [1.83863486e-01 1.83863486e-01 1.83863486e-01] [8.16136514e-01 1.83863486e-01 8.16136514e-01] [1.83863486e-01 8.16136514e-01 8.16136514e-01] [0.00000000e+00 3.06480745e-01 1.18118571e-01] [1.75519736e-36 6.93519255e-01 1.18118571e-01] [6.03875015e-37 3.06480745e-01 8.81881429e-01] [2.69874512e-36 6.93519255e-01 8.81881429e-01] [1.18118571e-01 1.43289688e-35 3.06480745e-01] [1.18118571e-01 0.00000000e+00 6.93519255e-01] [8.81881429e-01 9.55264587e-36 3.06480745e-01] [8.81881429e-01 0.00000000e+00 6.93519255e-01] [3.06480745e-01 1.18118571e-01 0.00000000e+00] [6.93519255e-01 1.18118571e-01 0.00000000e+00] [3.06480745e-01 8.81881429e-01 0.00000000e+00] [6.93519255e-01 8.81881429e-01 0.00000000e+00] [8.06480745e-01 5.00000000e-01 3.81881429e-01] [1.93519255e-01 5.00000000e-01 3.81881429e-01] [8.06480745e-01 5.00000000e-01 6.18118571e-01] [1.93519255e-01 5.00000000e-01 6.18118571e-01] [5.00000000e-01 6.18118571e-01 1.93519255e-01] [5.00000000e-01 6.18118571e-01 8.06480745e-01] [5.00000000e-01 3.81881429e-01 1.93519255e-01] [5.00000000e-01 3.81881429e-01 8.06480745e-01] [6.18118571e-01 8.06480745e-01 5.00000000e-01] [6.18118571e-01 1.93519255e-01 5.00000000e-01] [3.81881429e-01 8.06480745e-01 5.00000000e-01] [3.81881429e-01 1.93519255e-01 5.00000000e-01]] cellpar = Cell([[10.080609975410578, -6.358458697502123e-32, -4.398547442033093e-33], [-6.973263739219153e-32, 10.080609975410578, 1.1675992862593173e-18], [-1.8165738051254406e-32, 1.1675992862593581e-18, 10.080609975410578]]) forces = [[ 1.43253519e-64 -2.07088518e-32 -2.39862872e-51] [-1.43253519e-64 2.07088518e-32 2.39862872e-51] [-1.07139149e-63 1.65670815e-31 -4.14177037e-32] [-1.22066482e-63 1.65670815e-31 4.14177037e-32] [-2.07088518e-32 1.91890298e-50 1.65670815e-31] [ 2.07088518e-32 1.91890298e-50 1.65670815e-31] [ 6.06538203e-10 6.06538203e-10 6.06538203e-10] [-6.06538203e-10 -6.06538203e-10 6.06538203e-10] [-6.06538203e-10 6.06538203e-10 -6.06538203e-10] [ 6.06538203e-10 -6.06538203e-10 -6.06538203e-10] [ 6.06538203e-10 6.06538203e-10 -6.06538203e-10] [-6.06538203e-10 -6.06538203e-10 -6.06538203e-10] [ 6.06538203e-10 -6.06538203e-10 6.06538203e-10] [-6.06538203e-10 6.06538203e-10 6.06538203e-10] [-6.06538203e-10 -6.06538203e-10 -6.06538203e-10] [ 6.06538203e-10 6.06538203e-10 -6.06538203e-10] [ 6.06538203e-10 -6.06538203e-10 6.06538203e-10] [-6.06538203e-10 6.06538203e-10 6.06538203e-10] [-6.06538203e-10 -6.06538203e-10 6.06538203e-10] [ 6.06538203e-10 6.06538203e-10 6.06538203e-10] [-6.06538203e-10 6.06538203e-10 -6.06538203e-10] [ 6.06538203e-10 -6.06538203e-10 -6.06538203e-10] [ 1.81592480e-41 -3.81424875e-09 4.56471014e-09] [-2.07088519e-32 3.81424875e-09 4.56471014e-09] [ 2.07088519e-32 -3.81424875e-09 -4.56471014e-09] [-8.28354074e-32 3.81424875e-09 -4.56471014e-09] [ 4.56471014e-09 -4.41810852e-28 -3.81424875e-09] [ 4.56471014e-09 4.41872979e-28 3.81424875e-09] [-4.56471014e-09 -4.41769434e-28 -3.81424875e-09] [-4.56471014e-09 4.41707308e-28 3.81424875e-09] [-3.81424875e-09 4.56471014e-09 5.28713274e-28] [ 3.81424875e-09 4.56471014e-09 5.28754692e-28] [-3.81424875e-09 -4.56471014e-09 -5.28671856e-28] [ 3.81424875e-09 -4.56471014e-09 -5.28754692e-28] [-3.81424875e-09 -5.28713274e-28 -4.56471014e-09] [ 3.81424875e-09 -5.28754692e-28 -4.56471014e-09] [-3.81424875e-09 5.28796109e-28 4.56471014e-09] [ 3.81424875e-09 5.28713274e-28 4.56471014e-09] [-3.84498479e-41 4.56471014e-09 3.81424875e-09] [ 8.28354074e-32 4.56471014e-09 -3.81424875e-09] [ 6.21265556e-32 -4.56471014e-09 3.81424875e-09] [ 3.84498479e-41 -4.56471014e-09 -3.81424875e-09] [ 4.56471014e-09 -3.81424875e-09 -4.41707308e-28] [ 4.56471014e-09 3.81424875e-09 4.41831561e-28] [-4.56471014e-09 -3.81424875e-09 -4.41790143e-28] [-4.56471014e-09 3.81424875e-09 4.41872979e-28]] stress = [-9.17942103e-11 -9.17942103e-11 -9.17942103e-11 5.75862718e-27 1.37160475e-58 7.60647874e-59] energy per atom = -2.951085642562204 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0