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 17:35:36 -135.314414 0.381081 BFGS: 1 17:35:36 -135.342213 0.375947 BFGS: 2 17:35:36 -135.422153 0.341908 BFGS: 3 17:35:36 -135.431134 0.335147 BFGS: 4 17:35:36 -135.471079 0.303321 BFGS: 5 17:35:37 -135.500610 0.273642 BFGS: 6 17:35:37 -135.527060 0.245383 BFGS: 7 17:35:37 -135.554094 0.217873 BFGS: 8 17:35:37 -135.582493 0.227009 BFGS: 9 17:35:37 -135.611827 0.234639 BFGS: 10 17:35:37 -135.641229 0.231173 BFGS: 11 17:35:38 -135.669618 0.217167 BFGS: 12 17:35:38 -135.695777 0.193050 BFGS: 13 17:35:38 -135.718379 0.158878 BFGS: 14 17:35:38 -135.735961 0.113877 BFGS: 15 17:35:38 -135.746714 0.054764 BFGS: 16 17:35:38 -135.748961 0.037802 BFGS: 17 17:35:38 -135.749538 0.026700 BFGS: 18 17:35:38 -135.749914 0.006658 BFGS: 19 17:35:38 -135.749935 0.002235 BFGS: 20 17:35:38 -135.749939 0.000648 BFGS: 21 17:35:39 -135.749939 0.000160 BFGS: 22 17:35:39 -135.749940 0.000040 BFGS: 23 17:35:39 -135.749940 0.000005 BFGS: 24 17:35:39 -135.749940 0.000000 BFGS: 25 17:35:39 -135.749940 0.000000 Minimization converged after 25 steps. Maximum force component: 4.564702814086748e-09 eV/Angstrom Maximum stress component: 9.179407763732906e-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 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [3.67146069e-36 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] [1.57506487e-36 3.06480745e-01 1.18118571e-01] [3.08900983e-36 6.93519255e-01 1.18118571e-01] [0.00000000e+00 3.06480745e-01 8.81881429e-01] [0.00000000e+00 6.93519255e-01 8.81881429e-01] [1.18118571e-01 0.00000000e+00 3.06480745e-01] [1.18118571e-01 0.00000000e+00 6.93519255e-01] [8.81881429e-01 0.00000000e+00 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([[10.08060997541058, -4.5119500818425553e-32, -1.6002929216123504e-32], [-1.1638883833154551e-31, 10.08060997541058, -1.6399192136580366e-17], [1.4559522578115968e-32, -1.6399192136580415e-17, 10.08060997541058]]) forces = [[ 6.21265555e-32 -2.78070393e-64 -9.86256658e-65] [-8.28354074e-32 3.70760524e-64 1.31500888e-64] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.06541733e-10 6.06541733e-10 6.06541733e-10] [-6.06541733e-10 -6.06541733e-10 6.06541733e-10] [-6.06541733e-10 6.06541733e-10 -6.06541733e-10] [ 6.06541733e-10 -6.06541733e-10 -6.06541733e-10] [ 6.06541733e-10 6.06541733e-10 -6.06541733e-10] [-6.06541733e-10 -6.06541733e-10 -6.06541733e-10] [ 6.06541733e-10 -6.06541733e-10 6.06541733e-10] [-6.06541733e-10 6.06541733e-10 6.06541733e-10] [-6.06541733e-10 -6.06541733e-10 -6.06541733e-10] [ 6.06541733e-10 6.06541733e-10 -6.06541733e-10] [ 6.06541733e-10 -6.06541733e-10 6.06541733e-10] [-6.06541733e-10 6.06541733e-10 6.06541733e-10] [-6.06541733e-10 -6.06541733e-10 6.06541733e-10] [ 6.06541733e-10 6.06541733e-10 6.06541733e-10] [-6.06541733e-10 6.06541733e-10 -6.06541733e-10] [ 6.06541733e-10 -6.06541733e-10 -6.06541733e-10] [-3.10632777e-32 -3.81424755e-09 4.56470281e-09] [ 2.84746713e-32 3.81424755e-09 4.56470281e-09] [-5.17721293e-33 -3.81424755e-09 -4.56470281e-09] [-1.03544260e-32 3.81424755e-09 -4.56470281e-09] [ 4.56470281e-09 6.20499761e-27 -3.81424755e-09] [ 4.56470281e-09 -6.20503903e-27 3.81424755e-09] [-4.56470281e-09 6.20501832e-27 -3.81424755e-09] [-4.56470281e-09 -6.20503903e-27 3.81424755e-09] [-3.81424755e-09 4.56470281e-09 -7.42592782e-27] [ 3.81424755e-09 4.56470281e-09 -7.42588900e-27] [-3.81424755e-09 -4.56470281e-09 7.42586829e-27] [ 3.81424755e-09 -4.56470281e-09 7.42586311e-27] [-3.81424755e-09 7.42592524e-27 -4.56470281e-09] [ 3.81424755e-09 7.42588382e-27 -4.56470281e-09] [-3.81424755e-09 -7.42584240e-27 4.56470281e-09] [ 3.81424755e-09 -7.42588382e-27 4.56470281e-09] [-4.71942507e-41 4.56470281e-09 3.81424755e-09] [-6.21265556e-32 4.56470281e-09 -3.81424755e-09] [ 5.82121600e-41 -4.56470281e-09 3.81424755e-09] [ 2.07088519e-32 -4.56470281e-09 -3.81424755e-09] [ 4.56470281e-09 -3.81424755e-09 6.20505974e-27] [ 4.56470281e-09 3.81424755e-09 -6.20503903e-27] [-4.56470281e-09 -3.81424755e-09 6.20508045e-27] [-4.56470281e-09 3.81424755e-09 -6.20503903e-27]] stress = [-9.17940776e-11 -9.17940776e-11 -9.17940776e-11 -2.70543175e-29 1.23052187e-59 -1.22222687e-58] 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