element(s): ['Si'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.657', '0.10135586'] model name: SW_LeeHwang_2012GGA_Si__MO_040570764911_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.10135586 0.10135586 0.10135586]] spacegroup = 206 cell = [[6.657, 0, 0], [0, 6.657, 0], [0, 0, 6.657]] ========================================= Step Time Energy fmax BFGS: 0 17:39:00 -42.602343 0.3067 BFGS: 1 17:39:00 -42.622248 0.2535 BFGS: 2 17:39:00 -42.663272 0.1193 BFGS: 3 17:39:00 -42.664225 0.1133 BFGS: 4 17:39:00 -42.665294 0.1066 BFGS: 5 17:39:00 -42.669587 0.0770 BFGS: 6 17:39:00 -42.674463 0.0669 BFGS: 7 17:39:00 -42.678764 0.0493 BFGS: 8 17:39:00 -42.680161 0.0151 BFGS: 9 17:39:00 -42.680294 0.0017 BFGS: 10 17:39:00 -42.680298 0.0002 BFGS: 11 17:39:00 -42.680298 0.0000 BFGS: 12 17:39:00 -42.680298 0.0000 BFGS: 13 17:39:00 -42.680298 0.0000 Minimization converged after 13 steps. Maximum force component: 4.479520501183586e-10 eV/Angstrom Maximum stress component: 5.0002748221667975e-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'] basis = [[0.0990474 0.0990474 0.0990474] [0.4009526 0.9009526 0.5990474] [0.9009526 0.5990474 0.4009526] [0.5990474 0.4009526 0.9009526] [0.5990474 0.5990474 0.5990474] [0.9009526 0.4009526 0.0990474] [0.4009526 0.0990474 0.9009526] [0.0990474 0.9009526 0.4009526] [0.9009526 0.9009526 0.9009526] [0.5990474 0.0990474 0.4009526] [0.0990474 0.4009526 0.5990474] [0.4009526 0.5990474 0.0990474] [0.4009526 0.4009526 0.4009526] [0.0990474 0.5990474 0.9009526] [0.5990474 0.9009526 0.0990474] [0.9009526 0.0990474 0.5990474]] cellpar = Cell([[6.700457445276907, -2.24682560999088e-37, 0.0], [5.616328718832167e-38, 6.700457445276907, 0.0], [0.0, 0.0, 6.700457445276907]]) forces = [[ 4.4795205e-10 4.4795205e-10 4.4795205e-10] [-4.4795205e-10 -4.4795205e-10 4.4795205e-10] [-4.4795205e-10 4.4795205e-10 -4.4795205e-10] [ 4.4795205e-10 -4.4795205e-10 -4.4795205e-10] [ 4.4795205e-10 4.4795205e-10 4.4795205e-10] [-4.4795205e-10 -4.4795205e-10 4.4795205e-10] [-4.4795205e-10 4.4795205e-10 -4.4795205e-10] [ 4.4795205e-10 -4.4795205e-10 -4.4795205e-10] [-4.4795205e-10 -4.4795205e-10 -4.4795205e-10] [ 4.4795205e-10 4.4795205e-10 -4.4795205e-10] [ 4.4795205e-10 -4.4795205e-10 4.4795205e-10] [-4.4795205e-10 4.4795205e-10 4.4795205e-10] [-4.4795205e-10 -4.4795205e-10 -4.4795205e-10] [ 4.4795205e-10 4.4795205e-10 -4.4795205e-10] [ 4.4795205e-10 -4.4795205e-10 4.4795205e-10] [-4.4795205e-10 4.4795205e-10 4.4795205e-10]] stress = [-5.00027482e-11 -5.00027482e-11 -5.00027482e-11 0.00000000e+00 0.00000000e+00 -2.38915333e-65] energy per atom = -2.6675186053689117 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0