element(s): ['C'] AFLOW prototype label: A_hP8_194_ef Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5188', '3.2978799', '0.092975226', '0.65554043'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.09297523] [0.33333333 0.66666667 0.65554043]] spacegroup = 194 cell = [[2.5188, 0, 0], [-1.2594, 2.1813447870522, 0], [0, 0, 8.3067]] ========================================= Step Time Energy fmax BFGS: 0 15:41:26 -58.905067 2.3346 BFGS: 1 15:41:26 -58.407114 10.3017 BFGS: 2 15:41:26 -58.919823 2.0323 BFGS: 3 15:41:26 -58.843435 3.4243 BFGS: 4 15:41:26 -58.951367 0.3450 BFGS: 5 15:41:26 -58.952876 0.2738 BFGS: 6 15:41:26 -58.956191 0.3105 BFGS: 7 15:41:26 -58.958446 0.3542 BFGS: 8 15:41:26 -58.959802 0.1652 BFGS: 9 15:41:26 -58.959976 0.0296 BFGS: 10 15:41:26 -58.959986 0.0087 BFGS: 11 15:41:26 -58.959989 0.0084 BFGS: 12 15:41:26 -58.959996 0.0116 BFGS: 13 15:41:26 -58.959999 0.0081 BFGS: 14 15:41:27 -58.960000 0.0021 BFGS: 15 15:41:27 -58.960000 0.0002 BFGS: 16 15:41:27 -58.960000 0.0000 BFGS: 17 15:41:27 -58.960000 0.0000 BFGS: 18 15:41:27 -58.960000 0.0000 BFGS: 19 15:41:27 -58.960000 0.0000 Minimization converged after 19 steps. Maximum force component: 4.3201997534936264e-10 eV/Angstrom Maximum stress component: 3.8434205811814654e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[9.18227771e-35 1.16795159e-34 9.37500000e-02] [0.00000000e+00 5.18004262e-36 5.93750000e-01] [2.81507831e-34 0.00000000e+00 9.06250000e-01] [0.00000000e+00 2.53618713e-35 4.06250000e-01] [3.33333333e-01 6.66666667e-01 6.56250000e-01] [6.66666667e-01 3.33333333e-01 1.56250000e-01] [6.66666667e-01 3.33333333e-01 3.43750000e-01] [3.33333333e-01 6.66666667e-01 8.43750000e-01]] cellpar = Cell([[2.52224988708578, 3.77572755175163e-19, 4.333877214323057e-36], [-1.26112494354289, 2.1843324769087165, 8.723447767951169e-36], [2.734674186795007e-35, 9.712559717493076e-35, 8.23763363618333]]) forces = [[ 3.26435866e-31 -2.69239765e-32 4.32019975e-10] [ 6.63234776e-31 -2.29751266e-30 4.32019975e-10] [ 1.65808694e-30 1.14875633e-30 -4.32019975e-10] [ 2.15551302e-30 -2.87189083e-31 -4.32019975e-10] [-6.63234776e-31 -2.63051173e-45 -2.23096430e-10] [ 8.39406514e-31 -1.02311111e-30 -2.23096430e-10] [ 6.63234776e-31 2.63051173e-45 2.23096430e-10] [ 1.40937390e-30 -1.72313450e-30 2.23096430e-10]] stress = [ 8.88920068e-12 8.88920068e-12 -3.84342058e-11 1.46136251e-32 1.51692248e-44 2.61985532e-27] energy per atom = -7.369999999995967 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0