element(s): ['C'] AFLOW prototype label: A_hR4_166_2c Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.467734', '14.757233', '0.94637264', '0.72030293'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.44637264] [0. 0. 0.22030293]] spacegroup = 166 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 36.4169]] ========================================= Step Time Energy fmax BFGS: 0 09:34:49 -55.778118 22.992437 BFGS: 1 09:34:49 -57.779098 16.970020 BFGS: 2 09:34:49 -59.163698 10.695748 BFGS: 3 09:34:49 -59.916365 4.365341 BFGS: 4 09:34:49 -60.159581 3.373246 BFGS: 5 09:34:49 -60.487533 3.186612 BFGS: 6 09:34:49 -60.797064 3.004786 BFGS: 7 09:34:49 -61.088646 2.827624 BFGS: 8 09:34:49 -61.362739 2.654990 BFGS: 9 09:34:49 -61.619791 2.486756 BFGS: 10 09:34:49 -61.860233 2.322798 BFGS: 11 09:34:49 -62.084489 2.162998 BFGS: 12 09:34:49 -62.292967 2.007244 BFGS: 13 09:34:49 -62.486069 1.855430 BFGS: 14 09:34:49 -62.664181 1.707452 BFGS: 15 09:34:49 -62.827683 1.563212 BFGS: 16 09:34:49 -62.976945 1.422615 BFGS: 17 09:34:49 -63.112325 1.285571 BFGS: 18 09:34:49 -63.234175 1.151993 BFGS: 19 09:34:49 -63.342836 1.021796 BFGS: 20 09:34:49 -63.438644 0.894901 BFGS: 21 09:34:49 -63.521924 0.771228 BFGS: 22 09:34:49 -63.592995 0.650702 BFGS: 23 09:34:49 -63.652167 0.533251 BFGS: 24 09:34:49 -63.699745 0.418804 BFGS: 25 09:34:49 -63.736026 0.307294 BFGS: 26 09:34:49 -63.761300 0.198653 BFGS: 27 09:34:49 -63.775850 0.092819 BFGS: 28 09:34:49 -63.780004 0.002260 BFGS: 29 09:34:49 -63.780007 0.000094 BFGS: 30 09:34:49 -63.780007 0.000078 BFGS: 31 09:34:49 -63.780007 0.000035 BFGS: 32 09:34:49 -63.780007 0.000014 BFGS: 33 09:34:49 -63.780007 0.000003 BFGS: 34 09:34:49 -63.780007 0.000000 BFGS: 35 09:34:49 -63.780007 0.000000 BFGS: 36 09:34:49 -63.780007 0.000000 Minimization converged after 36 steps. Maximum force component: 9.934563023143213e-10 eV/Angstrom Maximum stress component: 1.114338717107061e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.79256207e-31 5.59428571e-31 4.46368188e-01] [0.00000000e+00 1.03900403e-16 5.53631812e-01] [6.66666667e-01 3.33333333e-01 7.79701522e-01] [6.66666667e-01 3.33333333e-01 8.86965145e-01] [3.33333333e-01 6.66666667e-01 1.13034855e-01] [3.33333333e-01 6.66666667e-01 2.20298478e-01] [1.14897458e-17 2.78086970e-31 2.20298478e-01] [1.00000000e+00 9.75729865e-31 7.79701522e-01] [6.66666667e-01 3.33333333e-01 5.53631812e-01] [6.66666667e-01 3.33333333e-01 1.13034855e-01] [3.33333333e-01 6.66666667e-01 8.86965145e-01] [3.33333333e-01 6.66666667e-01 4.46368188e-01]] cellpar = Cell([[2.7513698713868004, -4.1379659097251486e-17, 1.847748535613931e-37], [-1.3756849356934002, 2.382756203828093, 1.812575546022814e-32], [-3.3775257956465105e-37, -2.6868467831201898e-30, 36.41689958865992]]) forces = [[ 3.61741355e-31 -4.17702937e-31 -9.93456302e-10] [-2.11015790e-31 5.22128670e-32 9.93456302e-10] [ 4.22031580e-31 -1.04425734e-31 -9.93456302e-10] [-6.02902258e-32 -7.32974214e-41 9.93456302e-10] [ 4.82321806e-31 -4.17702937e-31 -9.93456302e-10] [-4.52176693e-32 7.83193006e-32 9.93456302e-10] [ 1.65798121e-31 -7.83193006e-32 -9.93456302e-10] [-1.20580452e-31 -7.32974205e-41 9.93456302e-10] [ 6.02902258e-32 -2.08851468e-31 -9.93456302e-10] [-1.20580452e-31 -7.32974205e-41 9.93456302e-10] [ 6.02902258e-32 -2.08851468e-31 -9.93456302e-10] [ 1.80870677e-31 -2.08851469e-31 9.93456302e-10]] stress = [-1.11433872e-11 -1.11433872e-11 4.14411590e-21 -8.22161613e-43 -1.31086187e-49 7.87104595e-28] energy per atom = -5.315000584088763 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0