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_GW_GaoWeber_2002_SiC__SM_606253546840_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 15:08:08 -55.946277 22.875918 BFGS: 1 15:08:08 -57.935503 16.851700 BFGS: 2 15:08:08 -59.308242 10.577073 BFGS: 3 15:08:08 -60.049084 4.247786 BFGS: 4 15:08:08 -60.278345 3.264874 BFGS: 5 15:08:08 -60.595941 3.087708 BFGS: 6 15:08:08 -60.896020 2.914536 BFGS: 7 15:08:08 -61.178979 2.745286 BFGS: 8 15:08:08 -61.445206 2.579885 BFGS: 9 15:08:08 -61.695082 2.418262 BFGS: 10 15:08:08 -61.928981 2.260345 BFGS: 11 15:08:08 -62.147272 2.106067 BFGS: 12 15:08:08 -62.350314 1.955360 BFGS: 13 15:08:08 -62.538461 1.808156 BFGS: 14 15:08:08 -62.712059 1.664391 BFGS: 15 15:08:08 -62.871451 1.524000 BFGS: 16 15:08:08 -63.016970 1.386919 BFGS: 17 15:08:08 -63.148943 1.253086 BFGS: 18 15:08:08 -63.267693 1.122441 BFGS: 19 15:08:08 -63.373535 0.994923 BFGS: 20 15:08:08 -63.466780 0.870472 BFGS: 21 15:08:08 -63.547730 0.749032 BFGS: 22 15:08:08 -63.616685 0.630544 BFGS: 23 15:08:08 -63.673936 0.514953 BFGS: 24 15:08:08 -63.719771 0.402204 BFGS: 25 15:08:08 -63.754470 0.292242 BFGS: 26 15:08:08 -63.778311 0.185014 BFGS: 27 15:08:08 -63.791563 0.080469 BFGS: 28 15:08:08 -63.794719 0.001794 BFGS: 29 15:08:08 -63.794720 0.000094 BFGS: 30 15:08:08 -63.794720 0.000078 BFGS: 31 15:08:08 -63.794720 0.000021 BFGS: 32 15:08:08 -63.794720 0.000008 BFGS: 33 15:08:08 -63.794720 0.000001 BFGS: 34 15:08:08 -63.794720 0.000000 BFGS: 35 15:08:08 -63.794720 0.000000 Minimization converged after 35 steps. Maximum force component: 1.9983320678172924e-09 eV/Angstrom Maximum stress component: 5.562470218128853e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.86506532e-31 5.60430321e-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 2.71753803e-31 2.20298478e-01] [1.00000000e+00 9.76077608e-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([[2.75003117305117, -2.1920384081827698e-17, -1.6434918128127955e-38], [-1.375015586525585, 2.3815968570614334, 1.8040289993818873e-32], [-2.2895862729044167e-36, -2.686852519080144e-30, 36.41689955463966]]) forces = [[-3.31434901e-31 5.21874627e-32 -1.99833207e-09] [ 3.61565347e-31 -2.08749850e-31 1.99833207e-09] [-2.41043565e-31 1.47437692e-40 -1.99833207e-09] [ 3.61565347e-31 -2.08749850e-31 1.99833207e-09] [-3.61565347e-31 1.47437693e-40 -1.99833207e-09] [ 4.44424072e-31 -2.21796716e-31 1.99833207e-09] [-1.50652228e-32 -2.34843581e-31 -1.99833207e-09] [-3.01304456e-31 1.04374925e-31 1.99833207e-09] [-1.80782673e-31 -1.04374925e-31 -1.99833207e-09] [ 6.02608911e-32 1.04374925e-31 1.99833207e-09] [-2.41043565e-31 1.47437692e-40 -1.99833207e-09] [-3.31434901e-31 2.60937313e-31 1.99833207e-09]] stress = [-5.56247022e-11 -5.56247022e-11 1.67425113e-20 -4.80991973e-42 -1.22267212e-42 -9.66422151e-27] energy per atom = -5.3162266908234646 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0