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 16:08:57 -55.778118 22.992437 BFGS: 1 16:08:57 -57.779098 16.970020 BFGS: 2 16:08:58 -59.163698 10.695748 BFGS: 3 16:08:58 -59.916365 4.365341 BFGS: 4 16:08:58 -60.159581 3.373246 BFGS: 5 16:08:58 -60.487533 3.186612 BFGS: 6 16:08:58 -60.797064 3.004786 BFGS: 7 16:08:58 -61.088646 2.827624 BFGS: 8 16:08:58 -61.362739 2.654990 BFGS: 9 16:08:58 -61.619791 2.486756 BFGS: 10 16:08:58 -61.860233 2.322798 BFGS: 11 16:08:58 -62.084489 2.162998 BFGS: 12 16:08:58 -62.292967 2.007244 BFGS: 13 16:08:58 -62.486069 1.855430 BFGS: 14 16:08:58 -62.664181 1.707452 BFGS: 15 16:08:58 -62.827683 1.563212 BFGS: 16 16:08:58 -62.976945 1.422615 BFGS: 17 16:08:58 -63.112325 1.285571 BFGS: 18 16:08:58 -63.234175 1.151993 BFGS: 19 16:08:58 -63.342836 1.021796 BFGS: 20 16:08:58 -63.438644 0.894901 BFGS: 21 16:08:58 -63.521924 0.771228 BFGS: 22 16:08:58 -63.592995 0.650702 BFGS: 23 16:08:58 -63.652167 0.533251 BFGS: 24 16:08:58 -63.699745 0.418804 BFGS: 25 16:08:58 -63.736026 0.307294 BFGS: 26 16:08:58 -63.761300 0.198653 BFGS: 27 16:08:58 -63.775850 0.092819 BFGS: 28 16:08:58 -63.780004 0.002260 BFGS: 29 16:08:58 -63.780007 0.000094 BFGS: 30 16:08:58 -63.780007 0.000078 BFGS: 31 16:08:58 -63.780007 0.000035 BFGS: 32 16:08:58 -63.780007 0.000014 BFGS: 33 16:08:58 -63.780007 0.000003 BFGS: 34 16:08:58 -63.780007 0.000000 BFGS: 35 16:08:58 -63.780007 0.000000 BFGS: 36 16:08:59 -63.780007 0.000000 Minimization converged after 36 steps. Maximum force component: 9.934633901847913e-10 eV/Angstrom Maximum stress component: 1.1142375271216752e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.76705685e-31 5.66636098e-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 2.74642701e-31 2.20298478e-01] [1.00000000e+00 9.91848830e-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([[2.7513698713868022, -3.15538256087958e-17, 2.3511052982019887e-37], [-1.3756849356934011, 2.3827562038280945, 1.8125718893505668e-32], [1.9996954522472596e-36, -2.6868456719254486e-30, 36.41689958865992]]) forces = [[-1.80870677e-31 3.13277203e-31 -9.93463390e-10] [ 1.80870677e-31 1.04425734e-31 9.93463390e-10] [ 1.20580452e-31 -2.08851468e-31 -9.93463390e-10] [ 4.22031580e-31 1.04425734e-31 9.93463390e-10] [-1.80870677e-31 3.13277203e-31 -9.93463390e-10] [ 1.80870677e-31 1.04425734e-31 9.93463390e-10] [-6.02902258e-31 4.69915804e-31 -9.93463390e-10] [ 5.42612032e-31 -3.13277203e-31 9.93463390e-10] [-3.01451129e-31 3.13277203e-31 -9.93463390e-10] [ 2.71306016e-31 -2.08851469e-31 9.93463390e-10] [-7.23482709e-31 4.17702937e-31 -9.93463390e-10] [ 7.23482709e-31 -4.17702937e-31 9.93463390e-10]] stress = [-1.11423753e-11 -1.11423753e-11 4.14433764e-21 -1.46885410e-42 -1.22207303e-42 -9.98284388e-27] energy per atom = -5.315000584088774 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0