element(s): ['C'] AFLOW prototype label: A_hP16_194_e3f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429'] model name: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.04670751] [0.33333333 0.66666667 0.07788125] [0.33333333 0.66666667 0.17123739] [0.33333333 0.66666667 0.79740429]] spacegroup = 194 cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]] ========================================= Step Time Energy fmax BFGS: 0 14:34:00 -117.959149 0.5213 BFGS: 1 14:34:00 -117.968489 0.3298 BFGS: 2 14:34:00 -117.973675 0.2484 BFGS: 3 14:34:00 -117.976694 0.2250 BFGS: 4 14:34:00 -117.979746 0.1934 BFGS: 5 14:34:00 -117.981398 0.1649 BFGS: 6 14:34:00 -117.985271 0.1966 BFGS: 7 14:34:00 -117.988278 0.1336 BFGS: 8 14:34:00 -117.988847 0.0369 BFGS: 9 14:34:00 -117.988901 0.0158 BFGS: 10 14:34:00 -117.988912 0.0148 BFGS: 11 14:34:00 -117.988942 0.0153 BFGS: 12 14:34:00 -117.988981 0.0199 BFGS: 13 14:34:00 -117.989013 0.0141 BFGS: 14 14:34:00 -117.989023 0.0044 BFGS: 15 14:34:00 -117.989025 0.0004 BFGS: 16 14:34:00 -117.989025 0.0000 BFGS: 17 14:34:00 -117.989025 0.0000 BFGS: 18 14:34:00 -117.989025 0.0000 BFGS: 19 14:34:00 -117.989025 0.0000 Minimization converged after 19 steps. Maximum force component: 5.404659415643937e-10 eV/Angstrom Maximum stress component: 4.355614234687013e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 4.68750000e-02] [0.00000000e+00 0.00000000e+00 5.46875000e-01] [4.23335340e-35 4.50337664e-35 9.53125000e-01] [0.00000000e+00 6.49847873e-35 4.53125000e-01] [3.33333333e-01 6.66666667e-01 7.81250000e-02] [6.66666667e-01 3.33333333e-01 5.78125000e-01] [6.66666667e-01 3.33333333e-01 9.21875000e-01] [3.33333333e-01 6.66666667e-01 4.21875000e-01] [3.33333333e-01 6.66666667e-01 1.71875000e-01] [6.66666667e-01 3.33333333e-01 6.71875000e-01] [6.66666667e-01 3.33333333e-01 8.28125000e-01] [3.33333333e-01 6.66666667e-01 3.28125000e-01] [3.33333333e-01 6.66666667e-01 7.96875000e-01] [6.66666667e-01 3.33333333e-01 2.96875000e-01] [6.66666667e-01 3.33333333e-01 2.03125000e-01] [3.33333333e-01 6.66666667e-01 7.03125000e-01]] cellpar = Cell([[2.518213737155754, 1.0380508951684655e-18, -1.0746830590115445e-35], [-1.259106868577877, 2.1808370685358316, -2.0966779266273543e-35], [-6.937440319917105e-35, -2.01439013463247e-34, 16.448903251599578]]) forces = [[ 3.31086728e-31 -4.20328646e-45 3.43238860e-10] [-8.27716820e-31 5.73459035e-31 3.43238860e-10] [-3.31086728e-31 1.43364759e-31 -3.43238860e-10] [ 1.65543364e-31 -2.86729517e-31 -3.43238860e-10] [-4.96630092e-31 2.86729517e-31 -5.32634026e-10] [-2.48315046e-31 -4.30094276e-31 -5.32634026e-10] [-1.65543364e-31 -4.30094276e-31 5.32634026e-10] [ 1.65543364e-31 2.86729517e-31 5.32634026e-10] [ 4.13858410e-32 -3.58411897e-31 5.40465942e-10] [-6.62173456e-31 -5.73459035e-31 5.40465942e-10] [ 1.24157523e-31 3.58411897e-31 -5.40465942e-10] [ 6.62173456e-31 5.73459035e-31 -5.40465942e-10] [ 3.93165490e-31 7.52664983e-31 1.91499753e-10] [-1.65543364e-31 -2.86729517e-31 1.91499753e-10] [ 2.79354427e-31 -1.97126543e-31 -1.91499753e-10] [ 1.48989028e-30 -8.60188552e-31 -1.91499753e-10]] stress = [-4.35561423e-11 -4.35561423e-11 -6.14275579e-12 -4.58140863e-34 -7.93523252e-34 -1.39387330e-26] energy per atom = -7.374314033582715 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0