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: EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_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 17:49:42 -117.959149 0.521335 BFGS: 1 17:49:42 -117.968489 0.329842 BFGS: 2 17:49:42 -117.973675 0.248428 BFGS: 3 17:49:42 -117.976694 0.224965 BFGS: 4 17:49:42 -117.979746 0.193399 BFGS: 5 17:49:42 -117.981398 0.164950 BFGS: 6 17:49:42 -117.985271 0.196610 BFGS: 7 17:49:42 -117.988278 0.133623 BFGS: 8 17:49:42 -117.988847 0.036875 BFGS: 9 17:49:42 -117.988901 0.015777 BFGS: 10 17:49:42 -117.988912 0.014819 BFGS: 11 17:49:42 -117.988942 0.015265 BFGS: 12 17:49:42 -117.988981 0.019903 BFGS: 13 17:49:42 -117.989013 0.014065 BFGS: 14 17:49:42 -117.989023 0.004380 BFGS: 15 17:49:42 -117.989025 0.000414 BFGS: 16 17:49:42 -117.989025 0.000022 BFGS: 17 17:49:42 -117.989025 0.000003 BFGS: 18 17:49:42 -117.989025 0.000000 BFGS: 19 17:49:42 -117.989025 0.000000 Minimization converged after 19 steps. Maximum force component: 5.405272201646656e-10 eV/Angstrom Maximum stress component: 4.355718010369823e-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 2.25576134e-35 5.46875000e-01] [0.00000000e+00 3.28811680e-35 9.53125000e-01] [6.95182557e-36 0.00000000e+00 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([[2.518213737155753, 1.1937336917741388e-18, 2.166445258425757e-36], [-1.2591068685778766, 2.1808370685358316, 4.3262450432720525e-36], [1.0788065373171894e-35, 2.793422355071228e-35, 16.448903251599578]]) forces = [[-1.65543364e-31 5.82737701e-46 3.43187877e-10] [ 3.31086728e-31 5.82973124e-46 3.43187877e-10] [-2.25080858e-46 -5.82816175e-46 -3.43187877e-10] [-3.31086728e-31 2.86729517e-31 -3.43187877e-10] [ 1.65543364e-31 -9.04472367e-46 -5.32639443e-10] [-1.65543364e-31 2.86729517e-31 -5.32639443e-10] [-3.31086728e-31 9.04393893e-46 5.32639443e-10] [ 3.31086728e-31 -2.86729517e-31 5.32639443e-10] [ 3.31086728e-31 -1.14691807e-30 5.40527220e-10] [ 3.54506492e-46 9.17946198e-46 5.40527220e-10] [ 3.31086728e-31 -9.17789250e-46 -5.40527220e-10] [ 1.32434691e-30 -9.17318405e-46 -5.40527220e-10] [-9.93260184e-31 1.14691807e-30 1.91594116e-10] [ 1.65543364e-31 -2.86729517e-31 1.91594116e-10] [ 3.31086728e-31 -3.25216287e-46 -1.91594116e-10] [-1.48989028e-30 2.86729517e-31 -1.91594116e-10]] stress = [-4.35571801e-11 -4.35571801e-11 -6.14315113e-12 -2.63430996e-33 1.98380813e-34 -5.77819041e-27] 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