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 16:49:19 -117.959149 0.521335 BFGS: 1 16:49:19 -117.968489 0.329842 BFGS: 2 16:49:19 -117.973675 0.248428 BFGS: 3 16:49:19 -117.976694 0.224965 BFGS: 4 16:49:19 -117.979746 0.193399 BFGS: 5 16:49:19 -117.981398 0.164950 BFGS: 6 16:49:19 -117.985271 0.196610 BFGS: 7 16:49:19 -117.988278 0.133623 BFGS: 8 16:49:19 -117.988847 0.036875 BFGS: 9 16:49:19 -117.988901 0.015777 BFGS: 10 16:49:19 -117.988912 0.014819 BFGS: 11 16:49:19 -117.988942 0.015265 BFGS: 12 16:49:19 -117.988981 0.019903 BFGS: 13 16:49:19 -117.989013 0.014065 BFGS: 14 16:49:19 -117.989023 0.004380 BFGS: 15 16:49:19 -117.989025 0.000414 BFGS: 16 16:49:19 -117.989025 0.000022 BFGS: 17 16:49:19 -117.989025 0.000003 BFGS: 18 16:49:19 -117.989025 0.000000 BFGS: 19 16:49:19 -117.989025 0.000000 Minimization converged after 19 steps. Maximum force component: 5.404694422447854e-10 eV/Angstrom Maximum stress component: 4.355522867393645e-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 = [[3.31685925e-35 0.00000000e+00 4.68750000e-02] [4.05377494e-35 0.00000000e+00 5.46875000e-01] [4.39125506e-35 0.00000000e+00 9.53125000e-01] [2.43417093e-35 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([[2.518213737155754, 8.609198174938836e-19, 1.6003059035721198e-37], [-1.259106868577877, 2.180837068535832, 2.5686481632451452e-37], [2.6809934073627745e-36, -7.465132892873162e-36, 16.448903251599578]]) forces = [[ 2.48315046e-31 7.16823793e-31 3.43241340e-10] [-1.07603187e-30 1.43364759e-31 3.43241340e-10] [-4.96630092e-31 5.73459035e-31 -3.43241340e-10] [-4.96630092e-31 -2.86729517e-31 -3.43241340e-10] [ 9.10488502e-31 -4.30094276e-31 -5.32636506e-10] [-1.15880355e-30 8.60188552e-31 -5.32636506e-10] [-1.15880355e-30 5.73459035e-31 5.32636506e-10] [ 1.65543364e-31 -2.86729517e-31 5.32636506e-10] [-1.28296107e-30 7.88506173e-31 5.40469442e-10] [ 6.62173456e-31 -2.45059042e-46 5.40469442e-10] [-4.13858410e-32 -7.88506173e-31 -5.40469442e-10] [-1.65543364e-30 1.72037710e-30 -5.40469442e-10] [-2.23483541e-30 1.00355331e-30 1.91503253e-10] [ 8.27716820e-31 -2.86729517e-31 1.91503253e-10] [ 9.10488502e-31 -1.00355331e-30 -1.91503253e-10] [-9.93260184e-31 5.73459035e-31 -1.91503253e-10]] stress = [-4.35552287e-11 -4.35552287e-11 -6.14261966e-12 9.16281726e-34 2.46750863e-45 1.36994575e-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