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_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_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 17:49:30 -117.021725 0.582869 BFGS: 1 17:49:30 -117.035398 0.259866 BFGS: 2 17:49:30 -117.039172 0.239873 BFGS: 3 17:49:30 -117.044386 0.202091 BFGS: 4 17:49:31 -117.047618 0.170493 BFGS: 5 17:49:31 -117.050170 0.137793 BFGS: 6 17:49:31 -117.052830 0.120035 BFGS: 7 17:49:31 -117.055210 0.091468 BFGS: 8 17:49:32 -117.056135 0.044844 BFGS: 9 17:49:32 -117.056284 0.024626 BFGS: 10 17:49:32 -117.056317 0.021756 BFGS: 11 17:49:32 -117.056376 0.020139 BFGS: 12 17:49:32 -117.056482 0.033336 BFGS: 13 17:49:32 -117.056610 0.033359 BFGS: 14 17:49:32 -117.056682 0.016767 BFGS: 15 17:49:32 -117.056697 0.003252 BFGS: 16 17:49:32 -117.056698 0.000164 BFGS: 17 17:49:32 -117.056698 0.000020 BFGS: 18 17:49:32 -117.056698 0.000001 BFGS: 19 17:49:32 -117.056698 0.000000 BFGS: 20 17:49:32 -117.056698 0.000000 Minimization converged after 20 steps. Maximum force component: 1.5868835134824624e-09 eV/Angstrom Maximum stress component: 8.208343703617137e-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 5.21506825e-35 4.68750000e-02] [1.05166243e-34 0.00000000e+00 5.46875000e-01] [2.88947228e-35 0.00000000e+00 9.53125000e-01] [0.00000000e+00 2.95369744e-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([[2.5173811121186533, -1.0705362811329754e-18, -2.3228818413763412e-35], [-1.2586905560593267, 2.180115994101875, -4.6487580498132054e-35], [-1.5157957650016483e-34, -4.351648640818777e-34, 16.44346456749609]]) forces = [[-4.96465886e-31 -1.43317356e-31 2.76827450e-11] [-2.55185806e-46 -7.32604611e-46 2.76827450e-11] [-8.27443143e-32 1.43317356e-31 -2.76827450e-11] [ 5.79210200e-31 1.43317356e-31 -2.76827450e-11] [-9.92931771e-31 2.86634713e-31 -1.08610898e-10] [ 8.27443143e-31 2.86634713e-31 -1.08610898e-10] [-8.27443143e-32 -4.29952069e-31 1.08610898e-10] [-7.03326671e-31 -5.01610747e-31 1.08610898e-10] [-3.30977257e-31 4.19959103e-44 -1.58688351e-09] [ 1.11704824e-30 -2.14976035e-31 -1.58688351e-09] [ 8.27443143e-31 -8.59904138e-31 1.58688351e-09] [-1.65488629e-31 2.86634713e-31 1.58688351e-09] [-1.48939766e-30 8.59904138e-31 1.05348441e-09] [ 9.92931771e-31 5.73269426e-31 1.05348441e-09] [ 1.32390903e-30 -5.73269426e-31 -1.05348441e-09] [-1.57214197e-30 1.43317356e-31 -1.05348441e-09]] stress = [-8.20834370e-11 -8.20834370e-11 -7.15550707e-11 3.66755179e-33 6.35238604e-33 3.84267669e-26] energy per atom = -7.316043623505667 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0