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: EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_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 15:06:43 -86.858621 2.719106 BFGS: 1 15:06:43 -87.062864 2.539110 BFGS: 2 15:06:43 -87.305275 2.309451 BFGS: 3 15:06:43 -87.524830 2.081989 BFGS: 4 15:06:43 -87.721745 1.856630 BFGS: 5 15:06:43 -87.896226 1.633285 BFGS: 6 15:06:43 -88.048469 1.411865 BFGS: 7 15:06:43 -88.178663 1.192284 BFGS: 8 15:06:43 -88.286988 0.974456 BFGS: 9 15:06:43 -88.373613 0.758300 BFGS: 10 15:06:43 -88.438704 0.543733 BFGS: 11 15:06:44 -88.482413 0.330676 BFGS: 12 15:06:44 -88.504888 0.119052 BFGS: 13 15:06:44 -88.508252 0.000601 BFGS: 14 15:06:44 -88.508252 0.000019 BFGS: 15 15:06:44 -88.508252 0.000019 BFGS: 16 15:06:44 -88.508252 0.000094 BFGS: 17 15:06:44 -88.508252 0.000173 BFGS: 18 15:06:44 -88.508252 0.000272 BFGS: 19 15:06:44 -88.508252 0.000285 BFGS: 20 15:06:44 -88.508252 0.000166 BFGS: 21 15:06:44 -88.508252 0.000036 BFGS: 22 15:06:44 -88.508252 0.000002 BFGS: 23 15:06:44 -88.508252 0.000000 BFGS: 24 15:06:44 -88.508252 0.000000 BFGS: 25 15:06:44 -88.508252 0.000000 Minimization converged after 25 steps. Maximum force component: 7.487899332570468e-12 eV/Angstrom Maximum stress component: 5.4846939012939154e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.90521560e-31 5.69496235e-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 2.75776856e-31 2.20298478e-01] [1.00000000e+00 9.85921249e-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([[2.594606525459695, 1.212097148189773e-17, 8.236483139646428e-37], [-1.2973032627298475, 2.2469951638729726, 8.110551672999089e-33], [7.686408851445491e-36, -2.6868152379394993e-30, 36.416898413716595]]) forces = [[-1.36452243e-30 7.87807395e-31 -7.48789933e-12] [ 1.02339183e-30 -9.84759244e-31 7.48789933e-12] [-1.59194284e-30 3.93903698e-31 -7.48789933e-12] [ 1.36452243e-30 -7.87807395e-31 7.48789933e-12] [-1.81936325e-30 5.52443876e-43 -7.48789933e-12] [ 7.60436982e-31 -5.90855546e-31 7.48789933e-12] [ 1.18685024e-30 -3.93903698e-31 -7.48789933e-12] [ 6.82261217e-31 -7.87807395e-31 7.48789933e-12] [ 5.68551015e-31 1.96951849e-31 -7.48789933e-12] [ 4.54840812e-31 -7.87807395e-31 7.48789933e-12] [ 4.54840812e-31 5.52454500e-43 -7.48789933e-12] [ 2.27420406e-31 -5.52451313e-43 7.48789933e-12]] stress = [-5.48469390e-11 -5.48469390e-11 1.58314736e-22 3.26850484e-38 2.83095867e-38 2.23249666e-26] energy per atom = -7.375687694255819 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0