element(s): ['C'] AFLOW prototype label: A_hP12_194_e2f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5213', '4.9308293', '0.18686753', '0.52076763', '0.6450971'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.18686753] [0.33333333 0.66666667 0.52076763] [0.33333333 0.66666667 0.6450971 ]] spacegroup = 194 cell = [[2.5213, 0, 0], [-1.26065, 2.1835098505617, 0], [0, 0, 12.4321]] ========================================= Step Time Energy fmax BFGS: 0 15:26:21 -88.300673 1.033990 BFGS: 1 15:26:21 -88.354659 0.211095 BFGS: 2 15:26:21 -88.358856 0.197711 BFGS: 3 15:26:21 -88.364591 0.160112 BFGS: 4 15:26:21 -88.366441 0.141179 BFGS: 5 15:26:21 -88.371513 0.112107 BFGS: 6 15:26:21 -88.373328 0.086731 BFGS: 7 15:26:21 -88.373909 0.020248 BFGS: 8 15:26:21 -88.373938 0.011054 BFGS: 9 15:26:21 -88.373941 0.009211 BFGS: 10 15:26:21 -88.373944 0.006575 BFGS: 11 15:26:21 -88.373951 0.004934 BFGS: 12 15:26:21 -88.373955 0.003510 BFGS: 13 15:26:21 -88.373957 0.001034 BFGS: 14 15:26:21 -88.373957 0.000186 BFGS: 15 15:26:21 -88.373957 0.000021 BFGS: 16 15:26:21 -88.373957 0.000008 BFGS: 17 15:26:21 -88.373957 0.000002 BFGS: 18 15:26:21 -88.373957 0.000000 BFGS: 19 15:26:21 -88.373957 0.000000 BFGS: 20 15:26:21 -88.373957 0.000000 Minimization converged after 20 steps. Maximum force component: 2.0294083219463137e-09 eV/Angstrom Maximum stress component: 2.204752275904996e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 4.75095834e-36 1.88361196e-01] [5.21129689e-36 5.31473834e-36 6.88361196e-01] [0.00000000e+00 0.00000000e+00 8.11638804e-01] [0.00000000e+00 0.00000000e+00 3.11638804e-01] [3.33333333e-01 6.66666667e-01 5.21215264e-01] [6.66666667e-01 3.33333333e-01 2.12152639e-02] [6.66666667e-01 3.33333333e-01 4.78784736e-01] [3.33333333e-01 6.66666667e-01 9.78784736e-01] [3.33333333e-01 6.66666667e-01 6.44149856e-01] [6.66666667e-01 3.33333333e-01 1.44149856e-01] [6.66666667e-01 3.33333333e-01 3.55850144e-01] [3.33333333e-01 6.66666667e-01 8.55850144e-01]] cellpar = Cell([[2.508271646091292, 5.464423379666996e-19, -1.953190644212885e-38], [-1.254135823045646, 2.172226965107269, 8.305056272427543e-37], [9.65350175665802e-37, 3.2592536127166676e-36, 12.393112964011314]]) forces = [[ 4.12224467e-32 2.49897802e-31 1.34435851e-10] [ 1.64889787e-31 1.42798744e-31 1.34435851e-10] [ 8.24448934e-32 1.07099058e-31 -1.34435851e-10] [ 1.23667340e-31 -2.14198116e-31 -1.34435851e-10] [-4.12224467e-32 -1.42798744e-31 -7.36940856e-10] [-3.74222524e-31 -6.58212961e-32 -7.36940856e-10] [-2.06112233e-32 2.49897802e-31 7.36940856e-10] [ 2.26723457e-31 3.56996860e-32 7.36940856e-10] [-1.44278563e-31 3.56996860e-32 2.02940832e-09] [ 1.64889787e-31 -3.56996860e-32 2.02940832e-09] [ 3.09168350e-31 -1.78498430e-31 -2.02940832e-09] [-8.24448934e-32 7.13993721e-32 -2.02940832e-09]] stress = [ 1.70481818e-10 1.70481818e-10 -2.20475228e-10 -6.10483018e-33 2.11477521e-33 -1.05560210e-25] energy per atom = -7.364496416903406 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0