element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 14:28:57 -83.525382 0.9909 BFGS: 1 14:28:57 -83.552445 0.9209 BFGS: 2 14:28:57 -83.632373 0.6790 BFGS: 3 14:28:57 -83.688525 0.4454 BFGS: 4 14:28:57 -83.721714 0.2197 BFGS: 5 14:28:57 -83.732721 0.0075 BFGS: 6 14:28:57 -83.732734 0.0011 BFGS: 7 14:28:57 -83.732735 0.0006 BFGS: 8 14:28:57 -83.732735 0.0000 BFGS: 9 14:28:57 -83.732735 0.0000 BFGS: 10 14:28:57 -83.732735 0.0000 BFGS: 11 14:28:57 -83.732735 0.0000 Minimization converged after 11 steps. Maximum force component: 2.4820573408650053e-09 eV/Angstrom Maximum stress component: 2.627907624848112e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[4.16300138e-35 0.00000000e+00 2.50000000e-01] [0.00000000e+00 1.38986471e-35 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 8.69164265e-01] [6.66666667e-01 3.33333333e-01 3.69164265e-01] [6.66666667e-01 3.33333333e-01 1.30835735e-01] [3.33333333e-01 6.66666667e-01 6.30835735e-01] [3.33333333e-01 6.66666667e-01 1.30835735e-01] [6.66666667e-01 3.33333333e-01 6.30835735e-01] [6.66666667e-01 3.33333333e-01 8.69164265e-01] [3.33333333e-01 6.66666667e-01 3.69164265e-01]] cellpar = Cell([[2.511934052490761, -2.856743183190442e-18, 1.4597228032916647e-38], [-1.2559670262453806, 2.1753987020881937, 2.915663453663565e-38], [1.975491204985526e-37, 1.5844925847720205e-36, 34.42599993875123]]) forces = [[-1.29008240e-31 8.04415776e-32 5.98350531e-70] [ 8.25652738e-32 -7.15036246e-32 -7.18455744e-70] [ 5.16032961e-33 -8.93795307e-33 -1.19794422e-70] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.06413184e-31 -3.57518123e-31 -2.48205734e-09] [ 3.30261095e-31 -1.14614876e-46 -2.48205734e-09] [-2.06413184e-31 3.57518123e-31 2.48205734e-09] [ 3.30261095e-31 1.13863685e-46 2.48205734e-09] [-4.12826369e-32 -2.14510874e-31 -2.48205734e-09] [-8.25652738e-32 -1.43007249e-31 -2.48205734e-09] [ 1.23847911e-31 7.15036246e-32 2.48205734e-09] [ 2.47695821e-31 -1.43007249e-31 2.48205734e-09]] stress = [ 2.62790762e-12 2.62790762e-12 9.94303595e-21 4.59850117e-43 8.84982045e-44 -2.76016926e-28] energy per atom = -6.977727887566364 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0