element(s): ['C'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5124', '1.6642254', '0.062750617'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0.06275062]] spacegroup = 194 cell = [[2.5124, 0, 0], [-1.2562, 2.175802224468, 0], [0, 0, 4.1812]] ========================================= Step Time Energy fmax BFGS: 0 14:31:36 -29.434120 2.294066 BFGS: 1 14:31:36 -28.592221 16.088152 BFGS: 2 14:31:36 -29.464928 0.647308 BFGS: 3 14:31:36 -29.469441 0.466648 BFGS: 4 14:31:36 -29.477698 0.478843 BFGS: 5 14:31:36 -29.479439 0.308713 BFGS: 6 14:31:36 -29.479985 0.031693 BFGS: 7 14:31:36 -29.479993 0.008437 BFGS: 8 14:31:36 -29.479996 0.007797 BFGS: 9 14:31:36 -29.479999 0.009168 BFGS: 10 14:31:36 -29.480000 0.003696 BFGS: 11 14:31:36 -29.480000 0.000433 BFGS: 12 14:31:36 -29.480000 0.000011 BFGS: 13 14:31:36 -29.480000 0.000001 BFGS: 14 14:31:36 -29.480000 0.000000 BFGS: 15 14:31:36 -29.480000 0.000000 Minimization converged after 15 steps. Maximum force component: 1.1331162674821371e-09 eV/Angstrom Maximum stress component: 8.830855367341336e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[0.33333333 0.66666667 0.0625 ] [0.66666666 0.33333334 0.5625 ] [0.66666666 0.33333334 0.9375 ] [0.33333333 0.66666667 0.4375 ]] cellpar = Cell([[2.5222498870917063, 1.2645572947670343e-18, 6.061776471472472e-35], [-1.2611249435458531, 2.1843324769138492, 6.214146215406095e-35], [4.319497710929695e-34, 7.74562602019429e-34, 4.118816818090141]]) forces = [[ 2.40422606e-30 -1.86672904e-30 -1.13311627e-09] [-5.96911299e-30 1.14875633e-30 -1.13311627e-09] [-7.71010428e-30 1.86672904e-30 1.13311627e-09] [ 5.96911299e-30 -1.14875633e-30 1.13311627e-09]] stress = [ 5.18089557e-11 5.18089557e-11 -8.83085537e-11 1.27869220e-32 -3.16394265e-33 -9.33278182e-27] energy per atom = -7.369999999995963 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0