element(s): ['Al', 'N'] AFLOW prototype label: AB_hP4_194_c_d Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.3127', '1.2631992'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'N'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.75 ]] spacegroup = 194 cell = [[3.3127, 0, 0], [-1.65635, 2.8688823551167, 0], [0, 0, 4.1846]] ========================================= Step Time Energy fmax BFGS: 0 12:06:37 -73.317992 27.128099 BFGS: 1 12:06:37 -75.060492 27.134799 BFGS: 2 12:06:37 -76.604586 26.680684 BFGS: 3 12:06:37 -78.052359 25.694041 BFGS: 4 12:06:37 -79.434607 24.247257 BFGS: 5 12:06:37 -80.729315 21.803618 BFGS: 6 12:06:37 -81.916159 18.407768 BFGS: 7 12:06:37 -82.926675 13.570484 BFGS: 8 12:06:37 -83.655328 7.029407 BFGS: 9 12:06:37 -83.917932 1.665500 BFGS: 10 12:06:37 -83.924809 0.250961 BFGS: 11 12:06:37 -83.924974 0.006434 BFGS: 12 12:06:37 -83.924974 0.000971 BFGS: 13 12:06:37 -83.924974 0.000001 BFGS: 14 12:06:37 -83.924974 0.000000 Minimization converged after 14 steps. Maximum force component: 2.5243314864835054e-30 eV/Angstrom Maximum stress component: 9.78540065219075e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'N', 'N'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ] [0.33333333 0.66666667 0.75 ] [0.66666666 0.33333334 0.25 ]] cellpar = Cell([[3.199970324015834, 9.979143726490444e-18, 4.675900858483848e-37], [-1.599985162007917, 2.7712555919540325, 1.5308835848270774e-36], [3.6301143712145065e-36, -1.4511464658505048e-35, 3.7225657535913625]]) forces = [[ 2.52433149e-30 -1.45742346e-30 -9.78862197e-31] [ 2.52433149e-30 -1.45742346e-30 9.78862197e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.49346331e-10 -1.49346331e-10 9.78540065e-10 3.18617945e-33 -3.70919872e-45 -2.72168371e-26] energy per atom = -20.981243519457852 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0