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 15:50:18 -73.317992 27.1281 BFGS: 1 15:50:18 -75.060492 27.1348 BFGS: 2 15:50:18 -76.604586 26.6807 BFGS: 3 15:50:18 -78.052359 25.6940 BFGS: 4 15:50:18 -79.434607 24.2473 BFGS: 5 15:50:18 -80.729315 21.8036 BFGS: 6 15:50:18 -81.916159 18.4078 BFGS: 7 15:50:18 -82.926675 13.5705 BFGS: 8 15:50:18 -83.655328 7.0294 BFGS: 9 15:50:19 -83.917932 1.6655 BFGS: 10 15:50:19 -83.924809 0.2510 BFGS: 11 15:50:19 -83.924974 0.0064 BFGS: 12 15:50:19 -83.924974 0.0010 BFGS: 13 15:50:20 -83.924974 0.0000 BFGS: 14 15:50:20 -83.924974 0.0000 Minimization converged after 14 steps. Maximum force component: 8.744540779470596e-30 eV/Angstrom Maximum stress component: 9.785408510647052e-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([[3.1999703240158324, 1.5897140644153753e-17, -7.109117724151614e-36], [-1.5999851620079162, 2.7712555919540325, -5.688570045761066e-36], [-1.9790702867400078e-35, 2.1506261135219465e-35, 3.7225657535913625]]) forces = [[-7.80605589e-66 8.48272431e-66 1.46829330e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.04866297e-30 2.91484693e-30 -4.89431098e-31] [-1.68288766e-30 8.74454078e-30 4.89431098e-31]] stress = [-1.49355281e-10 -1.49355281e-10 9.78540851e-10 -3.18617945e-33 1.16396916e-44 5.69735468e-26] energy per atom = -20.981243519457855 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0