element(s): ['Al', 'Mg', 'Si'] AFLOW prototype label: A2BC2_hP5_164_d_a_d Parameter names: ['a', 'c/a', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0801', '1.6376314', '0.63338121', '0.24334825'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Mg', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.36661879] [0. 0. 0. ] [0.33333333 0.66666667 0.75665175]] spacegroup = 164 cell = [[4.0801, 0, 0], [-2.04005, 3.5334702499809, 0], [0, 0, 6.6817]] ========================================= Step Time Energy fmax BFGS: 0 16:01:02 -14.915900 1.3409 BFGS: 1 16:01:02 -14.994905 1.2422 BFGS: 2 16:01:02 -15.168231 0.9690 BFGS: 3 16:01:02 -15.295223 0.6734 BFGS: 4 16:01:03 -15.376042 0.3601 BFGS: 5 16:01:03 -15.411002 0.1777 BFGS: 6 16:01:03 -15.413632 0.1570 BFGS: 7 16:01:03 -15.415560 0.1530 BFGS: 8 16:01:03 -15.422856 0.1591 BFGS: 9 16:01:03 -15.432097 0.1894 BFGS: 10 16:01:03 -15.443599 0.2582 BFGS: 11 16:01:03 -15.452900 0.3102 BFGS: 12 16:01:03 -15.458440 0.3137 BFGS: 13 16:01:03 -15.465871 0.2726 BFGS: 14 16:01:03 -15.472696 0.2082 BFGS: 15 16:01:03 -15.477426 0.1239 BFGS: 16 16:01:03 -15.479250 0.1013 BFGS: 17 16:01:03 -15.480339 0.1009 BFGS: 18 16:01:03 -15.481618 0.1095 BFGS: 19 16:01:03 -15.483850 0.0812 BFGS: 20 16:01:03 -15.484858 0.0331 BFGS: 21 16:01:03 -15.485098 0.0073 BFGS: 22 16:01:03 -15.485111 0.0007 BFGS: 23 16:01:03 -15.485112 0.0000 BFGS: 24 16:01:03 -15.485112 0.0000 BFGS: 25 16:01:03 -15.485112 0.0000 BFGS: 26 16:01:03 -15.485112 0.0000 BFGS: 27 16:01:04 -15.485112 0.0000 Minimization converged after 27 steps. Maximum force component: 7.685169608985174e-10 eV/Angstrom Maximum stress component: 1.0500550652372876e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Mg', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 3.98547295e-01] [6.66666663e-01 3.33333337e-01 6.01452705e-01] [9.99999997e-01 3.33333340e-09 1.32927013e-16] [3.33333330e-01 6.66666670e-01 7.81363134e-01] [6.66666663e-01 3.33333337e-01 2.18636866e-01]] cellpar = Cell([[3.999636783372334, -1.5373855876948963e-17, -3.2056645967137243e-37], [-1.999818391686167, 3.4637870603111196, -3.990300121629445e-37], [3.660493693910227e-36, 2.4745917969346263e-36, 7.379043485771294]]) forces = [[ 3.28662197e-31 -3.41555774e-31 -6.29231788e-10] [-4.60127076e-31 1.13851925e-31 6.29231788e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.81235250e-46 -2.57725242e-46 -7.68516961e-10] [ 3.81235250e-46 2.57725242e-46 7.68516961e-10]] stress = [-2.72430391e-12 -2.72430391e-12 -1.05005507e-11 -3.21497756e-34 -5.56850447e-34 5.92778934e-28] energy per atom = -3.097022326450242 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0