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 15:55:09 -14.915900 1.340894 BFGS: 1 15:55:09 -14.994905 1.242205 BFGS: 2 15:55:10 -15.168231 0.969021 BFGS: 3 15:55:10 -15.295223 0.673358 BFGS: 4 15:55:10 -15.376042 0.360142 BFGS: 5 15:55:10 -15.411002 0.177705 BFGS: 6 15:55:10 -15.413632 0.156979 BFGS: 7 15:55:10 -15.415560 0.152990 BFGS: 8 15:55:10 -15.422856 0.159079 BFGS: 9 15:55:10 -15.432097 0.189414 BFGS: 10 15:55:10 -15.443599 0.258184 BFGS: 11 15:55:10 -15.452900 0.310194 BFGS: 12 15:55:10 -15.458440 0.313665 BFGS: 13 15:55:10 -15.465871 0.272561 BFGS: 14 15:55:10 -15.472696 0.208226 BFGS: 15 15:55:10 -15.477426 0.123876 BFGS: 16 15:55:10 -15.479250 0.101325 BFGS: 17 15:55:10 -15.480339 0.100869 BFGS: 18 15:55:10 -15.481618 0.109526 BFGS: 19 15:55:10 -15.483850 0.081185 BFGS: 20 15:55:10 -15.484858 0.033122 BFGS: 21 15:55:10 -15.485098 0.007271 BFGS: 22 15:55:10 -15.485111 0.000743 BFGS: 23 15:55:10 -15.485112 0.000048 BFGS: 24 15:55:10 -15.485112 0.000011 BFGS: 25 15:55:11 -15.485112 0.000001 BFGS: 26 15:55:11 -15.485112 0.000000 BFGS: 27 15:55:11 -15.485112 0.000000 Minimization converged after 27 steps. Maximum force component: 7.685133148350315e-10 eV/Angstrom Maximum stress component: 1.0500332947502384e-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([[3.999636783372336, -1.5408666980780947e-17, 2.182520644892839e-36], [-1.999818391686168, 3.4637870603111196, -1.1923225370196549e-36], [-7.765801441855702e-36, 9.169931060951706e-36, 7.379043485771294]]) forces = [[ 1.97197318e-31 -1.13851925e-31 -6.29224168e-10] [-1.97197318e-31 1.13851925e-31 6.29224168e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.15031769e-31 5.69259624e-32 -7.68513315e-10] [ 9.85986592e-32 -5.69259624e-32 7.68513315e-10]] stress = [-2.72409270e-12 -2.72409270e-12 -1.05003329e-11 3.21497756e-34 5.56850447e-34 2.44324360e-29] energy per atom = -3.097022326450241 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0