element(s): ['Mo'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.028'] model name: MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.028, 0, 0], [0, 4.028, 0], [0, 0, 4.028]] ========================================= Step Time Energy fmax BFGS: 0 17:05:36 -26.505682 0.9132 BFGS: 1 17:05:36 -26.537168 0.6943 BFGS: 2 17:05:36 -26.577522 0.0592 BFGS: 3 17:05:36 -26.577794 0.0034 BFGS: 4 17:05:36 -26.577795 0.0000 BFGS: 5 17:05:36 -26.577795 0.0000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.465279582663742e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'Mo'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.58114262e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.93740549e-34]] cellpar = Cell([[3.9763074004522587, 4.139720228608782e-33, 2.744027908940739e-33], [5.0105612979941135e-33, 3.9763074004522587, -9.640127721873758e-18], [1.0177369063307971e-33, -9.640127721873754e-18, 3.9763074004522587]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.46527958e-10 -2.46527958e-10 -2.46527958e-10 -1.76689813e-26 -2.67980543e-34 1.41918235e-50] energy per atom = -6.6444486358652 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0