element(s): ['Mo'] AFLOW prototype label: A_hP1_191_a 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: ['2.7779', '0.90949998'] model name: MEAM_LAMMPS_ParkFellingerLenosky_2012_Mo__MO_269937397263_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo'] representative atom coordinates = [[0 0 0]] spacegroup = 191 cell = [[2.7779, 0, 0], [-1.38895, 2.4057319691728, 0], [0, 0, 2.5265]] ========================================= Step Time Energy fmax BFGS: 0 14:38:41 -6.125673 1.7063 BFGS: 1 14:38:41 -6.118587 2.1722 BFGS: 2 14:38:41 -6.149903 0.0393 BFGS: 3 14:38:41 -6.149924 0.0138 BFGS: 4 14:38:41 -6.149929 0.0048 BFGS: 5 14:38:41 -6.149929 0.0006 BFGS: 6 14:38:41 -6.149929 0.0000 BFGS: 7 14:38:41 -6.149929 0.0000 BFGS: 8 14:38:41 -6.149929 0.0000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.504449397985065e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo'] basis = [[0. 0. 0.]] cellpar = Cell([[2.7473018741559168, 2.5238948788502427e-17, -1.0401699965419105e-34], [-1.3736509370779584, 2.3792332148836235, 1.0442925933513996e-34], [4.712901354450888e-35, 7.960293959181484e-35, 2.50264078871628]]) forces = [[0. 0. 0.]] stress = [ 1.18289051e-10 1.18289051e-10 5.50444940e-10 -8.08620899e-35 9.33714992e-36 -1.38946383e-26] energy per atom = -6.149929032649151 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0