element(s): ['Al', 'U'] AFLOW prototype label: A3B_cP4_221_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3394'] model name: MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'U'] representative atom coordinates = [[0. 0.5 0.5] [0. 0. 0. ]] spacegroup = 221 cell = [[4.3394, 0, 0], [0, 4.3394, 0], [0, 0, 4.3394]] ========================================= Step Time Energy fmax BFGS: 0 10:27:18 -16.619690 0.623214 BFGS: 1 10:27:20 -16.635194 0.537347 BFGS: 2 10:27:20 -16.677306 0.011504 BFGS: 3 10:27:20 -16.677323 0.000863 BFGS: 4 10:27:20 -16.677323 0.000001 BFGS: 5 10:27:20 -16.677323 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.7632385699764576e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'U'] basis = [[0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] [0. 0. 0. ]] cellpar = Cell([[4.274395046497803, 1.9215504955100925e-33, 6.913690815621511e-33], [-1.730137821170588e-32, 4.274395046497803, -7.387016888316523e-20], [-1.4459856761334714e-32, -7.387016888311524e-20, 4.274395046497803]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 6.76323857e-12 6.76323857e-12 6.76323857e-12 1.92172688e-28 5.62198779e-35 -2.30422516e-51] energy per atom = -4.169330831073198 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0