element(s): ['Co'] AFLOW prototype label: A_tI2_139_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: ['2.9317', '0.99628202'] model name: MEAM_LAMMPS_JeongParkDo_2018_PdCo__MO_101997554790_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co'] representative atom coordinates = [[0 0 0]] spacegroup = 139 cell = [[2.9317, 0, 0], [0, 2.9317, 0], [0, 0, 2.9208]] ========================================= Step Time Energy fmax BFGS: 0 14:58:44 -8.531104 1.452646 BFGS: 1 14:58:44 -8.611808 1.152049 BFGS: 2 14:58:44 -8.719376 0.254924 BFGS: 3 14:58:44 -8.723635 0.058828 BFGS: 4 14:58:44 -8.723798 0.007904 BFGS: 5 14:58:45 -8.723800 0.008884 BFGS: 6 14:58:45 -8.723815 0.011179 BFGS: 7 14:58:45 -8.723822 0.007612 BFGS: 8 14:58:45 -8.723825 0.001977 BFGS: 9 14:58:45 -8.723826 0.000323 BFGS: 10 14:58:45 -8.723826 0.000011 BFGS: 11 14:58:45 -8.723826 0.000001 BFGS: 12 14:58:45 -8.723826 0.000000 BFGS: 13 14:58:45 -8.723826 0.000000 Minimization converged after 13 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.274504912183493e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.807828053602318, 1.408726950077632e-35, 4.395058576167189e-33], [-1.4673426417181253e-35, 2.807828053602319, -1.4618582489478304e-19], [-1.2706907851682058e-35, -1.4558274319678432e-19, 2.807828053505994]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 3.27450491e-11 3.27450491e-11 1.87884612e-11 -1.93610160e-28 4.88573001e-34 -7.07681547e-50] energy per atom = -4.361912754485978 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tI2_139_a, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.