element(s): ['Li'] AFLOW prototype label: A_hR1_166_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: ['3.0399777', '2.4670212'] model name: MEAM_LAMMPS_KimJungLee_2012_LiMg__MO_427397414195_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li'] representative atom coordinates = [[0 0 0]] spacegroup = 166 cell = [[3.04, 0, 0], [-1.52, 2.6327172275047, 0], [0, 0, 7.4997]] ========================================= Step Time Energy fmax BFGS: 0 21:00:15 -4.936191 0.115200 BFGS: 1 21:00:15 -4.936693 0.112147 BFGS: 2 21:00:15 -4.945606 0.024480 BFGS: 3 21:00:15 -4.946008 0.004789 BFGS: 4 21:00:15 -4.946010 0.006012 BFGS: 5 21:00:15 -4.946011 0.006182 BFGS: 6 21:00:16 -4.946017 0.006408 BFGS: 7 21:00:16 -4.946025 0.005566 BFGS: 8 21:00:16 -4.946034 0.003031 BFGS: 9 21:00:16 -4.946038 0.000948 BFGS: 10 21:00:16 -4.946039 0.000200 BFGS: 11 21:00:16 -4.946039 0.000023 BFGS: 12 21:00:16 -4.946039 0.000002 BFGS: 13 21:00:17 -4.946039 0.000000 BFGS: 14 21:00:17 -4.946039 0.000000 Minimization converged after 14 steps. Maximum force component: 5.736806764561069e-32 eV/Angstrom Maximum stress component: 3.1413107969045437e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li'] basis = [[0.00000000e+00 5.73499139e-33 2.67062286e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[3.1092379267042047, 1.3248069889288454e-17, 1.2340572428221216e-16], [-1.5546189633521026, 2.6926790309359006, 2.3483412282677445e-16], [-1.4844280433560595e-16, 1.0755304460481394e-15, 7.616046411217785]]) forces = [[ 1.06456434e-33 -3.68775906e-33 -1.30381972e-32] [ 1.06456434e-33 -1.84387953e-33 -5.73680676e-32] [ 1.06456434e-33 -3.68775906e-33 -1.04305578e-32]] stress = [-3.14131080e-11 -3.14131080e-11 -1.28099954e-12 -3.48777636e-28 -2.26783243e-27 8.56353812e-27] energy per atom = -1.6486796904823873 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR1_166_a, while relaxed is A_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.