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_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_000 ==== 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 16:45:58 -4.938076 0.349809 BFGS: 1 16:45:58 -4.943059 0.337824 BFGS: 2 16:45:58 -4.983562 0.223831 BFGS: 3 16:45:58 -5.008144 0.120073 BFGS: 4 16:45:58 -5.018256 0.025848 BFGS: 5 16:45:58 -5.018685 0.004946 BFGS: 6 16:45:59 -5.018687 0.006201 BFGS: 7 16:45:59 -5.018688 0.006464 BFGS: 8 16:45:59 -5.018695 0.007058 BFGS: 9 16:45:59 -5.018704 0.006696 BFGS: 10 16:45:59 -5.018718 0.004478 BFGS: 11 16:45:59 -5.018726 0.001555 BFGS: 12 16:45:59 -5.018727 0.000418 BFGS: 13 16:45:59 -5.018728 0.000036 BFGS: 14 16:45:59 -5.018728 0.000005 BFGS: 15 16:45:59 -5.018728 0.000000 BFGS: 16 16:45:59 -5.018728 0.000000 Minimization converged after 16 steps. Maximum force component: 8.25492512388132e-34 eV/Angstrom Maximum stress component: 1.2786624119573201e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li'] basis = [[0. 0. 0. ] [0.66666667 0.33333333 0.33333333] [0.33333333 0.66666667 0.66666667]] cellpar = Cell([[3.21465163411269, -4.000945765702577e-18, 2.266213112162603e-16], [-1.6073258170563451, 2.7839699794587465, 4.2349675477980823e-16], [9.248732199509315e-17, 1.7723230093451918e-15, 7.874256210612778]]) forces = [[-8.25492512e-34 4.76598324e-34 3.37038500e-50] [ 5.50328342e-34 -6.84937001e-52 3.87961573e-50] [-8.25492512e-34 4.76598324e-34 3.37038500e-50]] stress = [-1.27866241e-10 -1.27866241e-10 -5.08614065e-11 -8.37686610e-27 -1.11813707e-26 -1.45822164e-26] energy per atom = -1.6729092082053363 =============================================== 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.