element(s): ['Li'] AFLOW prototype label: A_hP2_194_c 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: ['3.0565', '1.639326'] model name: SNAP_ZuoChenLi_2019quadratic_Li__MO_041269750353_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.0565, 0, 0], [-1.52825, 2.6470066466671, 0], [0, 0, 5.0106]] ========================================= Step Time Energy fmax BFGS: 0 14:59:40 -3.802910 0.1871 BFGS: 1 14:59:40 -3.803832 0.1791 BFGS: 2 14:59:40 -3.809140 0.0913 BFGS: 3 14:59:40 -3.809807 0.0529 BFGS: 4 14:59:40 -3.809882 0.0437 BFGS: 5 14:59:40 -3.810067 0.0394 BFGS: 6 14:59:40 -3.810311 0.0400 BFGS: 7 14:59:40 -3.810565 0.0250 BFGS: 8 14:59:40 -3.810659 0.0071 BFGS: 9 14:59:40 -3.810670 0.0015 BFGS: 10 14:59:40 -3.810670 0.0001 BFGS: 11 14:59:40 -3.810670 0.0000 BFGS: 12 14:59:40 -3.810670 0.0000 BFGS: 13 14:59:40 -3.810670 0.0000 Minimization converged after 13 steps. Maximum force component: 1.5601531511124226e-32 eV/Angstrom Maximum stress component: 3.598684392701905e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[3.0377918645078417, -1.4328565353033824e-17, -1.2976681728738421e-37], [-1.5188959322539208, 2.630804926073486, -4.803886939800581e-37], [-2.2816813674118007e-36, 1.1585077177820404e-35, 4.860500735306294]]) forces = [[-1.56015315e-32 1.08090581e-32 9.98504950e-33] [ 1.56015315e-32 -1.08090581e-32 -9.98504950e-33]] stress = [ 1.69322204e-10 1.69322204e-10 3.59868439e-10 8.03284809e-35 2.34634195e-45 -2.37657428e-26] energy per atom = -0.5568852794270531 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0