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_CuiGaoCui_2012_LiSi__MO_557492625287_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 15:51:59 -4.902623 0.0537 BFGS: 1 15:51:59 -4.902720 0.0525 BFGS: 2 15:51:59 -4.904701 0.0047 BFGS: 3 15:51:59 -4.904705 0.0060 BFGS: 4 15:51:59 -4.904705 0.0062 BFGS: 5 15:51:59 -4.904711 0.0062 BFGS: 6 15:51:59 -4.904717 0.0052 BFGS: 7 15:51:59 -4.904725 0.0027 BFGS: 8 15:51:59 -4.904728 0.0009 BFGS: 9 15:51:59 -4.904729 0.0002 BFGS: 10 15:51:59 -4.904729 0.0000 BFGS: 11 15:51:59 -4.904729 0.0000 BFGS: 12 15:51:59 -4.904729 0.0000 BFGS: 13 15:51:59 -4.904729 0.0000 Minimization converged after 13 steps. Maximum force component: 7.739111117986667e-33 eV/Angstrom Maximum stress component: 2.5602925428907862e-11 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([[3.075928552224922, 1.0591315616364127e-17, 4.267067441259979e-17], [-1.5379642761124612, 2.6638322664526717, 7.91068962950125e-17], [-3.4347993189479816e-16, 5.124473967951939e-16, 7.53445543983265]]) forces = [[-1.31644953e-34 -2.28015748e-34 -7.73911112e-33] [ 2.63289907e-34 -2.28015748e-34 -4.94506558e-51] [-1.31644953e-34 -2.28015748e-34 -7.73911112e-33]] stress = [-2.56029254e-11 -2.56029254e-11 2.83657224e-12 1.92892774e-26 4.90929595e-27 -4.35755288e-27] energy per atom = -1.6349096656073234 =============================================== 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.