element(s): ['Li'] AFLOW prototype label: A_hR3_166_ac Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0652442', '7.313745', '0.77781729'] model name: SNAP_ZuoChenLi_2019quadratic_Li__MO_041269750353_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.77781729]] spacegroup = 166 cell = [[3.0652, 0, 0], [-1.5326, 2.6545410676801, 0], [0, 0, 22.4184]] ========================================= Step Time Energy fmax BFGS: 0 15:59:05 -17.109236 0.1534 BFGS: 1 15:59:05 -17.110181 0.1516 BFGS: 2 15:59:05 -17.127994 0.1056 BFGS: 3 15:59:05 -17.137608 0.0491 BFGS: 4 15:59:05 -17.138841 0.0137 BFGS: 5 15:59:05 -17.138872 0.0170 BFGS: 6 15:59:05 -17.138882 0.0173 BFGS: 7 15:59:05 -17.138997 0.0180 BFGS: 8 15:59:05 -17.139075 0.0146 BFGS: 9 15:59:05 -17.139126 0.0087 BFGS: 10 15:59:05 -17.139139 0.0073 BFGS: 11 15:59:05 -17.139149 0.0068 BFGS: 12 15:59:05 -17.139167 0.0062 BFGS: 13 15:59:05 -17.139199 0.0068 BFGS: 14 15:59:05 -17.139234 0.0050 BFGS: 15 15:59:05 -17.139251 0.0018 BFGS: 16 15:59:05 -17.139254 0.0003 BFGS: 17 15:59:05 -17.139254 0.0000 BFGS: 18 15:59:05 -17.139254 0.0000 BFGS: 19 15:59:05 -17.139254 0.0000 BFGS: 20 15:59:05 -17.139254 0.0000 Minimization converged after 20 steps. Maximum force component: 1.2843406651149472e-09 eV/Angstrom Maximum stress component: 5.421302863836899e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 0.00000000e+00 6.50536337e-33] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.12690939e-16 6.15590826e-31 7.77910156e-01] [3.21900509e-17 1.73869165e-31 2.22089844e-01] [6.66666667e-01 3.33333333e-01 1.11243490e-01] [6.66666667e-01 3.33333333e-01 5.55423177e-01] [3.33333333e-01 6.66666667e-01 4.44576823e-01] [3.33333333e-01 6.66666667e-01 8.88756510e-01]] cellpar = Cell([[3.028788757036355, -5.051791768000142e-18, 2.89821015195184e-17], [-1.514394378518178, 2.623008006290178, -2.9343861450827606e-17], [-2.2594531633790633e-16, -1.2597220806122474e-16, 22.02654790027164]]) forces = [[-1.03701955e-33 1.72967058e-51 -9.92311061e-51] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.03701955e-33 1.72967058e-51 -9.92311061e-51] [-1.31745909e-26 -7.34528307e-27 1.28434067e-09] [ 1.31745888e-26 7.34528307e-27 -1.28434067e-09] [-1.31745888e-26 -7.34528307e-27 1.28434067e-09] [ 1.31745847e-26 7.34528667e-27 -1.28434067e-09] [-1.31745930e-26 -7.34528307e-27 1.28434067e-09] [ 1.31745862e-26 7.34528577e-27 -1.28434067e-09]] stress = [ 5.42130286e-11 5.42130286e-11 5.03582823e-11 1.07327087e-26 -1.74844347e-26 7.18420596e-27] energy per atom = -0.5559119067211626 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0