element(s): ['Li'] AFLOW prototype label: A_cP4_213_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0068'] model name: MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li'] representative atom coordinates = [[0.375 0.375 0.375]] spacegroup = 213 cell = [[4.0068, 0, 0], [0, 4.0068, 0], [0, 0, 4.0068]] ========================================= Step Time Energy fmax BFGS: 0 17:38:54 -5.038794 0.641721 BFGS: 1 17:38:54 -5.056238 0.626848 BFGS: 2 17:38:54 -5.144365 0.549129 BFGS: 3 17:38:54 -5.221251 0.476895 BFGS: 4 17:38:54 -5.287690 0.409793 BFGS: 5 17:38:54 -5.344429 0.347495 BFGS: 6 17:38:54 -5.392164 0.289692 BFGS: 7 17:38:54 -5.431547 0.236093 BFGS: 8 17:38:54 -5.463188 0.186426 BFGS: 9 17:38:54 -5.487658 0.140437 BFGS: 10 17:38:54 -5.505491 0.097885 BFGS: 11 17:38:54 -5.517184 0.058547 BFGS: 12 17:38:54 -5.523205 0.022211 BFGS: 13 17:38:54 -5.524279 0.001394 BFGS: 14 17:38:55 -5.524284 0.000036 BFGS: 15 17:38:55 -5.524284 0.000000 BFGS: 16 17:38:55 -5.524284 0.000000 Minimization converged after 16 steps. Maximum force component: 9.449153702277369e-33 eV/Angstrom Maximum stress component: 1.2963865386238633e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li'] basis = [[0.375 0.375 0.375] [0.125 0.625 0.875] [0.625 0.875 0.125] [0.875 0.125 0.625]] cellpar = Cell([[4.59963853913883, 2.5061166484210025e-33, 2.564844888944087e-34], [2.781151367072234e-33, 4.59963853913883, 1.359615629440102e-18], [-2.4243534115655527e-34, 1.359615629440102e-18, 4.59963853913883]]) forces = [[ 7.14173693e-67 1.18114421e-33 3.49136594e-52] [-2.85669477e-66 -4.72457685e-33 -1.39654638e-51] [-4.72457685e-33 2.79309275e-51 9.44915370e-33] [-4.28504216e-66 -7.08686528e-33 -2.09481956e-51]] stress = [-1.29638654e-13 -1.29638654e-13 -1.29638654e-13 1.83318617e-33 1.47566229e-63 -6.75488846e-63] energy per atom = -1.3810709489874138 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0