element(s): ['Ag'] 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: ['2.933', '1.6373338'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.933, 0, 0], [-1.4665, 2.5400525092998, 0], [0, 0, 4.8023]] ========================================= Step Time Energy fmax BFGS: 0 15:12:56 -26.206924 9.545007 BFGS: 1 15:12:57 -27.262079 4.744209 BFGS: 2 15:12:57 -27.389463 3.509095 BFGS: 3 15:12:57 -27.473265 0.508754 BFGS: 4 15:12:57 -27.475328 0.043457 BFGS: 5 15:12:58 -27.475343 0.000940 BFGS: 6 15:12:58 -27.475343 0.000201 BFGS: 7 15:12:58 -27.475343 0.000037 BFGS: 8 15:12:59 -27.475343 0.000001 BFGS: 9 15:12:59 -27.475343 0.000000 BFGS: 10 15:12:59 -27.475343 0.000000 Minimization converged after 10 steps. Maximum force component: 4.014267112901025e-32 eV/Angstrom Maximum stress component: 1.1591387655890718e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.8204372349772107, 6.668526473337925e-17, -2.947754541111718e-38], [-1.4102186174886053, 2.4425702952698045, -9.970004794910193e-37], [-8.581451504402925e-36, -3.087858044099407e-36, 4.605846594172361]]) forces = [[ 2.31763820e-32 4.01426711e-32 -1.68697580e-68] [-2.31763820e-32 -4.01426711e-32 1.68697580e-68]] stress = [-1.15913877e-10 -1.15913877e-10 1.25382913e-11 4.74773004e-33 6.32562281e-34 -2.50937225e-26] energy per atom = -13.73767159935416 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0