element(s): ['Ti'] 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: ['3.0022', '1.5915662'] model name: EAM_Dynamo_MendelevUnderwoodAckland_2016pot1_Ti__MO_143373446649_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ti'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.0022, 0, 0], [-1.5011, 2.5999814672416, 0], [0, 0, 4.7782]] ========================================= Step Time Energy fmax BFGS: 0 13:54:07 -10.676920 0.2169 BFGS: 1 13:54:07 -10.678314 0.1973 BFGS: 2 13:54:07 -10.685852 0.3635 BFGS: 3 13:54:07 -10.685707 0.1632 BFGS: 4 13:54:07 -10.689345 0.1244 BFGS: 5 13:54:07 -10.683993 0.4338 BFGS: 6 13:54:07 -10.690505 0.0759 BFGS: 7 13:54:07 -10.690800 0.0439 BFGS: 8 13:54:07 -10.690897 0.0361 BFGS: 9 13:54:07 -10.690917 0.0312 BFGS: 10 13:54:07 -10.691036 0.0102 BFGS: 11 13:54:07 -10.691044 0.0035 BFGS: 12 13:54:07 -10.691045 0.0001 BFGS: 13 13:54:07 -10.691045 0.0000 BFGS: 14 13:54:07 -10.691045 0.0000 Minimization converged after 14 steps. Maximum force component: 1.5132848146427873e-32 eV/Angstrom Maximum stress component: 1.6784720741075017e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ti', 'Ti'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.9465339959268264, -3.4569230179918592e-18, 4.804471794514286e-37], [-1.4732669979634132, 2.551773293587105, -2.0004599823204425e-36], [-9.1688728354292e-36, 4.1442835932170435e-36, 4.7043086147184345]]) forces = [[-1.51328481e-32 5.24217237e-33 -6.08358507e-69] [ 1.51328481e-32 -5.24217237e-33 6.08358507e-69]] stress = [ 1.67847207e-10 1.67847207e-10 1.04712805e-10 -1.36905629e-33 1.53189506e-45 -4.20593832e-26] energy per atom = -5.345522270573735 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0