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 11:19:24 -10.676920 0.216859 BFGS: 1 11:19:24 -10.678314 0.197288 BFGS: 2 11:19:24 -10.685852 0.363487 BFGS: 3 11:19:24 -10.685707 0.163171 BFGS: 4 11:19:24 -10.689345 0.124410 BFGS: 5 11:19:24 -10.683993 0.433827 BFGS: 6 11:19:24 -10.690505 0.075886 BFGS: 7 11:19:24 -10.690800 0.043860 BFGS: 8 11:19:24 -10.690897 0.036133 BFGS: 9 11:19:24 -10.690917 0.031201 BFGS: 10 11:19:24 -10.691036 0.010164 BFGS: 11 11:19:24 -10.691044 0.003501 BFGS: 12 11:19:24 -10.691045 0.000083 BFGS: 13 11:19:24 -10.691045 0.000002 BFGS: 14 11:19:24 -10.691045 0.000000 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