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_ZhouJohnsonWadley_2004NISTretabulation_Ti__MO_101966451181_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 14:12:20 -9.717569 0.518644 BFGS: 1 14:12:20 -9.725948 0.415076 BFGS: 2 14:12:20 -9.738534 0.157023 BFGS: 3 14:12:20 -9.738860 0.120311 BFGS: 4 14:12:20 -9.739654 0.051525 BFGS: 5 14:12:20 -9.739988 0.028066 BFGS: 6 14:12:20 -9.740046 0.006924 BFGS: 7 14:12:20 -9.740049 0.001175 BFGS: 8 14:12:20 -9.740049 0.000032 BFGS: 9 14:12:20 -9.740049 0.000001 BFGS: 10 14:12:20 -9.740049 0.000000 BFGS: 11 14:12:20 -9.740049 0.000000 Minimization converged after 11 steps. Maximum force component: 3.921415737437545e-32 eV/Angstrom Maximum stress component: 7.698482911263033e-12 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([[2.9405364180056974, -3.360395081732848e-17, 1.575954367371538e-36], [-1.4702682090028487, 2.5465792387462316, -2.0052490454710812e-36], [6.641872822324051e-37, 4.292375374442798e-37, 4.772145612774844]]) forces = [[-9.06122742e-33 5.23150209e-33 -3.92141574e-32] [ 2.71836823e-32 -1.56945063e-32 3.92141574e-32]] stress = [-2.31418212e-12 -2.31418212e-12 -7.69848291e-12 -2.02852131e-33 -5.85583662e-34 -9.52455935e-28] energy per atom = -4.8700243686231985 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0