element(s): ['Ti'] AFLOW prototype label: A_hP3_191_ad 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: ['4.7179', '0.60942368'] model name: EAM_Dynamo_Ackland_1992_Ti__MO_748534961139_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ti', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.5 ]] spacegroup = 191 cell = [[4.7179, 0, 0], [-2.35895, 4.0858212525146, 0], [0, 0, 2.8752]] ========================================= Step Time Energy fmax BFGS: 0 15:19:30 -14.289840 0.433300 BFGS: 1 15:19:30 -14.294865 0.366787 BFGS: 2 15:19:30 -14.306526 0.120858 BFGS: 3 15:19:30 -14.306755 0.100052 BFGS: 4 15:19:30 -14.307072 0.063482 BFGS: 5 15:19:30 -14.307395 0.032192 BFGS: 6 15:19:30 -14.307506 0.014103 BFGS: 7 15:19:31 -14.307522 0.001879 BFGS: 8 15:19:31 -14.307523 0.000199 BFGS: 9 15:19:31 -14.307523 0.000004 BFGS: 10 15:19:31 -14.307523 0.000000 BFGS: 11 15:19:31 -14.307523 0.000000 Minimization converged after 11 steps. Maximum force component: 5.736280732622968e-32 eV/Angstrom Maximum stress component: 7.048707247740076e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ti', 'Ti', 'Ti'] basis = [[0. 0. 0. ] [0.33333333 0.66666667 0.5 ] [0.66666667 0.33333333 0.5 ]] cellpar = Cell([[4.653823816823765, 2.7349192264509215e-17, 3.745409505032106e-39], [-2.3269119084118826, 4.030329650106439, 2.4571179816580542e-36], [-2.3934961046195957e-37, 3.403840878911569e-36, 2.8859198218338866]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.82418716e-32 -2.24736548e-49 -3.07771576e-71] [ 5.73628073e-32 3.37104821e-49 4.61657364e-71]] stress = [-5.81265902e-11 -5.81265902e-11 -7.04870725e-11 -8.69880135e-37 -1.50667659e-36 -1.48697576e-26] energy per atom = -4.769174256717112 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0