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: Sim_LAMMPS_MEAM_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000 ==== 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 14:22:08 -14.367139 0.676113 BFGS: 1 14:22:08 -14.382043 0.579642 BFGS: 2 14:22:08 -14.418099 0.034091 BFGS: 3 14:22:08 -14.418124 0.029809 BFGS: 4 14:22:08 -14.418291 0.016811 BFGS: 5 14:22:08 -14.418364 0.015209 BFGS: 6 14:22:08 -14.418170 0.051779 BFGS: 7 14:22:08 -14.418395 0.007053 BFGS: 8 14:22:08 -14.418400 0.002573 BFGS: 9 14:22:08 -14.418401 0.000230 BFGS: 10 14:22:08 -14.418401 0.000126 BFGS: 11 14:22:08 -14.418401 0.000015 BFGS: 12 14:22:08 -14.418401 0.000001 BFGS: 13 14:22:08 -14.418401 0.000000 BFGS: 14 14:22:08 -14.418401 0.000000 Minimization converged after 14 steps. Maximum force component: 5.1657200534778725e-34 eV/Angstrom Maximum stress component: 3.167516228244576e-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([[4.645698363212172, -1.1482388532905884e-17, 1.5028334188672087e-37], [-2.322849181606086, 4.023292800861528, -3.3381543283564306e-39], [5.920808661172103e-37, 1.3821552229719729e-36, 2.802841145973913]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.98242986e-34 5.16572005e-34 -4.28603425e-73]] stress = [-3.16751623e-11 -3.16751623e-11 3.77781606e-12 -5.69297277e-36 -9.86051808e-36 -4.43674534e-28] energy per atom = -4.80613356190876 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0