element(s): ['Ge'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0447', '1.6504562', '0.56285163'] model name: Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge'] representative atom coordinates = [[0.33333333 0.66666667 0.06285163]] spacegroup = 194 cell = [[4.0447, 0, 0], [-2.02235, 3.5028129506869, 0], [0, 0, 6.6756]] ========================================= Step Time Energy fmax BFGS: 0 15:26:23 -15.359419 0.5924 BFGS: 1 15:26:23 -15.368018 0.5306 BFGS: 2 15:26:23 -15.398843 0.1496 BFGS: 3 15:26:23 -15.401698 0.0757 BFGS: 4 15:26:23 -15.401973 0.0453 BFGS: 5 15:26:23 -15.402175 0.0321 BFGS: 6 15:26:23 -15.402213 0.0312 BFGS: 7 15:26:23 -15.402367 0.0154 BFGS: 8 15:26:23 -15.402394 0.0073 BFGS: 9 15:26:23 -15.402398 0.0008 BFGS: 10 15:26:23 -15.402398 0.0000 BFGS: 11 15:26:23 -15.402398 0.0000 BFGS: 12 15:26:23 -15.402398 0.0000 BFGS: 13 15:26:23 -15.402398 0.0000 Minimization converged after 13 steps. Maximum force component: 5.723875194429893e-10 eV/Angstrom Maximum stress component: 2.6215270264996513e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge'] basis = [[0.33333333 0.66666667 0.0625 ] [0.66666666 0.33333334 0.5625 ] [0.66666666 0.33333334 0.9375 ] [0.33333333 0.66666667 0.4375 ]] cellpar = Cell([[3.999924394063341, 6.03142901533386e-18, -2.551083804961102e-38], [-1.9999621970316706, 3.464036138475932, 4.072204096040091e-38], [-8.569049730617741e-37, -1.2096845569554275e-37, 6.531849183554069]]) forces = [[-3.28685831e-31 3.41580335e-31 -5.72387519e-10] [-2.79382956e-31 2.56185252e-31 -5.72387519e-10] [-6.57371662e-32 -1.13860112e-31 5.72387519e-10] [ 8.21714578e-32 8.53950839e-32 5.72387519e-10]] stress = [-1.05022809e-12 -1.05022809e-12 -2.62152703e-12 -1.45268225e-33 -1.25805973e-33 1.18063331e-28] energy per atom = -3.850599574485851 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0