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_MahdizadehAkhlamadi_2017_Ge__MO_344019981553_000 ==== 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 14:33:45 -16.720001 1.153154 BFGS: 1 14:33:45 -16.761761 1.052115 BFGS: 2 14:33:45 -16.861984 0.716638 BFGS: 3 14:33:45 -16.919374 0.335461 BFGS: 4 14:33:45 -16.931710 0.048151 BFGS: 5 14:33:45 -16.931877 0.032439 BFGS: 6 14:33:45 -16.931907 0.031605 BFGS: 7 14:33:45 -16.932025 0.010103 BFGS: 8 14:33:45 -16.932031 0.004318 BFGS: 9 14:33:45 -16.932032 0.000725 BFGS: 10 14:33:45 -16.932032 0.000104 BFGS: 11 14:33:45 -16.932032 0.000007 BFGS: 12 14:33:45 -16.932032 0.000000 BFGS: 13 14:33:45 -16.932032 0.000000 Minimization converged after 13 steps. Maximum force component: 7.2732733150413425e-09 eV/Angstrom Maximum stress component: 4.4620846326435204e-10 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([[3.9264486987632456, 1.0177488774639706e-17, 3.6241194206224695e-38], [-1.9632243493816228, 3.4004043197853235, -1.2435900582814698e-35], [3.460018304054405e-37, 9.851891343653426e-36, 6.4118638795204905]]) forces = [[-6.45296224e-32 1.11768585e-31 -7.27327332e-09] [ 4.03310140e-32 -6.98553654e-32 -7.27327332e-09] [ 6.45296224e-32 -1.11768585e-31 7.27327332e-09] [-4.03310140e-32 6.98553654e-32 7.27327332e-09]] stress = [-1.54655249e-10 -1.54655249e-10 4.46208463e-10 3.01511815e-33 -1.62740585e-45 -5.93148711e-26] energy per atom = -4.233007965353962 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0