######################################################################## # Bulk calculation for many elemental solids # ( Only UCs used; i.e. no stacking ) ######################################################################## -------------------------------- Defaults ----------------------------- %defaults out_level = 0 ! output level printing stack_dim = 0 ! No stacking (only UCs) rc = 9 A ! EHT default ef = -10 eV ! EHT default ei = 100 meV ! usual peak broadening for UCs kcut = 100 A ! k-grid cut-off %end_defaults -------------------------------- Hamiltonian -------------------------- %hamiltonian hij = eht0 %end_hamiltonian ------------------------------- HCP systems ---------------------------- %include file : hcp.lattice %end_include %lattice label = Ru-hcp alat = 2.703 primitive = hcp %end_lattice %block label = Ru-hcp type = uc lattice = Ru-hcp sym = hcp alat = 2.703 r_unit = alat %atoms 0.0d0 0.0d0 0.0d0 Ru-hcp 0.0d0 0.5773502 0.8164965 Ru-hcp %end_atoms %end_block --------------------------- Calculation options ------------------------ %energy limits = -20 5 eV inc = 50 meV %end_energy %dos type = l resolved %end_dos