######################################################################## # 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 kcut = 100 A ! k-grid cut-off %end_defaults -------------------------------- Hamiltonian -------------------------- %hamiltonian hij = eht0 %end_hamiltonian ------------------------------- FCC systems ---------------------------- %include file : fcc.lattice %end_include %lattice label = Ru-fcc alat = 3.809 primitive = fcc %end_lattice %block label = Ru-fcc type = uc lattice = Ru-fcc sym = fcc %atoms 0.0d0 0.0d0 0.0d0 Ru-fcc %end_atoms %end_block --------------------------- Calculation options ------------------------ %energy limits = -30 10 eV inc = 50 meV %end_energy %dos type = l resolved %end_dos