&control pseudo_dir = '/srv/local/guest/Desktop/espresso-4.2/pseudo', calculation = 'scf', prefix = 'Si_exc1', / &system ibrav = 6, celldm(1) = 10.348, celldm(3) = 2, nat = 16, ntyp = 1, ecutwfc = 20, / &electrons mixing_beta = 0.7 / ATOMIC_SPECIES Si 28.086 Si.pbe-rrkj.UPF ATOMIC_POSITIONS (alat) Si 0.0 0.0 0.0 Si 0.5 0.5 0.0 Si 0.5 0.0 0.5 Si 0.0 0.5 0.5 Si 0.0 0.0 1.0 Si 0.25 0.25 0.25 Si 0.0 0.5 1.5 Si 0.5 0.5 1.0 Si 0.5 0.0 1.5 Si 0.25 0.25 1.25 Si 0.25 0.75 0.75 Si 0.25 0.75 1.75 Si 0.75 0.75 0.25 Si 0.75 0.75 1.25 Si 0.75 0.25 0.75 Si 0.75 0.25 1.75 K_POINTS (automatic) 6 6 3 0 0 0