&control pseudo_dir = '/srv/local/guest/Desktop/espresso-4.2/pseudo' calculation = 'scf', prefix = 'Si_exc1', / &system ibrav = 2, celldm(1) = 10.26, nat = 2, 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 0.25 0.25 0.25 K_POINTS (automatic) 6 6 6 1 1 1