si scf input card &control calculation='scf', restart_mode='from_scratch', prefix='si' pseudo_dir = '/home/lambert/espresso-4.2.1/pseudo', outdir='./tmp/' / &system ibrav = 2, celldm(1) =10.26, nat= 2, ntyp= 1, ecutwfc = 18.0, ecutrho / &electrons mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Si 28.086 Si.pbe-van_gipaw.upf ATOMIC_POSITIONS Si -0.125 -0.125 -0.125 Si 0.125 0.125 0.125 K_POINTS (automatic) 8 8 8 0 0 0