&CONTROL calculation = 'scf', restart_mode = 'from_scratch', prefix = 'silicon', outdir = './tmp/' pseudo_dir = '/opt/qe-7.3.1/pseudo' verbosity = 'high' / &SYSTEM ibrav = 2, celldm(1) = 10.2076, nat = 2, ntyp = 1, ecutwfc = 50, ecutrho = 400, nbnd = 8, ! occupations = 'smearing', ! smearing = 'gaussian', ! degauss = 0.005 / &ELECTRONS conv_thr = 1e-8, mixing_beta = 0.6 / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF ATOMIC_POSITIONS (alat) Si 0.0 0.0 0.0 Si 0.25 0.25 0.25 K_POINTS (automatic) 8 8 8 0 0 0