Si Silicon &control calculation = 'scf' restart_mode='from_scratch', prefix='silicon', tstress = .true. tprnfor = .true. pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' &end &system ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1, ecutwfc =18.0, &end &electrons mixing_beta = 0.7 conv_thr = 1.0d-8 &end ATOMIC_SPECIES Si 28.086 Si.vbc.UPF ATOMIC_POSITIONS alat Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS tpiba 10 0.1250000 0.1250000 0.1250000 1.00 0.1250000 0.1250000 0.3750000 3.00 0.1250000 0.1250000 0.6250000 3.00 0.1250000 0.1250000 0.8750000 3.00 0.1250000 0.3750000 0.3750000 3.00 0.1250000 0.3750000 0.6250000 6.00 0.1250000 0.3750000 0.8750000 6.00 0.1250000 0.6250000 0.6250000 3.00 0.3750000 0.3750000 0.3750000 1.00 0.3750000 0.3750000 0.6250000 3.00