! E07 step 1: the ground-state SCF that anchors the DOS pipeline. ! Identical to E01. The nscf and the post-processors find this run ! through the SAME prefix ('si') and outdir ('./tmp/'). &CONTROL calculation = 'scf' prefix = 'si' outdir = './tmp/' pseudo_dir = './pseudo/' verbosity = 'high' tprnfor = .true. tstress = .true. / &SYSTEM ibrav = 2 celldm(1) = 10.26 nat = 2 ntyp = 1 ecutwfc = 30 ecutrho = 240 occupations = 'fixed' / &ELECTRONS conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Si 28.0855 Si.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS (alat) Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS (automatic) 8 8 8 0 0 0