&control calculation = 'scf' prefix = 'pb' restart_mode = 'from_scratch' wf_collect = .true. pseudo_dir = '.' outdir = './' verbosity = 'high' tprnfor = .true. tstress = .true. / &system noncolin = .true., lspinorb = .true., ibrav = 2 celldm(1) = 9.27 nat = 1 ntyp = 1 ecutwfc = 60 occupations = 'smearing' smearing = 'mp' degauss = 0.025 / &electrons diagonalization = 'david' mixing_beta = 0.7 conv_thr = 1.0d-10 / ATOMIC_SPECIES Pb 207.2 pb_s.UPF ATOMIC_POSITIONS crystal Pb 0.000000000 0.000000000 0.000000000 K_POINTS AUTOMATIC 6 6 6 0 0 0