-- &control calculation = 'scf' prefix = 'pd' restart_mode = 'from_scratch' wf_collect = .true. pseudo_dir = './' outdir = './' verbosity = 'high' tprnfor = .true. tstress = .true. / &system ibrav = 2 celldm(1) = 7.275484157 nat = 1 ntyp = 1 ecutwfc = 90 occupations = 'smearing' smearing = 'mp' degauss = 0.025 / &electrons diagonalization = 'david' mixing_beta = 0.7 conv_thr = 1.0d-12 / ATOMIC_SPECIES Pd 106.42 Pd.pz-n-kjpaw_psl.0.2.2.upf ATOMIC_POSITIONS crystal Pd 0.0 0.0 0.0 K_POINTS automatic 20 20 20 0 0 0