&control calculation='scf' restart_mode='from_scratch', pseudo_dir = '/home/giannozz/New-sesame/pseudo/', outdir='/home/giannozz/tmp/' prefix='cu' tstress = .true. tprnfor = .true. / &system ibrav = 2, celldm(1) =6.73, nat= 1, ntyp= 1, ecutwfc = 25.0, ecutrho = 300.0 occupations='smearing', smearing='methfessel-paxton', degauss=0.02 / &electrons conv_thr = 1.0e-8 mixing_beta = 0.7 / ATOMIC_SPECIES Cu 63.55 CuUS.RRKJ3.UPF ATOMIC_POSITIONS Cu 0.0 0.0 0.0 K_POINTS (automatic) 8 8 8 0 0 0