&control calculation='scf', pseudo_dir = '/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/', outdir='/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/', prefix='Cu', / &system ibrav= 2, celldm(1) = 6.8048679, ecutwfc = 20., ecutrho = 200., nat= 1, ntyp= 1, nbnd=20, occupations="smearing", smearing='mp', degauss=0.03, / &electrons diagonalization='david', mixing_mode = 'plain', conv_thr = 1.0d-6, /&end ATOMIC_SPECIES Cu 1.0 Cu_US_PBE_3pj_lowE.UPF K_POINTS automatic 3 3 3 0 0 0 ATOMIC_POSITIONS crystal Cu 0.0 0.0 0.0