&control prefix='tbbigraphene', calculation='scf', restart_mode='from_scratch', pseudo_dir = '/espresso-4.2/pseudo/', outdir='/tmp/results_MOUJAES/' / &system ibrav= 4, celldm(1) =4.608737, celldm(3)=5.330410, nat=4, ntyp= 1, ecutwfc=60.D0,occupations='smearing',nosym=.true.,smearing='methfessel-paxton', degauss=0.01 / &electrons conv_thr=1.D-8, mixing_mode='local-TF' mixing_beta=0.1D0 / ATOMIC_SPECIES C 12.0107 C.pz-rrkjus.UPF ATOMIC_POSITIONS crystal C 0.000000 0.000000 0.000000 C 0.000000 0.000000 0.257692 C 0.333333 -0.33333 0.000000 C -0.333333 0.33333 0.257692 K_POINTS automatic 30 30 1 0 0 0