&control calculation = 'relax' prefix='graphene', tstress = .true. tprnfor = .true. pseudo_dir = './', outdir='./work/' etot_conv_thr = 1.d-5 forc_conv_thr = 1.d-4 disk_io='low' / &system ibrav = 4, celldm(1) = 4.602, celldm(3) = 6, nat = 4, ntyp = 1, ecutwfc = 30.0, ecutrho = 150.0, occupations = 'smearing' smearing = 'm-p' degauss = 0.01 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-8 / &ions / ATOMIC_SPECIES C 12.0107 C.pz-van_ak.UPF ATOMIC_POSITIONS {crystal} C 0.00 0.00 0.00 C 1/3 2/3 0.00 C 0.00 0.00 0.10 C 2/3 1/3 0.10 K_POINTS {automatic} 12 12 1 0 0 0