&CONTROL pseudo_dir = '.' calculation = 'nscf' / &SYSTEM ibrav = 2 A = 3.567 nat = 2 ntyp = 1 ecutwfc = 60.0 ! Add 4 conduction bands also nbnd = 8 / &ELECTRONS / ATOMIC_SPECIES C 12.011 C.pz-vbc.UPF ATOMIC_POSITIONS crystal C 0.00 0.00 0.00 C 0.25 0.25 0.25 K_POINTS automatic 20 20 20 0 0 0