&control calculation = 'nscf' prefix = 'benz' pseudo_dir = '../../pseudo/' outdir = './' / &system ibrav = 1 celldm(1) = 30 nat = 12 ntyp = 2 ecutwfc = 30.0 ecutrho = 240.0 occupations = 'fixed' nbnd = 90 / &electrons diagonalization = 'david' mixing_beta = 0.2 conv_thr = 1.0e-8 diago_full_acc = true / ATOMIC_SPECIES C 12 C.pbe-rrkjus.UPF H 1 H.pbe-rrkjus.UPF ATOMIC_POSITIONS {bohr} C 15.628439779 15.000000000 15.00 C 14.309410418 17.284679795 15.00 C 11.671351697 17.284679795 15.00 C 10.352322336 15.000000000 15.00 C 11.671351697 12.715320205 15.00 C 14.309410418 12.715320205 15.00 H 17.675013988 15.000000000 15.00 H 15.333642386 19.057243606 15.00 H 10.647119729 19.057243606 15.00 H 8.305748128 15.000000000 15.00 H 10.647119729 10.942756393 15.00 H 15.333642386 10.942756393 15.00 K_POINTS {gamma}