&control calculation = 'nscf' title = 'cnt' verbosity = 'high' outdir='./' pseudo_dir = '../../pseudo/' prefix='cnt' tstress =.f. tprnfor =.t. / &system ibrav=6 a=16.0 b=16.0 c=2.4628 cosab=0.0 cosac=0.0 cosbc=0.0 nat = 20 ntyp = 1 ecutwfc = 30 ecutrho = 240 occupations = 'smearing' degauss = 0.03 smearing = 'cold' nspin = 1 nbnd = 80 / &electrons mixing_beta = 0.4 conv_thr = 1.0d-10 diago_full_acc = .t. diagonalization = 'cg' / ATOMIC_SPECIES C 1 C.pbe-rrkjus.UPF ATOMIC_POSITIONS {angstrom} C 3.378034423 -0.712837316 -0.615700000 C 3.378034423 0.712837316 -0.615700000 C 1.717153078 2.957521008 -0.615700000 C 0.359290473 3.390555052 -0.615700000 C -2.303060204 2.540325691 -0.615700000 C -3.151822438 1.395018907 -0.615700000 C -3.151822438 -1.395018907 -0.615700000 C -2.303060204 -2.540325691 -0.615700000 C 0.359290473 -3.390555052 -0.615700000 C 1.717153078 -2.957521008 -0.615700000 C 3.151822438 -1.395018907 0.615700000 C 3.151822438 1.395018907 0.615700000 C 2.303060204 2.540325691 0.615700000 C -0.359290473 3.390555052 0.615700000 C -1.717153078 2.957521008 0.615700000 C -3.378034423 0.712837316 0.615700000 C -3.378034423 -0.712837316 0.615700000 C -1.717153078 -2.957521008 0.615700000 C -0.359290473 -3.390555052 0.615700000 C 2.303060204 -2.540325691 0.615700000 K_POINTS {crystal} 5 0.0 0.0 0.0 1.0 0.0 0.0 0.2 1.0 0.0 0.0 0.4 1.0 0.0 0.0 0.6 1.0 0.0 0.0 0.8 1.0