&control calculation = 'nscf' prefix = 'cnt' outdir = './' pseudo_dir = '../../../pseudo/' wf_collect = .true. / &system ibrav= 8 celldm(1) = 26.2945 celldm(2) = 0.9861986347 celldm(3) = 0.3061590827 nat = 20 ntyp = 1 nbnd = 100 ecutwfc = 60 occupations = smearing degauss = 0.02 nosym = .true. / &electrons mixing_beta = 0.2 conv_thr = 1.0d-9 / ATOMIC_SPECIES C 12.00 C.pz-vbc.UPF ATOMIC_POSITIONS {angstrom} C 1.58342228 1.15042363 0.00000000 C 0.60481349 1.86142453 2.13000000 C -0.60481349 1.86142453 0.00000000 C -1.58342228 1.15042363 2.13000000 C -1.95721758 0.00000000 0.00000000 C -1.58342228 -1.15042363 2.13000000 C -0.60481349 -1.86142453 0.00000000 C 0.60481349 -1.86142453 2.13000000 C 1.58342228 -1.15042363 0.00000000 C 1.95721758 -0.00000000 2.13000000 C 1.58342228 -1.15042363 1.42000000 C 1.95721758 0.00000000 3.55000000 C 1.58342228 1.15042363 1.42000000 C 0.60481349 1.86142453 3.55000000 C -0.60481349 1.86142453 1.42000000 C -1.58342228 1.15042363 3.55000000 C -1.95721758 0.00000000 1.42000000 C -1.58342228 -1.15042363 3.55000000 C -0.60481349 -1.86142453 1.42000000 C 0.60481349 -1.86142453 3.55000000 K_POINTS crystal 10 0.00000000 0.00000000 0.00000000 1.000000e-01 0.00000000 0.00000000 0.10000000 1.000000e-01 0.00000000 0.00000000 0.20000000 1.000000e-01 0.00000000 0.00000000 0.30000000 1.000000e-01 0.00000000 0.00000000 0.40000000 1.000000e-01 0.00000000 0.00000000 0.50000000 1.000000e-01 0.00000000 0.00000000 0.60000000 1.000000e-01 0.00000000 0.00000000 0.70000000 1.000000e-01 0.00000000 0.00000000 0.80000000 1.000000e-01 0.00000000 0.00000000 0.90000000 1.000000e-01