&control calculation = 'nscf' restart_mode = 'from_scratch' prefix = 'Na_13chain' outdir = './' pseudo_dir = '../../../pseudo/' wf_collect = .true. / &system ibrav= 8 a = 42.2500 b = 10 c = 10 nat = 13 ntyp = 1 nbnd = 39 ecutwfc = 30 occupations = 'smearing' smearing = 'cold' degauss = 0.007 / &electrons mixing_beta = 0.2 conv_thr = 1.0d-10 diagonalization = 'cg' startingwfc = 'random' / ATOMIC_SPECIES Na 22.9877 Na.pz-n-vbc.UPF ATOMIC_POSITIONS {crystal} Na 0.0385 0.5 0.5 Na 0.1154 0.5 0.5 Na 0.1923 0.5 0.5 Na 0.2692 0.5 0.5 Na 0.3462 0.5 0.5 Na 0.4231 0.5 0.5 Na 0.4500 0.5 0.5 Na 0.5769 0.5 0.5 Na 0.6538 0.5 0.5 Na 0.7308 0.5 0.5 Na 0.8077 0.5 0.5 Na 0.8846 0.5 0.5 Na 0.9615 0.5 0.5 K_POINTS {gamma}