! Pwscf input file created with ciftopw.py ! Compound: NaSi &control calculation = 'bands' prefix = 'NaSi' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7561401153645306 celldm(2) = 1.0000000000000000 celldm(3) = 1.6905975446428816 celldm(4) = 0.2296409576303152 celldm(5) = 0.2296409576303152 celldm(6) = 0.4290600289762696 nat = 16 ntyp = 2 ecutwfc = 67.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 262 0.00000000 0.00000000 0.00000000 1.0 0.01470588 0.01470588 0.00000000 1.0 0.02941176 0.02941176 0.00000000 1.0 0.04411765 0.04411765 -0.00000000 1.0 0.05882353 0.05882353 0.00000000 1.0 0.07352941 0.07352941 0.00000000 1.0 0.08823529 0.08823529 -0.00000000 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