! Pwscf input file created with ciftopw.py ! Compound: NaC &control calculation = 'bands' prefix = 'NaC' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.8399164712946749 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.5989908549820505 celldm(5) = -0.3371178806436841 celldm(6) = -0.0638912643742655 nat = 4 ntyp = 2 ecutwfc = 67.00000000 ecutrho = 327.00000000 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 C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 412 0.00000000 0.00000000 0.00000000 1.0 -0.00661286 0.00661286 0.00661286 1.0 -0.01322573 0.01322573 0.01322573 1.0 -0.01983859 0.01983859 0.01983859 1.0 -0.02645146 0.02645146 0.02645146 1.0 -0.03306432 0.03306432 0.03306432 1.0 -0.03967719 0.03967719 0.03967719 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