! Pwscf input file created with ciftopw.py ! Compound: Na2CN2 &control calculation = 'bands' prefix = 'Na2CN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.7136659630203441 celldm(2) = 1.0000000000000000 celldm(3) = 1.5580741277757404 celldm(4) = 0.2439280567788918 celldm(5) = 0.2439280567788918 celldm(6) = 0.0092549145160781 nat = 5 ntyp = 3 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 441 0.00000000 0.00000000 0.00000000 1.0 0.00788548 0.00788548 0.00299694 1.0 0.01577096 0.01577096 0.00599388 1.0 0.02365644 0.02365644 0.00899082 1.0 0.03154192 0.03154192 0.01198776 1.0 0.03942740 0.03942740 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