! Pwscf input file created with ciftopw.py ! Compound: NaN3 &control calculation = 'bands' prefix = 'NaN3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.8642229239698436 celldm(2) = 1.0000000000000000 celldm(3) = 1.4970581622136505 celldm(4) = 0.3156106143408617 celldm(5) = 0.3156106143408617 celldm(6) = 0.4969092824914142 nat = 4 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 424 0.00000000 0.00000000 0.00000000 1.0 0.00925926 0.00925926 0.00000000 1.0 0.01851852 0.01851852 0.00000000 1.0 0.02777778 0.02777778 0.00000000 1.0 0.03703704 0.03703704 0.00000000 1.0 0.04629630 0.04629630 0.00000000 1.0 0.05555556 0.05555556 0.00000000 1.0 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