! Pwscf input file created with pymatgen.py ! Compound: NaNO2 &control calculation = 'bands' prefix = 'NaNO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.1335815802559530 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6384518090600946 celldm(5) = -0.2231387225532064 celldm(6) = -0.1384094683866989 nat = 4 ntyp = 3 ecutwfc = 67.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 448 0.00000000 0.00000000 0.00000000 1.0 -0.00581815 0.00581815 0.00581815 1.0 -0.01163630 0.01163630 0.01163630 1.0 -0.01745445 0.01745445 0.01745445 1.0 -0.02327260 0.02327260 0.02327260 1.0 -0.02909075 0.02909075 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