! 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) = 8.1633647425764160 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6527563801996116 celldm(5) = -0.2331033558845202 celldm(6) = -0.1141402639158685 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 450 0.00000000 0.00000000 0.00000000 1.0 -0.00570486 0.00570486 0.00570486 1.0 -0.01140971 0.01140971 0.01140971 1.0 -0.01711457 0.01711457 0.01711457 1.0 -0.02281942 0.02281942 0.02281942 1.0 -0.02852428 0.02852428 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