! Pwscf input file created with ciftopw.py ! Compound: Na2CrO4 &control calculation = 'bands' prefix = 'Na2CrO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3556725566495320 celldm(2) = 1.0000000000000004 celldm(3) = 1.3138718944974142 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4184513948435328 nat = 14 ntyp = 3 ecutwfc = 80.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 320 0.00000000 0.00000000 0.00000000 1.0 0.00927624 0.00927624 0.00000000 1.0 0.01855248 0.01855248 0.00000000 1.0 0.02782872 0.02782872 0.00000000 1.0 0.03710496 0.03710496 0.00000000 1.0 0.04638120 0.04638120 0.00000000 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