! Pwscf input file created with ciftopw.py ! Compound: Na4CoO4 &control calculation = 'bands' prefix = 'Na4CoO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7714381372999988 celldm(2) = 1.0040992749322228 celldm(3) = 1.5175438596491231 celldm(4) = 0.3167874807133968 celldm(5) = 0.1598811876918347 celldm(6) = 0.3722339881801708 nat = 18 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 Co 58.9332 Co.rel-pbe-oncvpsp.UPF 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 ATOMIC_POSITIONS crystal K_POINTS crystal 225 0.50000000 0.00000000 0.00000000 1.0 0.48333333 0.00000000 -0.00000000 1.0 0.46666667 0.00000000 0.00000000 1.0 0.45000000 0.00000000 -0.00000000 1.0 0.43333333 0.00000000 -0.00000000 1.0 0.41666667 0.00000000 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