! Pwscf input file created with ciftopw.py ! Compound: Na4FeO4 &control calculation = 'bands' prefix = 'Na4FeO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8883743814993199 celldm(2) = 1.0000295042590266 celldm(3) = 1.4306111894034585 celldm(4) = -0.3095481163143914 celldm(5) = 0.0370448618712934 celldm(6) = -0.3528216945603895 nat = 18 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-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Fe 55.8450 Fe.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 238 0.00000000 -0.50000000 -0.00000000 1.0 0.00000000 -0.48387097 -0.00000000 1.0 0.00000000 -0.46774194 -0.00000000 1.0 0.00000000 -0.45161290 0.00000000 1.0 0.00000000 -0.43548387 -0.00000000 1.0 0.00000000 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