! Pwscf input file created with ciftopw.py ! Compound: Na2CrH2F8 &control calculation = 'bands' prefix = 'Na2CrH2F8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2569147038804580 celldm(2) = 1.0000000000000000 celldm(3) = 0.9923124517066886 celldm(4) = 0.2905568258456388 celldm(5) = 0.2905568258456388 celldm(6) = -0.0718662938179814 nat = 13 ntyp = 4 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 306 0.00000000 0.00000000 0.00000000 1.0 0.01069675 0.01069675 0.00095559 1.0 0.02139349 0.02139349 0.00191117 1.0 0.03209024 0.03209024 0.00286676 1.0 0.04278698 0.04278698 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