! Pwscf input file created with ciftopw.py ! Compound: BaFeCuF7 &control calculation = 'bands' prefix = 'BaFeCuF7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.7907163984792334 celldm(2) = 1.0000000000000000 celldm(3) = 0.7747611097987795 celldm(4) = 0.3499808272462648 celldm(5) = 0.3499808272462648 celldm(6) = 0.0738796164435913 nat = 20 ntyp = 4 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 245 0.00000000 0.00000000 0.00000000 1.0 0.01483083 0.01483083 0.00005733 1.0 0.02966166 0.02966166 0.00011467 1.0 0.04449249 0.04449249 0.00017200 1.0 0.05932332 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