! Pwscf input file created with ciftopw.py ! Compound: Cs3FeBr5 &control calculation = 'bands' prefix = 'Cs3FeBr5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.3626036180108336 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5610827672836161 celldm(5) = -0.5610827672836161 celldm(6) = 0.1221655345672326 nat = 18 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 179 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.02083333 1.0 -0.00000000 -0.00000000 0.04166667 1.0 -0.00000000 -0.00000000 0.06250000 1.0 -0.00000000 -0.00000000 0.08333333 1.0 -0.00000000 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