! Pwscf input file created with ciftopw.py ! Compound: Cr7Se8 &control calculation = 'bands' prefix = 'Cr7Se8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2911132892307098 celldm(2) = 1.0000000000000000 celldm(3) = 1.2256649886672057 celldm(4) = 0.5780310448215155 celldm(5) = 0.5780310448215155 celldm(6) = 0.4503943065466807 nat = 15 ntyp = 2 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 243 0.00000000 0.00000000 0.00000000 1.0 0.01388889 0.01388889 0.00000000 1.0 0.02777778 0.02777778 0.00000000 1.0 0.04166667 0.04166667 0.00000000 1.0 0.05555556 0.05555556 0.00000000 1.0 0.06944444 0.06944444 0.00000000 1.0 0.08333333 0.08333333 0.00000000 1.0 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