! Pwscf input file created with ciftopw.py ! Compound: CsFeS2 &control calculation = 'bands' prefix = 'CsFeS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0167168969720830 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.7330231247756368 celldm(5) = -0.5431564023683697 celldm(6) = 0.2761795271440061 nat = 8 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 290 0.00000000 0.00000000 0.00000000 1.0 -0.00839722 0.00839722 0.00839722 1.0 -0.01679445 0.01679445 0.01679445 1.0 -0.02519167 0.02519167 0.02519167 1.0 -0.03358889 0.03358889 0.03358889 1.0 -0.04198611 0.04198611 0.04198611 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