! Pwscf input file created with ciftopw.py ! Compound: RbFeS2 &control calculation = 'bands' prefix = 'RbFeS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.9687036155595496 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7279013005073428 celldm(5) = -0.5484060367071971 celldm(6) = 0.2763073372145398 nat = 8 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 259.00000000 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 Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 290 0.00000000 0.00000000 0.00000000 1.0 -0.00866566 0.00866566 0.00866566 1.0 -0.01733132 0.01733132 0.01733132 1.0 -0.02599697 0.02599697 0.02599697 1.0 -0.03466263 0.03466263 0.03466263 1.0 -0.04332829 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