! Pwscf input file created with pymatgen.py ! Compound: Al2FeS4 &control calculation = 'bands' prefix = 'Al2FeS4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 22.8469380233533919 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9547521163534336 celldm(5) = 0.9547521163534336 celldm(6) = 0.9547521163534336 nat = 7 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 238.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 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 Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 313 0.00000000 0.00000000 0.00000000 1.0 0.00980392 -0.00000000 0.00000000 1.0 0.01960784 -0.00000000 0.00000000 1.0 0.02941176 0.00000000 0.00000000 1.0 0.03921569 -0.00000000 0.00000000 1.0 0.04901961 0.00000000 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