! Pwscf input file created with pymatgen.py ! Compound: FeS &control calculation = 'bands' prefix = 'FeS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.5743567157309997 celldm(2) = 1.0000000000000002 celldm(3) = 1.6740442655935615 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4999999999999998 nat = 4 ntyp = 2 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 ATOMIC_POSITIONS crystal K_POINTS crystal 472 0.00000000 0.00000000 0.00000000 1.0 0.00546448 0.00546448 0.00000000 1.0 0.01092896 0.01092896 0.00000000 1.0 0.01639344 0.01639344 0.00000000 1.0 0.02185792 0.02185792 0.00000000 1.0 0.02732240 0.02732240 0.00000000 1.0 0.03278689 0.03278689 0.00000000 1.0 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