! Pwscf input file created with ciftopw.py ! Compound: Fe3Se4 &control calculation = 'bands' prefix = 'Fe3Se4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.7411124362959445 celldm(2) = 1.0000000000000000 celldm(3) = 3.1564989958588865 celldm(4) = 0.0218385146715336 celldm(5) = 0.0218385146715336 celldm(6) = 0.5103858674404579 nat = 7 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-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 412 0.00000000 0.00000000 0.00000000 1.0 0.00980392 0.00980392 -0.00000000 1.0 0.01960784 0.01960784 -0.00000000 1.0 0.02941176 0.02941176 0.00000000 1.0 0.03921569 0.03921569 -0.00000000 1.0 0.04901961 0.04901961 0.00000000 1.0 0.05882353 0.05882353 0.00000000 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