! Pwscf input file created with ciftopw.py ! Compound: FeSe &control calculation = 'bands' prefix = 'FeSe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.6587751956928578 celldm(2) = 1.0000000000000002 celldm(3) = 1.2712305711419678 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0910310864795509 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-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 494 0.00000000 0.00000000 0.00000000 1.0 0.00751282 0.00751282 0.00000000 1.0 0.01502564 0.01502564 0.00000000 1.0 0.02253846 0.02253846 0.00000000 1.0 0.03005128 0.03005128 0.00000000 1.0 0.03756411 0.03756411 0.00000000 1.0 0.04507693 0.04507693 0.00000000 1.0 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