! Pwscf input file created with ciftopw.py ! Compound: Se &control calculation = 'bands' prefix = 'Se' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 4.7439255733151144 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.2473212627761129 celldm(5) = -0.2473212627761129 celldm(6) = -0.2473212627761129 nat = 1 ntyp = 1 ecutwfc = 23.00000000 ecutrho = 118.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 631 0.00000000 0.00000000 0.00000000 1.0 0.00426446 -0.00637384 0.00426446 1.0 0.00852892 -0.01274768 0.00852892 1.0 0.01279337 -0.01912152 0.01279337 1.0 0.01705783 -0.02549536 0.01705783 1.0 0.02132229 -0.03186920 0.02132229 1.0 0.02558675 -0.03824304 0.02558675 1.0 0.02985120 -0.04461688 0.02985120 1.0 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