! 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) = 6.5889391382393825 celldm(2) = 1.0000000000000000 celldm(3) = 1.1647060445271622 celldm(4) = 0.0221403965858128 celldm(5) = 0.0221403965858128 celldm(6) = -0.7094327673042460 nat = 2 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 564 0.00000000 0.00000000 0.00000000 1.0 0.00417850 0.00417850 0.00010775 1.0 0.00835699 0.00835699 0.00021550 1.0 0.01253549 0.01253549 0.00032325 1.0 0.01671398 0.01671398 0.00043100 1.0 0.02089248 0.02089248 0.00053876 1.0 0.02507097 0.02507097 0.00064651 1.0 0.02924947 0.02924947 0.00075426 1.0 0.03342796 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