! Pwscf input file created with ciftopw.py ! Compound: Be &control calculation = 'bands' prefix = 'Be' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 4.0969259441519998 celldm(2) = 1.5756457564575648 celldm(3) = 1.7320110701107010 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 4 ntyp = 1 ecutwfc = 81.00000000 ecutrho = 871.00000000 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 Be 9.0122 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 656 0.00000000 0.00000000 0.00000000 1.0 0.00684932 0.00000000 0.00000000 1.0 0.01369863 0.00000000 0.00000000 1.0 0.02054795 0.00000000 0.00000000 1.0 0.02739726 0.00000000 0.00000000 1.0 0.03424658 0.00000000 0.00000000 1.0 0.04109589 0.00000000 0.00000000 1.0 0.04794521 0.00000000 0.00000000 1.0 0.05479452 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