! 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) = 4.1756591433664632 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.3333333333333331 celldm(5) = -0.3333333333333331 celldm(6) = -0.3333333333333331 nat = 1 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 582 0.00000000 0.00000000 0.00000000 1.0 0.00403226 -0.00403226 0.00403226 1.0 0.00806452 -0.00806452 0.00806452 1.0 0.01209677 -0.01209677 0.01209677 1.0 0.01612903 -0.01612903 0.01612903 1.0 0.02016129 -0.02016129 0.02016129 1.0 0.02419355 -0.02419355 0.02419355 1.0 0.02822581 -0.02822581 0.02822581 1.0 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