! Pwscf input file created with ciftopw.py ! Compound: BeBr2 &control calculation = 'bands' prefix = 'BeBr2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3196016884659336 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6385367909150348 celldm(5) = -0.6351378788922890 celldm(6) = 0.2736746698073239 nat = 6 ntyp = 2 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Be 9.0122 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 324 0.00000000 0.00000000 0.00000000 1.0 -0.00867429 0.00867429 0.00867429 1.0 -0.01734859 0.01734859 0.01734859 1.0 -0.02602288 0.02602288 0.02602288 1.0 -0.03469718 0.03469718 0.03469718 1.0 -0.04337147 0.04337147 0.04337147 1.0 -0.05204577 0.05204577 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