! Pwscf input file created with ciftopw.py ! Compound: AsBr5F6 &control calculation = 'bands' prefix = 'AsBr5F6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6413046301845871 celldm(2) = 1.0000000000000000 celldm(3) = 1.8429830980024398 celldm(4) = 0.2863503936414669 celldm(5) = 0.2863503936414669 celldm(6) = 0.1556485740451654 nat = 24 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 214 0.00000000 0.00000000 0.00000000 1.0 0.01470588 0.01470588 0.00000000 1.0 0.02941176 0.02941176 0.00000000 1.0 0.04411765 0.04411765 0.00000000 1.0 0.05882353 0.05882353 0.00000000 1.0 0.07352941 0.07352941 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