! Pwscf input file created with ciftopw.py ! Compound: As(BrF2)3 &control calculation = 'bands' prefix = 'AsxBrF2x3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6599443039490023 celldm(2) = 1.3550788867222123 celldm(3) = 1.7390533593334514 celldm(4) = 0.0591321469563403 celldm(5) = 0.1591919976660865 celldm(6) = 0.1755385516399960 nat = 20 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 199 0.50000000 0.00000000 0.00000000 1.0 0.48275862 0.00000000 0.00000000 1.0 0.46551724 0.00000000 0.00000000 1.0 0.44827586 0.00000000 0.00000000 1.0 0.43103448 0.00000000 0.00000000 1.0 0.41379310 0.00000000 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