! Pwscf input file created with ciftopw.py ! Compound: TaF5 &control calculation = 'bands' prefix = 'TaF5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.2989170900921962 celldm(2) = 1.0000000000000000 celldm(3) = 0.5817264499720802 celldm(4) = 0.0682671010293983 celldm(5) = 0.0682671010293983 celldm(6) = -0.3874927512272391 nat = 24 ntyp = 2 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 Ta 180.9479 Ta.rel-pbe-spn-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 241 0.00000000 0.00000000 0.00000000 1.0 0.01501509 0.01501509 0.00059629 1.0 0.03003019 0.03003019 0.00119258 1.0 0.04504528 0.04504528 0.00178887 1.0 0.06006037 0.06006037 0.00238516 1.0 0.07507547 0.07507547 0.00298146 1.0 0.09009056 0.09009056 0.00357775 1.0 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