! Pwscf input file created with ciftopw.py ! Compound: BaSnF6 &control calculation = 'bands' prefix = 'BaSnF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.3546806268481291 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1257497068519076 celldm(5) = -0.1257497068519076 celldm(6) = -0.1257497068519076 nat = 8 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 336 0.00000000 0.00000000 0.00000000 1.0 0.00870879 -0.01089905 0.00870879 1.0 0.01741759 -0.02179810 0.01741759 1.0 0.02612638 -0.03269715 0.02612638 1.0 0.03483517 -0.04359620 0.03483517 1.0 0.04354397 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