! Pwscf input file created with ciftopw.py ! Compound: YSnF7 &control calculation = 'bands' prefix = 'YSnF7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5155692383893999 celldm(2) = 1.0699780756927721 celldm(3) = 1.4479028142184520 celldm(4) = 0.2303894266765906 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 18 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 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 Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 234 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02380952 1.0 0.00000000 0.00000000 0.04761905 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.09523810 1.0 0.00000000 0.00000000 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