! Pwscf input file created with ciftopw.py ! Compound: InOF &control calculation = 'bands' prefix = 'InOF' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4484518709967862 celldm(2) = 0.9397829720446927 celldm(3) = 0.8292807038484969 celldm(4) = 0.3662686855307311 celldm(5) = 0.4850676299935234 celldm(6) = 0.6360434187101044 nat = 12 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF In 114.8180 In.rel-pbe-dn-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 359 0.00000000 0.00000000 0.00000000 1.0 0.01315789 -0.00000000 0.01315789 1.0 0.02631579 -0.00000000 0.02631579 1.0 0.03947368 -0.00000000 0.03947368 1.0 0.05263158 -0.00000000 0.05263158 1.0 0.06578947 -0.00000000 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