! Pwscf input file created with ciftopw.py ! Compound: BiN9 &control calculation = 'bands' prefix = 'BiN9' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3610756392467991 celldm(2) = 1.0448082920565034 celldm(3) = 1.0671895065125667 celldm(4) = 0.1453060109132061 celldm(5) = 0.3833766883377225 celldm(6) = 0.1214535759659512 nat = 20 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 457.00000000 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 Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 212 0.50000000 0.00000000 0.00000000 1.0 0.48148148 0.00000000 0.00000000 1.0 0.46296296 0.00000000 0.00000000 1.0 0.44444444 0.00000000 0.00000000 1.0 0.42592593 -0.00000000 0.00000000 1.0 0.40740741 0.00000000 0.00000000 1.0 0.38888889 0.00000000 0.00000000 1.0 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