! Pwscf input file created with ciftopw.py ! Compound: SbN9 &control calculation = 'bands' prefix = 'SbN9' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6033385110366005 celldm(2) = 1.0352505472756171 celldm(3) = 1.0542777461240895 celldm(4) = 0.1105843175324752 celldm(5) = 0.4091269028954461 celldm(6) = 0.1115556543927236 nat = 20 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 321.00000000 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 Sb 121.7600 Sb.rel-pbe-n-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 210 0.50000000 0.00000000 0.00000000 1.0 0.48076923 0.00000000 0.00000000 1.0 0.46153846 0.00000000 0.00000000 1.0 0.44230769 0.00000000 0.00000000 1.0 0.42307692 0.00000000 0.00000000 1.0 0.40384615 0.00000000 0.00000000 1.0 0.38461538 0.00000000 0.00000000 1.0 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