! Pwscf input file created with ciftopw.py ! Compound: HfBrN &control calculation = 'bands' prefix = 'HfBrN' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.8682064935936751 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999998 celldm(4) = 0.9346386763162498 celldm(5) = 0.9346386763162498 celldm(6) = 0.9346386763162500 nat = 6 ntyp = 3 ecutwfc = 50.00000000 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 Hf 178.4900 Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.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 320 0.00000000 0.00000000 0.00000000 1.0 0.00980392 -0.00000000 0.00000000 1.0 0.01960784 -0.00000000 0.00000000 1.0 0.02941176 0.00000000 0.00000000 1.0 0.03921569 -0.00000000 0.00000000 1.0 0.04901961 0.00000000 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