! Pwscf input file created with ciftopw.py ! Compound: HfNCl &control calculation = 'bands' prefix = 'HfNCl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.8677791054292534 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9286688552023763 celldm(5) = 0.9286688552023763 celldm(6) = 0.9286688552023763 nat = 6 ntyp = 3 ecutwfc = 48.00000000 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 Cl 35.4530 Cl.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 325 0.00000000 0.00000000 0.00000000 1.0 0.00961538 0.00000000 0.00000000 1.0 0.01923077 0.00000000 0.00000000 1.0 0.02884615 0.00000000 0.00000000 1.0 0.03846154 0.00000000 0.00000000 1.0 0.04807692 -0.00000000 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