! Pwscf input file created with ciftopw.py ! Compound: Hf3AlN &control calculation = 'bands' prefix = 'Hf3AlN' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1514137348660931 celldm(2) = 1.0000000000000002 celldm(3) = 1.5022010123894443 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8418783047663694 nat = 10 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 Al 26.9815 Al.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 362 0.00000000 0.00000000 0.00000000 1.0 0.00522042 0.00522042 0.00000000 1.0 0.01044085 0.01044085 0.00000000 1.0 0.01566127 0.01566127 0.00000000 1.0 0.02088169 0.02088169 0.00000000 1.0 0.02610212 0.02610212 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