! Pwscf input file created with ciftopw.py ! Compound: HfAl &control calculation = 'bands' prefix = 'HfAl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5454287400952431 celldm(2) = 1.0000000000000002 celldm(3) = 0.5604314860881141 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8242705952959560 nat = 4 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 266.00000000 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 ATOMIC_POSITIONS crystal K_POINTS crystal 456 0.00000000 0.00000000 0.00000000 1.0 0.00571004 0.00571004 0.00000000 1.0 0.01142009 0.01142009 0.00000000 1.0 0.01713013 0.01713013 0.00000000 1.0 0.02284018 0.02284018 0.00000000 1.0 0.02855022 0.02855022 0.00000000 1.0 0.03426027 0.03426027 0.00000000 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