! Pwscf input file created with ciftopw.py ! Compound: HfAsRu &control calculation = 'bands' prefix = 'HfAsRu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.3591493605134399 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6192251059235758 celldm(5) = -0.5093700200734402 celldm(6) = 0.1285951259970159 nat = 18 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 264 0.00000000 0.00000000 0.00000000 1.0 -0.01044835 0.01044835 0.01044835 1.0 -0.02089669 0.02089669 0.02089669 1.0 -0.03134504 0.03134504 0.03134504 1.0 -0.04179339 0.04179339 0.04179339 1.0 -0.05224173 0.05224173 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