! Pwscf input file created with ciftopw.py ! Compound: HfSiOs &control calculation = 'bands' prefix = 'HfSiOs' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.3188976866350490 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6170813138917016 celldm(5) = -0.5272323640051239 celldm(6) = 0.1443136778968257 nat = 18 ntyp = 3 ecutwfc = 55.00000000 ecutrho = 270.00000000 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 Os 190.2300 Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 267 0.00000000 0.00000000 0.00000000 1.0 -0.01042678 0.01042678 0.01042678 1.0 -0.02085355 0.02085355 0.02085355 1.0 -0.03128033 0.03128033 0.03128033 1.0 -0.04170711 0.04170711 0.04170711 1.0 -0.05213388 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