! Pwscf input file created with ciftopw.py ! Compound: HfSi2 &control calculation = 'bands' prefix = 'HfSi2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.1303652714744068 celldm(2) = 1.0000000000000000 celldm(3) = 0.4881331605612693 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8775766252731388 nat = 6 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 Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 428 0.00000000 0.00000000 0.00000000 1.0 0.00578915 0.00578915 0.00000000 1.0 0.01157829 0.01157829 0.00000000 1.0 0.01736744 0.01736744 0.00000000 1.0 0.02315658 0.02315658 0.00000000 1.0 0.02894573 0.02894573 0.00000000 1.0 0.03473488 0.03473488 0.00000000 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