! Pwscf input file created with ciftopw.py ! Compound: ZrHg &control calculation = 'bands' prefix = 'ZrHg' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.9469676873829993 celldm(2) = 1.0000000000000000 celldm(3) = 1.3250714966634891 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 2 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 416.00000000 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 Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF Zr 91.2240 Zr.rel-pbe-n-nc.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 465 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01000000 0.00000000 1.0 0.00000000 0.02000000 0.00000000 1.0 0.00000000 0.03000000 0.00000000 1.0 0.00000000 0.04000000 0.00000000 1.0 0.00000000 0.05000000 0.00000000 1.0 0.00000000 0.06000000 0.00000000 1.0 0.00000000 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