! Pwscf input file created with ciftopw.py ! Compound: Hg &control calculation = 'bands' prefix = 'Hg' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.5614839725417742 celldm(2) = 1.0000000000000000 celldm(3) = 2.7060723092433507 celldm(4) = 0.2713139835662120 celldm(5) = 0.2713139835662120 celldm(6) = 0.5483820148505206 nat = 3 ntyp = 1 ecutwfc = 43.00000000 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 ATOMIC_POSITIONS crystal K_POINTS crystal 514 0.00000000 0.00000000 0.00000000 1.0 0.00781250 0.00781250 0.00000000 1.0 0.01562500 0.01562500 0.00000000 1.0 0.02343750 0.02343750 0.00000000 1.0 0.03125000 0.03125000 0.00000000 1.0 0.03906250 0.03906250 0.00000000 1.0 0.04687500 0.04687500 0.00000000 1.0 0.05468750 0.05468750 -0.00000000 1.0 0.06250000 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