! Pwscf input file created with ciftopw.py ! Compound: HgS &control calculation = 'bands' prefix = 'HgS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.5090713957439563 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.4546298016432616 celldm(5) = 0.4546298016432616 celldm(6) = 0.4546298016432618 nat = 2 ntyp = 2 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 349 0.00000000 0.00000000 0.00000000 1.0 0.01063830 0.00000000 0.00000000 1.0 0.02127660 0.00000000 0.00000000 1.0 0.03191489 0.00000000 0.00000000 1.0 0.04255319 0.00000000 0.00000000 1.0 0.05319149 0.00000000 0.00000000 1.0 0.06382979 0.00000000 0.00000000 1.0 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