! Pwscf input file created with ciftopw.py ! Compound: CdHgS4 &control calculation = 'bands' prefix = 'CdHgS4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.8762205539584684 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.0664078203603800 celldm(5) = -0.0664078203603800 celldm(6) = -0.8671843592792400 nat = 6 ntyp = 3 ecutwfc = 43.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 238 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.02500000 1.0 -0.00000000 0.00000000 0.05000000 1.0 -0.00000000 0.00000000 0.07500000 1.0 -0.00000000 0.00000000 0.10000000 1.0 0.00000000 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