! Pwscf input file created with ciftopw.py ! Compound: CsHg &control calculation = 'bands' prefix = 'CsHg' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.5190997253059990 celldm(2) = 1.0441710930947723 celldm(3) = 1.0672351132233715 celldm(4) = -0.3060276421885006 celldm(5) = -0.2307290880928239 celldm(6) = -0.0165798681876975 nat = 8 ntyp = 2 ecutwfc = 80.00000000 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 Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 194 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47826087 0.00000000 1.0 0.00000000 -0.45652174 0.00000000 1.0 0.00000000 -0.43478261 0.00000000 1.0 0.00000000 -0.41304348 0.00000000 1.0 0.00000000 -0.39130435 0.00000000 1.0 0.00000000 -0.36956522 0.00000000 1.0 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