! Pwscf input file created with ciftopw.py ! Compound: CsHg2 &control calculation = 'bands' prefix = 'CsHg2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9815165581056906 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6808866168753777 celldm(5) = -0.1930497420508071 celldm(6) = -0.1260636410738153 nat = 6 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 295 0.00000000 0.00000000 0.00000000 1.0 -0.00853216 0.00853216 0.00853216 1.0 -0.01706431 0.01706431 0.01706431 1.0 -0.02559647 0.02559647 0.02559647 1.0 -0.03412862 0.03412862 0.03412862 1.0 -0.04266078 0.04266078 0.04266078 1.0 -0.05119293 0.05119293 0.05119293 1.0 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