! Pwscf input file created with ciftopw.py ! Compound: CdHg2SeO6 &control calculation = 'bands' prefix = 'CdHg2SeO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0574396661933001 celldm(2) = 1.0389163060624920 celldm(3) = 1.0790048772016152 celldm(4) = 0.2657916825044501 celldm(5) = 0.3708978390938139 celldm(6) = 0.4401585862520346 nat = 20 ntyp = 4 ecutwfc = 47.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.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 202 0.50000000 -0.00000000 0.00000000 1.0 0.48148148 0.00000000 0.00000000 1.0 0.46296296 -0.00000000 0.00000000 1.0 0.44444444 -0.00000000 0.00000000 1.0 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