! Pwscf input file created with ciftopw.py ! Compound: CdHg2SO6 &control calculation = 'bands' prefix = 'CdHg2SO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8369086432770008 celldm(2) = 1.0606506698071545 celldm(3) = 1.0833210658030326 celldm(4) = 0.2886307705460806 celldm(5) = 0.3986690388183409 celldm(6) = 0.4531505443668768 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 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 O 15.9994 O.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 204 0.50000000 0.00000000 0.00000000 1.0 0.48214286 0.00000000 0.00000000 1.0 0.46428571 0.00000000 0.00000000 1.0 0.44642857 0.00000000 0.00000000 1.0 0.42857143 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