! Pwscf input file created with ciftopw.py ! Compound: Hg2SeO3 &control calculation = 'bands' prefix = 'Hg2SeO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.6518916552080647 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6049698528405728 celldm(5) = -0.2995924104675374 celldm(6) = -0.0954377366918893 nat = 24 ntyp = 3 ecutwfc = 47.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 228 0.00000000 0.00000000 0.00000000 1.0 -0.01238542 0.01238542 0.01238542 1.0 -0.02477084 0.02477084 0.02477084 1.0 -0.03715626 0.03715626 0.03715626 1.0 -0.04954168 0.04954168 0.04954168 1.0 -0.06192710 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