! 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) = 18.6060926385285192 celldm(2) = 1.0000000000000002 celldm(3) = 0.5116027280268134 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3584579219396129 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 262 0.00000000 0.00000000 0.00000000 1.0 0.01752688 0.01752688 0.00000000 1.0 0.03505375 0.03505375 0.00000000 1.0 0.05258063 0.05258063 0.00000000 1.0 0.07010750 0.07010750 0.00000000 1.0 0.08763438 0.08763438 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