! Pwscf input file created with ciftopw.py ! Compound: Hg2IO &control calculation = 'bands' prefix = 'Hg2IO' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.8926210746909469 celldm(2) = 1.0000000000000000 celldm(3) = 0.7077249218785975 celldm(4) = 0.1870746968069517 celldm(5) = 0.1870746968069517 celldm(6) = 0.7281965137922348 nat = 16 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 I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 220 0.00000000 0.00000000 0.00000000 1.0 0.02631579 0.02631579 -0.00000000 1.0 0.05263158 0.05263158 -0.00000000 1.0 0.07894737 0.07894737 -0.00000000 1.0 0.10526316 0.10526316 -0.00000000 1.0 0.13157895 0.13157895 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