! Pwscf input file created with ciftopw.py ! Compound: HgO2 &control calculation = 'bands' prefix = 'HgO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.6668472778278645 celldm(2) = 1.0000000000000000 celldm(3) = 0.9975215305450273 celldm(4) = 0.2005013937742512 celldm(5) = 0.2005013937742512 celldm(6) = -0.1972495246386005 nat = 3 ntyp = 2 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 ATOMIC_POSITIONS crystal K_POINTS crystal 467 0.00000000 0.00000000 0.00000000 1.0 0.00696040 0.00696040 0.00139211 1.0 0.01392080 0.01392080 0.00278422 1.0 0.02088119 0.02088119 0.00417633 1.0 0.02784159 0.02784159 0.00556844 1.0 0.03480199 0.03480199 0.00696055 1.0 0.04176239 0.04176239 0.00835266 1.0 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