! Pwscf input file created with pymatgen.py ! Compound: HgO2 &control calculation = 'bands' prefix = 'HgO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.6665813461400623 celldm(2) = 1.0000000000000000 celldm(3) = 0.9975046294366909 celldm(4) = 0.2005004208916611 celldm(5) = 0.2005004208916611 celldm(6) = -0.1972573149093037 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-08 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 0.00696035 0.00696035 0.00139207 1.0 0.01392071 0.01392071 0.00278414 1.0 0.02088106 0.02088106 0.00417621 1.0 0.02784141 0.02784141 0.00556828 1.0 0.03480176 0.03480176 0.00696036 1.0 0.04176212 0.04176212 0.00835243 1.0 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