! Pwscf input file created with ciftopw.py ! Compound: Hg5(ClO2)2 &control calculation = 'bands' prefix = 'Hg5xClO2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.6198227702995318 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7590725765854858 celldm(5) = -0.1273252646607400 celldm(6) = -0.1136021587537738 nat = 22 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 245 0.00000000 0.00000000 0.00000000 1.0 -0.00963489 0.00963489 0.00963489 1.0 -0.01926977 0.01926977 0.01926977 1.0 -0.02890466 0.02890466 0.02890466 1.0 -0.03853955 0.03853955 0.03853955 1.0 -0.04817443 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