! Pwscf input file created with ciftopw.py ! Compound: Cs2Hg3H2I8O &control calculation = 'bands' prefix = 'Cs2Hg3H2I8O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 21.6220420350135392 celldm(2) = 1.0000000000000000 celldm(3) = 0.6704310369087636 celldm(4) = 0.1001280661798222 celldm(5) = 0.1001280661798222 celldm(6) = -0.7891605430433741 nat = 16 ntyp = 5 ecutwfc = 80.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 219 0.00000000 0.00000000 0.00000000 1.0 0.01117843 0.01117843 0.00075040 1.0 0.02235685 0.02235685 0.00150079 1.0 0.03353528 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