! Pwscf input file created with ciftopw.py ! Compound: HRh &control calculation = 'bands' prefix = 'HRh' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.3583146262394843 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5000000000000001 celldm(5) = 0.5000000000000001 celldm(6) = 0.4999999999999999 nat = 2 ntyp = 2 ecutwfc = 55.00000000 ecutrho = 364.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Rh 102.9055 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 517 0.00000000 0.00000000 0.00000000 1.0 0.00632911 0.00000000 0.00632911 1.0 0.01265823 0.00000000 0.01265823 1.0 0.01898734 0.00000000 0.01898734 1.0 0.02531646 0.00000000 0.02531646 1.0 0.03164557 0.00000000 0.03164557 1.0 0.03797468 0.00000000 0.03797468 1.0 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