! Pwscf input file created with ciftopw.py ! Compound: Li4H5Rh &control calculation = 'bands' prefix = 'Li4H5Rh' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.2777078469500651 celldm(2) = 1.0000000000000002 celldm(3) = 1.8117743034644913 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6877159938100789 nat = 20 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Li 6.9410 Li.rel-pbe-s-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 354 0.00000000 0.00000000 0.00000000 1.0 0.00617205 0.00617205 0.00000000 1.0 0.01234410 0.01234410 0.00000000 1.0 0.01851615 0.01851615 0.00000000 1.0 0.02468820 0.02468820 0.00000000 1.0 0.03086025 0.03086025 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