! Pwscf input file created with pymatgen.py ! Compound: LaRh &control calculation = 'bands' prefix = 'LaRh' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1828410188338356 celldm(2) = 1.0000000000000000 celldm(3) = 0.7173388953482176 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7731504285088138 nat = 4 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-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES La 138.9055 La.rel-pbe-n-nc.UPF Rh 102.9055 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 412 0.00000000 0.00000000 0.00000000 1.0 0.00626631 0.00626631 0.00000000 1.0 0.01253262 0.01253262 0.00000000 1.0 0.01879893 0.01879893 0.00000000 1.0 0.02506524 0.02506524 0.00000000 1.0 0.03133155 0.03133155 0.00000000 1.0 0.03759786 0.03759786 0.00000000 1.0 0.04386417 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