! Pwscf input file created with ciftopw.py ! Compound: YSi2Rh3 &control calculation = 'bands' prefix = 'YSi2Rh3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3960451357745463 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6468352387194246 celldm(5) = -0.4122605067210449 celldm(6) = 0.0590957454404694 nat = 12 ntyp = 3 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 Rh 102.9055 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 302 0.00000000 0.00000000 0.00000000 1.0 -0.00877276 0.00877276 0.00877276 1.0 -0.01754551 0.01754551 0.01754551 1.0 -0.02631827 0.02631827 0.02631827 1.0 -0.03509102 0.03509102 0.03509102 1.0 -0.04386378 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