! Pwscf input file created with ciftopw.py ! Compound: Si2Bi2Rh3 &control calculation = 'bands' prefix = 'Si2Bi2Rh3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2654552183231260 celldm(2) = 1.0000000000000000 celldm(3) = 1.1300928633063541 celldm(4) = 0.5504752348095312 celldm(5) = 0.5504752348095312 celldm(6) = 0.2889861766998639 nat = 14 ntyp = 3 ecutwfc = 55.00000000 ecutrho = 457.00000000 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 Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF 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 ATOMIC_POSITIONS crystal K_POINTS crystal 243 0.00000000 0.00000000 0.00000000 1.0 0.01290423 0.01290423 0.00001253 1.0 0.02580847 0.02580847 0.00002505 1.0 0.03871270 0.03871270 0.00003758 1.0 0.05161694 0.05161694 0.00005011 1.0 0.06452117 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