! Pwscf input file created with ciftopw.py ! Compound: Rh4Pb5 &control calculation = 'bands' prefix = 'Rh4Pb5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 26.7181744330652613 celldm(2) = 0.9590087707180645 celldm(3) = 0.4023446140322407 celldm(4) = 0.1057128223472777 celldm(5) = 0.3009650902238412 celldm(6) = 0.9164757860124902 nat = 18 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 Pb 207.2000 Pb.rel-pbe-dn-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 294 0.00000000 0.00000000 0.00000000 1.0 0.01562500 -0.00000000 0.01562500 1.0 0.03125000 -0.00000000 0.03125000 1.0 0.04687500 -0.00000000 0.04687500 1.0 0.06250000 -0.00000000 0.06250000 1.0 0.07812500 -0.00000000 0.07812500 1.0 0.09375000 -0.00000000 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