! Pwscf input file created with ciftopw.py ! Compound: Rb &control calculation = 'bands' prefix = 'Rb' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2915487978556737 celldm(2) = 1.0000000000000002 celldm(3) = 1.0150102309353779 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4807125614850910 nat = 8 ntyp = 1 ecutwfc = 35.00000000 ecutrho = 259.00000000 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 Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 352 0.00000000 0.00000000 0.00000000 1.0 0.00865834 0.00865834 0.00000000 1.0 0.01731668 0.01731668 0.00000000 1.0 0.02597502 0.02597502 0.00000000 1.0 0.03463336 0.03463336 0.00000000 1.0 0.04329170 0.04329170 0.00000000 1.0 0.05195004 0.05195004 0.00000000 1.0 0.06060838 0.06060838 0.00000000 1.0 0.06926672 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