! Pwscf input file created with ciftopw.py ! Compound: RbBS2 &control calculation = 'bands' prefix = 'RbBS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.1219294912109810 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3595254606926685 celldm(5) = -0.3595254606926685 celldm(6) = -0.3595254606926685 nat = 24 ntyp = 3 ecutwfc = 43.00000000 ecutrho = 325.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 181 0.00000000 0.00000000 0.00000000 1.0 0.01532397 -0.02634269 0.01532397 1.0 0.03064795 -0.05268538 0.03064795 1.0 0.04597192 -0.07902808 0.04597192 1.0 0.06129590 -0.10537077 0.06129590 1.0 0.07661987 -0.13171346 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