! Pwscf input file created with ciftopw.py ! Compound: KBS2 &control calculation = 'bands' prefix = 'KBS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.7448185767057929 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3658656494733020 celldm(5) = -0.3658656494733020 celldm(6) = -0.3658656494733022 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 183 0.00000000 0.00000000 0.00000000 1.0 0.01525284 -0.02641382 0.01525284 1.0 0.03050568 -0.05282765 0.03050568 1.0 0.04575853 -0.07924147 0.04575853 1.0 0.06101137 -0.10565530 0.06101137 1.0 0.07626421 -0.13206912 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