! Pwscf input file created with ciftopw.py ! Compound: K2S &control calculation = 'bands' prefix = 'K2S' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.5841620248051722 celldm(2) = 1.0000000000000000 celldm(3) = 1.2874132178318871 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4956053834098531 nat = 6 ntyp = 2 ecutwfc = 41.00000000 ecutrho = 278.00000000 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 ATOMIC_POSITIONS crystal K_POINTS crystal 352 0.00000000 0.00000000 0.00000000 1.0 0.00795983 0.00795983 0.00000000 1.0 0.01591966 0.01591966 0.00000000 1.0 0.02387948 0.02387948 0.00000000 1.0 0.03183931 0.03183931 0.00000000 1.0 0.03979914 0.03979914 0.00000000 1.0 0.04775897 0.04775897 0.00000000 1.0 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