! Pwscf input file created with ciftopw.py ! Compound: NaBS2 &control calculation = 'bands' prefix = 'NaBS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.1595712150713382 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3859370191549158 celldm(5) = -0.3859370191549158 celldm(6) = -0.3859370191549160 nat = 24 ntyp = 3 ecutwfc = 67.00000000 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 Na 22.9898 Na.rel-pbe-spnl-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 192 0.00000000 0.00000000 0.00000000 1.0 0.01443067 -0.02556933 0.01443067 1.0 0.02886134 -0.05113866 0.02886134 1.0 0.04329201 -0.07670799 0.04329201 1.0 0.05772268 -0.10227732 0.05772268 1.0 0.07215335 -0.12784665 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