! Pwscf input file created with ciftopw.py ! Compound: CS14 &control calculation = 'bands' prefix = 'CS14' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.7262904181117378 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.0785178154607333 celldm(5) = -0.0785178154607333 celldm(6) = -0.0785178154607333 nat = 15 ntyp = 2 ecutwfc = 41.00000000 ecutrho = 327.00000000 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 C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 236 0.00000000 0.00000000 0.00000000 1.0 0.01287776 -0.01490002 0.01287776 1.0 0.02575551 -0.02980004 0.02575551 1.0 0.03863327 -0.04470007 0.03863327 1.0 0.05151102 -0.05960009 0.05151102 1.0 0.06438878 -0.07450011 0.06438878 1.0 0.07726653 -0.08940013 0.07726653 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