! Pwscf input file created with ciftopw.py ! Compound: CS2 &control calculation = 'bands' prefix = 'CS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.0190524569827417 celldm(2) = 1.0000000000000002 celldm(3) = 2.1121714978505035 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1348304387723570 nat = 6 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 364 0.00000000 0.00000000 0.00000000 1.0 0.00881189 0.00881189 0.00000000 1.0 0.01762378 0.01762378 0.00000000 1.0 0.02643567 0.02643567 0.00000000 1.0 0.03524756 0.03524756 0.00000000 1.0 0.04405945 0.04405945 0.00000000 1.0 0.05287133 0.05287133 0.00000000 1.0 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