! Pwscf input file created with pymatgen.py ! Compound: CdS &control calculation = 'bands' prefix = 'CdS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.5015342939835774 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5119792479259216 celldm(5) = -0.4910850745443695 celldm(6) = 0.0030643224702909 nat = 2 ntyp = 2 ecutwfc = 40.00000000 ecutrho = 639.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 549 0.00000000 0.00000000 0.00000000 1.0 -0.00538598 0.00538598 0.00538598 1.0 -0.01077196 0.01077196 0.01077196 1.0 -0.01615793 0.01615793 0.01615793 1.0 -0.02154391 0.02154391 0.02154391 1.0 -0.02692989 0.02692989 0.02692989 1.0 -0.03231587 0.03231587 0.03231587 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