! Pwscf input file created with ciftopw.py ! Compound: CsCdAuS2 &control calculation = 'bands' prefix = 'CsCdAuS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.6646530727097755 celldm(2) = 1.0000000000000002 celldm(3) = 0.7779309040882808 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6401583891015901 nat = 10 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 290 0.00000000 0.00000000 0.00000000 1.0 0.01016162 0.01016162 0.00000000 1.0 0.02032324 0.02032324 0.00000000 1.0 0.03048486 0.03048486 0.00000000 1.0 0.04064648 0.04064648 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