! Pwscf input file created with ciftopw.py ! Compound: CdHgSBr &control calculation = 'bands' prefix = 'CdHgSBr' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.4327868186427111 celldm(2) = 1.0000000000000004 celldm(3) = 0.4507658078668935 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6124646472369158 nat = 16 ntyp = 4 ecutwfc = 50.00000000 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 Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.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 276 0.00000000 0.00000000 0.00000000 1.0 0.01409474 0.01409474 0.00000000 1.0 0.02818948 0.02818948 0.00000000 1.0 0.04228423 0.04228423 0.00000000 1.0 0.05637897 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