! Pwscf input file created with ciftopw.py ! Compound: CdSO4 &control calculation = 'bands' prefix = 'CdSO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.1964223923469959 celldm(2) = 1.0000000000000000 celldm(3) = 1.4753816236530308 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4047232810693585 nat = 12 ntyp = 3 ecutwfc = 47.00000000 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 O 15.9994 O.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 346 0.00000000 0.00000000 0.00000000 1.0 0.00827772 0.00827772 0.00000000 1.0 0.01655544 0.01655544 0.00000000 1.0 0.02483316 0.02483316 0.00000000 1.0 0.03311088 0.03311088 0.00000000 1.0 0.04138860 0.04138860 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