! Pwscf input file created with ciftopw.py ! Compound: Cu2SO4 &control calculation = 'bands' prefix = 'Cu2SO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.7115575562758387 celldm(2) = 0.8336941506237979 celldm(3) = 0.6701375574804498 celldm(4) = 0.1289895507211060 celldm(5) = 0.5625997235526718 celldm(6) = 0.7472534081630552 nat = 14 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 343 0.00000000 0.00000000 0.00000000 1.0 0.01724138 -0.00000000 0.01724138 1.0 0.03448276 -0.00000000 0.03448276 1.0 0.05172414 -0.00000000 0.05172414 1.0 0.06896552 -0.00000000 0.06896552 1.0 0.08620690 -0.00000000 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