! Pwscf input file created with ciftopw.py ! Compound: RbAu(SO4)2 &control calculation = 'bands' prefix = 'RbAuxSO4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.0050682620029008 celldm(2) = 1.1744765232171102 celldm(3) = 2.0986284554188992 celldm(4) = -0.2358206125312082 celldm(5) = 0.0272237724661756 celldm(6) = -0.2835132689554566 nat = 12 ntyp = 4 ecutwfc = 47.00000000 ecutrho = 424.00000000 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 Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 280 0.00000000 -0.50000000 -0.00000000 1.0 0.00000000 -0.48529412 -0.00000000 1.0 0.00000000 -0.47058824 -0.00000000 1.0 0.00000000 -0.45588235 0.00000000 1.0 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