! Pwscf input file created with ciftopw.py ! Compound: Sr4RhO6 &control calculation = 'bands' prefix = 'Sr4RhO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9826666325597593 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.0049808328099356 celldm(5) = -0.0049808328099356 celldm(6) = -0.0049808328099356 nat = 22 ntyp = 3 ecutwfc = 55.00000000 ecutrho = 364.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Rh 102.9055 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 259 0.00000000 0.00000000 0.00000000 1.0 0.01243805 -0.01256195 0.01243805 1.0 0.02487610 -0.02512390 0.02487610 1.0 0.03731414 -0.03768586 0.03731414 1.0 0.04975219 -0.05024781 0.04975219 1.0 0.06219024 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