! Pwscf input file created with ciftopw.py ! Compound: Rb5(CoO2)2 &control calculation = 'bands' prefix = 'Rb5xCoO2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.1619415133849991 celldm(2) = 1.3237616654702085 celldm(3) = 1.3776022972002873 celldm(4) = -0.4697797410301475 celldm(5) = 0.0005235987516737 celldm(6) = -0.3105105286086122 nat = 22 ntyp = 3 ecutwfc = 80.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 181 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47619048 0.00000000 1.0 0.00000000 -0.45238095 -0.00000000 1.0 0.00000000 -0.42857143 -0.00000000 1.0 0.00000000 -0.40476190 0.00000000 1.0 0.00000000 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