! Pwscf input file created with ciftopw.py ! Compound: Sr3(CoO3)2 &control calculation = 'bands' prefix = 'Sr3xCoO3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4656925624438895 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.0613981666427760 celldm(5) = -0.0613981666427760 celldm(6) = -0.0613981666427763 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 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 0.01177692 -0.01322308 0.01177692 1.0 0.02355384 -0.02644616 0.02355384 1.0 0.03533076 -0.03966924 0.03533076 1.0 0.04710768 -0.05289232 0.04710768 1.0 0.05888459 -0.06611541 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