! Pwscf input file created with ciftopw.py ! Compound: Sr2Co2O5 &control calculation = 'bands' prefix = 'Sr2Co2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.6344426699908539 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8069250995644270 celldm(5) = -0.7995207113650600 celldm(6) = 0.6064458109294870 nat = 18 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 295 0.00000000 0.00000000 0.00000000 1.0 -0.00848627 0.00848627 0.00848627 1.0 -0.01697254 0.01697254 0.01697254 1.0 -0.02545881 0.02545881 0.02545881 1.0 -0.03394508 0.03394508 0.03394508 1.0 -0.04243135 0.04243135 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