! Pwscf input file created with ciftopw.py ! Compound: K2CoO2 &control calculation = 'bands' prefix = 'K2CoO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.0087107299722007 celldm(2) = 0.6836449873029863 celldm(3) = 0.7300258137631430 celldm(4) = 0.4584944545344722 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 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 Co 58.9332 Co.rel-pbe-oncvpsp.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 210 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01923077 1.0 0.00000000 0.00000000 0.03846154 1.0 0.00000000 0.00000000 0.05769231 1.0 0.00000000 0.00000000 0.07692308 1.0 0.00000000 0.00000000 0.09615385 1.0 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