! Pwscf input file created with ciftopw.py ! Compound: CsCoO2 &control calculation = 'bands' prefix = 'CsCoO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8782112309555519 celldm(2) = 1.0000000000000002 celldm(3) = 1.2127915142083063 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6144734672649592 nat = 16 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 Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 280 0.00000000 0.00000000 0.00000000 1.0 0.00938480 0.00938480 0.00000000 1.0 0.01876961 0.01876961 0.00000000 1.0 0.02815441 0.02815441 0.00000000 1.0 0.03753921 0.03753921 0.00000000 1.0 0.04692401 0.04692401 0.00000000 1.0 0.05630882 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