! Pwscf input file created with ciftopw.py ! Compound: K2CoSe2 &control calculation = 'bands' prefix = 'K2CoSe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.2873943437492237 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6880374544835450 celldm(5) = -0.6298998864890636 celldm(6) = 0.3179373409726076 nat = 10 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Se 78.9600 Se.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 266 0.00000000 0.00000000 0.00000000 1.0 -0.00997343 0.00997343 0.00997343 1.0 -0.01994686 0.01994686 0.01994686 1.0 -0.02992029 0.02992029 0.02992029 1.0 -0.03989371 0.03989371 0.03989371 1.0 -0.04986714 0.04986714 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