! Pwscf input file created with pymatgen.py ! Compound: K2Se3 &control calculation = 'bands' prefix = 'K2Se3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2283425529636869 celldm(2) = 1.0000000000000002 celldm(3) = 1.1925586312250167 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2935018402643476 nat = 10 ntyp = 2 ecutwfc = 41.00000000 ecutrho = 278.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES 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 280 0.00000000 0.00000000 0.00000000 1.0 0.01207961 0.01207961 0.00000000 1.0 0.02415922 0.02415922 0.00000000 1.0 0.03623884 0.03623884 0.00000000 1.0 0.04831845 0.04831845 0.00000000 1.0 0.06039806 0.06039806 0.00000000 1.0 0.07247767 0.07247767 0.00000000 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