! Pwscf input file created with pymatgen.py ! Compound: KSnSe2 &control calculation = 'bands' prefix = 'KSnSe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6066523749259574 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.2533121548030587 celldm(5) = -0.2533121548030587 celldm(6) = -0.4933756903938826 nat = 8 ntyp = 3 ecutwfc = 48.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se_MT_PBE.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 253 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01785714 1.0 -0.00000000 0.00000000 0.03571429 1.0 -0.00000000 0.00000000 0.05357143 1.0 -0.00000000 0.00000000 0.07142857 1.0 -0.00000000 0.00000000 0.08928571 1.0 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