! Pwscf input file created with ciftopw.py ! Compound: KFe2Se3 &control calculation = 'bands' prefix = 'KFe2Se3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0271553422601567 celldm(2) = 1.0000000000000002 celldm(3) = 0.7573908786873231 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2042964915122169 nat = 12 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 278.00000000 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 284 0.00000000 0.00000000 0.00000000 1.0 0.01482786 0.01482786 0.00000000 1.0 0.02965573 0.02965573 0.00000000 1.0 0.04448359 0.04448359 0.00000000 1.0 0.05931145 0.05931145 0.00000000 1.0 0.07413931 0.07413931 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