! Pwscf input file created with pymatgen.py ! Compound: KNbO3 &control calculation = 'bands' prefix = 'KNbO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.6292711401734721 celldm(2) = 1.0000000000000002 celldm(3) = 0.9843564503586855 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0045713046059199 nat = 5 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Nb 92.9064 Nb.rel-pbe-spn-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 472 0.00000000 0.00000000 0.00000000 1.0 0.00904954 0.00904954 0.00000000 1.0 0.01809908 0.01809908 0.00000000 1.0 0.02714862 0.02714862 0.00000000 1.0 0.03619816 0.03619816 0.00000000 1.0 0.04524770 0.04524770 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