! Pwscf input file created with ciftopw.py ! Compound: KHSeO3 &control calculation = 'bands' prefix = 'KHSeO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4542991229670008 celldm(2) = 1.1445132920247851 celldm(3) = 1.3449930041974814 celldm(4) = -0.3247429099805796 celldm(5) = -0.2975415067428646 celldm(6) = -0.0221638664806143 nat = 12 ntyp = 4 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.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 250 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48333333 0.00000000 1.0 0.00000000 -0.46666667 -0.00000000 1.0 0.00000000 -0.45000000 0.00000000 1.0 0.00000000 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