! Pwscf input file created with ciftopw.py ! Compound: KH4F5 &control calculation = 'bands' prefix = 'KH4F5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.1315152325977103 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6821746060304710 celldm(5) = -0.6821746060304710 celldm(6) = 0.3643492120609422 nat = 20 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 241 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01428571 1.0 0.00000000 0.00000000 0.02857143 1.0 0.00000000 0.00000000 0.04285714 1.0 0.00000000 0.00000000 0.05714286 1.0 0.00000000 0.00000000 0.07142857 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