! Pwscf input file created with ciftopw.py ! Compound: KFeF4 &control calculation = 'bands' prefix = 'KFeF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1604401858931936 celldm(2) = 1.0000000000000002 celldm(3) = 1.1804143923256889 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8178506915391024 nat = 12 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 ATOMIC_POSITIONS crystal K_POINTS crystal 340 0.00000000 0.00000000 0.00000000 1.0 0.00611222 0.00611222 0.00000000 1.0 0.01222445 0.01222445 0.00000000 1.0 0.01833667 0.01833667 0.00000000 1.0 0.02444890 0.02444890 0.00000000 1.0 0.03056112 0.03056112 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