! Pwscf input file created with ciftopw.py ! Compound: KCrF3 &control calculation = 'bands' prefix = 'KCrF3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.0691299730299999 celldm(2) = 1.0000000000000000 celldm(3) = 0.9391100702576112 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 5 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF F 18.9984 F.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 383 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01351351 0.00000000 1.0 0.00000000 0.02702703 0.00000000 1.0 0.00000000 0.04054054 0.00000000 1.0 0.00000000 0.05405405 0.00000000 1.0 0.00000000 0.06756757 0.00000000 1.0 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