! Pwscf input file created with ciftopw.py ! Compound: KRhF6 &control calculation = 'bands' prefix = 'KRhF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.2881045026523577 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1352222780214423 celldm(5) = -0.1352222780214423 celldm(6) = -0.1352222780214423 nat = 8 ntyp = 3 ecutwfc = 55.00000000 ecutrho = 364.00000000 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Rh 102.9055 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 336 0.00000000 0.00000000 0.00000000 1.0 0.00863613 -0.01097172 0.00863613 1.0 0.01727225 -0.02194344 0.01727225 1.0 0.02590838 -0.03291515 0.02590838 1.0 0.03454450 -0.04388687 0.03454450 1.0 0.04318063 -0.05485859 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