! Pwscf input file created with ciftopw.py ! Compound: KPF6 &control calculation = 'bands' prefix = 'KPF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.8917358423818786 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1301842211934378 celldm(5) = -0.1301842211934378 celldm(6) = -0.1301842211934378 nat = 8 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 350 0.00000000 0.00000000 0.00000000 1.0 0.00819270 -0.01032582 0.00819270 1.0 0.01638540 -0.02065164 0.01638540 1.0 0.02457810 -0.03097746 0.02457810 1.0 0.03277080 -0.04130328 0.03277080 1.0 0.04096350 -0.05162910 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