! Pwscf input file created with ciftopw.py ! Compound: KSc2F7 &control calculation = 'bands' prefix = 'KSc2F7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.8030388648705156 celldm(2) = 1.0000000000000000 celldm(3) = 0.6452233041726536 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4518044593648083 nat = 10 ntyp = 3 ecutwfc = 51.00000000 ecutrho = 402.00000000 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 Sc 44.9559 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 362 0.00000000 0.00000000 0.00000000 1.0 0.01012938 0.01012938 0.00000000 1.0 0.02025876 0.02025876 0.00000000 1.0 0.03038815 0.03038815 0.00000000 1.0 0.04051753 0.04051753 0.00000000 1.0 0.05064691 0.05064691 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