! Pwscf input file created with ciftopw.py ! Compound: CsNi2F6 &control calculation = 'bands' prefix = 'CsNi2F6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.5364941752713062 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.5057357339406293 celldm(5) = -0.4735829430914784 celldm(6) = -0.0206813229678922 nat = 18 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 271 0.00000000 0.00000000 0.00000000 1.0 -0.01106399 0.01106399 0.01106399 1.0 -0.02212797 0.02212797 0.02212797 1.0 -0.03319196 0.03319196 0.03319196 1.0 -0.04425595 0.04425595 0.04425595 1.0 -0.05531993 0.05531993 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