! Pwscf input file created with ciftopw.py ! Compound: RbBiF6 &control calculation = 'bands' prefix = 'RbBiF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7719351837832651 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999998 celldm(4) = -0.1120916054116969 celldm(5) = -0.1120916054116969 celldm(6) = -0.1120916054116969 nat = 8 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 457.00000000 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 Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 323 0.00000000 0.00000000 0.00000000 1.0 0.00899206 -0.01100794 0.00899206 1.0 0.01798413 -0.02201587 0.01798413 1.0 0.02697619 -0.03302381 0.02697619 1.0 0.03596826 -0.04403174 0.03596826 1.0 0.04496032 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