! Pwscf input file created with ciftopw.py ! Compound: CsReF6 &control calculation = 'bands' prefix = 'CsReF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9849648793100112 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1044493087068200 celldm(5) = -0.1044493087068200 celldm(6) = -0.1044493087068200 nat = 8 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 Re 186.2070 Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 317 0.00000000 0.00000000 0.00000000 1.0 0.00923907 -0.01116910 0.00923907 1.0 0.01847813 -0.02233819 0.01847813 1.0 0.02771720 -0.03350729 0.02771720 1.0 0.03695627 -0.04467638 0.03695627 1.0 0.04619534 -0.05584548 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