! Pwscf input file created with ciftopw.py ! Compound: AlTl2F5 &control calculation = 'bands' prefix = 'AlTl2F5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2868960755999019 celldm(2) = 1.0000000000000000 celldm(3) = 1.1473488333587702 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1969589807760088 nat = 16 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 Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 284 0.00000000 0.00000000 0.00000000 1.0 0.01305391 0.01305391 0.00000000 1.0 0.02610783 0.02610783 0.00000000 1.0 0.03916174 0.03916174 0.00000000 1.0 0.05221566 0.05221566 0.00000000 1.0 0.06526957 0.06526957 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