! Pwscf input file created with ciftopw.py ! Compound: Te8RuCl2 &control calculation = 'bands' prefix = 'Te8RuCl2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.1616424724075571 celldm(2) = 1.0000000000000000 celldm(3) = 1.2276124281541203 celldm(4) = 0.2134962662083880 celldm(5) = 0.2134962662083880 celldm(6) = -0.4192678618285113 nat = 22 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 Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 204 0.00000000 0.00000000 0.00000000 1.0 0.01354978 0.01354978 0.00355127 1.0 0.02709956 0.02709956 0.00710254 1.0 0.04064934 0.04064934 0.01065381 1.0 0.05419913 0.05419913 0.01420509 1.0 0.06774891 0.06774891 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