! Pwscf input file created with ciftopw.py ! Compound: Te6RhBr3 &control calculation = 'bands' prefix = 'Te6RhBr3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.0980020522886811 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3053772639922299 celldm(5) = -0.3053772639922299 celldm(6) = -0.3053772639922301 nat = 20 ntyp = 3 ecutwfc = 55.00000000 ecutrho = 364.00000000 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Rh 102.9055 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 186 0.00000000 0.00000000 0.00000000 1.0 0.01473196 -0.02372958 0.01473196 1.0 0.02946393 -0.04745915 0.02946393 1.0 0.04419589 -0.07118873 0.04419589 1.0 0.05892785 -0.09491830 0.05892785 1.0 0.07365981 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