! Pwscf input file created with ciftopw.py ! Compound: Cs5Te3 &control calculation = 'bands' prefix = 'Cs5Te3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 20.9137505359408564 celldm(2) = 1.0000000000000000 celldm(3) = 1.3600078480252484 celldm(4) = 0.6679748320881012 celldm(5) = 0.6679748320881012 celldm(6) = 0.8191993660203977 nat = 16 ntyp = 2 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 Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 210 0.00000000 0.00000000 0.00000000 1.0 0.02380952 0.02380952 0.00000000 1.0 0.04761905 0.04761905 0.00000000 1.0 0.07142857 0.07142857 -0.00000000 1.0 0.09523810 0.09523810 0.00000000 1.0 0.11904762 0.11904762 0.00000000 1.0 0.14285714 0.14285714 -0.00000000 1.0 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