! Pwscf input file created with ciftopw.py ! Compound: CsTe4 &control calculation = 'bands' prefix = 'CsTe4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.7685435558539986 celldm(2) = 1.0783694757068352 celldm(3) = 1.9427669503156741 celldm(4) = 0.0667963389185333 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 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 165 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.04166667 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.20833333 1.0 0.00000000 0.00000000 0.25000000 1.0 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