! Pwscf input file created with ciftopw.py ! Compound: Cs2Te3 &control calculation = 'bands' prefix = 'Cs2Te3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0642888470085090 celldm(2) = 1.0000000000000002 celldm(3) = 1.1685586882573682 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3183339345534738 nat = 10 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 248 0.00000000 0.00000000 0.00000000 1.0 0.01354523 0.01354523 0.00000000 1.0 0.02709047 0.02709047 0.00000000 1.0 0.04063570 0.04063570 0.00000000 1.0 0.05418094 0.05418094 0.00000000 1.0 0.06772617 0.06772617 0.00000000 1.0 0.08127141 0.08127141 0.00000000 1.0 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