! Pwscf input file created with ciftopw.py ! Compound: Ti3Te4 &control calculation = 'bands' prefix = 'Ti3Te4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0437547508641067 celldm(2) = 1.0000000000000000 celldm(3) = 0.9287323089486076 celldm(4) = 0.4565501753111094 celldm(5) = 0.4565501753111094 celldm(6) = 0.8668528302450481 nat = 7 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 Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 336 0.00000000 0.00000000 0.00000000 1.0 0.02000000 0.02000000 0.00000000 1.0 0.04000000 0.04000000 0.00000000 1.0 0.06000000 0.06000000 -0.00000000 1.0 0.08000000 0.08000000 0.00000000 1.0 0.10000000 0.10000000 0.00000000 1.0 0.12000000 0.12000000 -0.00000000 1.0 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