! Pwscf input file created with ciftopw.py ! Compound: Li2TeO3 &control calculation = 'bands' prefix = 'Li2TeO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2291234784548237 celldm(2) = 1.0000000000000000 celldm(3) = 2.5359229171140525 celldm(4) = 0.0440636734442664 celldm(5) = 0.0440636734442664 celldm(6) = -0.5615345110659473 nat = 24 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 299 0.00000000 0.00000000 0.00000000 1.0 0.00800495 0.00800495 0.00089449 1.0 0.01600989 0.01600989 0.00178898 1.0 0.02401484 0.02401484 0.00268347 1.0 0.03201979 0.03201979 0.00357796 1.0 0.04002473 0.04002473 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