! Pwscf input file created with ciftopw.py ! Compound: LiGeTe2 &control calculation = 'bands' prefix = 'LiGeTe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.7099620501949993 celldm(2) = 1.2587181254307374 celldm(3) = 1.5630599586492071 celldm(4) = 0.2461532930289932 celldm(5) = 0.2230799846889283 celldm(6) = 0.3293610759468216 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 Ge 72.6400 Ge.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 165 0.50000000 0.00000000 0.00000000 1.0 0.47916667 -0.00000000 0.00000000 1.0 0.45833333 -0.00000000 -0.00000000 1.0 0.43750000 -0.00000000 -0.00000000 1.0 0.41666667 -0.00000000 0.00000000 1.0 0.39583333 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