! Pwscf input file created with ciftopw.py ! Compound: K2TeCl6 &control calculation = 'bands' prefix = 'K2TeCl6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.5493946420249891 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5000043766357676 celldm(5) = -0.5000043766357676 celldm(6) = 0.0000087532715353 nat = 9 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 278.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-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 239 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01612903 1.0 0.00000000 0.00000000 0.03225806 1.0 -0.00000000 0.00000000 0.04838710 1.0 0.00000000 0.00000000 0.06451613 1.0 0.00000000 0.00000000 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