! Pwscf input file created with ciftopw.py ! Compound: TeAuCl7 &control calculation = 'bands' prefix = 'TeAuCl7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.2938873807960025 celldm(2) = 1.0206240084611315 celldm(3) = 1.1850872554204126 celldm(4) = 0.2034708723691878 celldm(5) = 0.0202444362475348 celldm(6) = 0.0113443967953721 nat = 18 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 424.00000000 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 Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 182 0.50000000 0.00000000 0.00000000 1.0 0.47619048 0.00000000 0.00000000 1.0 0.45238095 0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.40476190 0.00000000 0.00000000 1.0 0.38095238 0.00000000 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