! Pwscf input file created with ciftopw.py ! Compound: Te2AuCl &control calculation = 'bands' prefix = 'Te2AuCl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.8385748735241911 celldm(2) = 1.0000000000000000 celldm(3) = 1.4003852894974151 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7941167895456012 nat = 8 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 324 0.00000000 0.00000000 0.00000000 1.0 0.00633383 0.00633383 0.00000000 1.0 0.01266767 0.01266767 0.00000000 1.0 0.01900150 0.01900150 0.00000000 1.0 0.02533533 0.02533533 0.00000000 1.0 0.03166917 0.03166917 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