! Pwscf input file created with ciftopw.py ! Compound: Ti3Hg &control calculation = 'bands' prefix = 'Ti3Hg' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8020087049430007 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 8 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 416.00000000 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 Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 238 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01612903 0.00000000 1.0 0.00000000 0.03225806 0.00000000 1.0 0.00000000 0.04838710 0.00000000 1.0 0.00000000 0.06451613 0.00000000 1.0 0.00000000 0.08064516 0.00000000 1.0 0.00000000 0.09677419 0.00000000 1.0 0.00000000 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