! Pwscf input file created with pymatgen.py ! Compound: TiCu2 &control calculation = 'bands' prefix = 'TiCu2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.6773256436991062 celldm(2) = 1.0000000000000000 celldm(3) = 0.9582208497197114 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5176647881612663 nat = 6 ntyp = 2 ecutwfc = 52.00000000 ecutrho = 576.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 422 0.00000000 0.00000000 0.00000000 1.0 0.00716203 0.00716203 0.00000000 1.0 0.01432407 0.01432407 0.00000000 1.0 0.02148610 0.02148610 0.00000000 1.0 0.02864813 0.02864813 0.00000000 1.0 0.03581016 0.03581016 0.00000000 1.0 0.04297220 0.04297220 0.00000000 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