! Pwscf input file created with pymatgen.py ! Compound: TiPd &control calculation = 'bands' prefix = 'TiPd' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.2836738652439994 celldm(2) = 1.6355507868383408 celldm(3) = 1.7521459227467813 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 4 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 Ti 47.8670 Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 512 0.00000000 0.00000000 0.00000000 1.0 0.00877193 0.00000000 0.00000000 1.0 0.01754386 0.00000000 0.00000000 1.0 0.02631579 -0.00000000 0.00000000 1.0 0.03508772 0.00000000 0.00000000 1.0 0.04385965 0.00000000 0.00000000 1.0 0.05263158 -0.00000000 0.00000000 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