! Pwscf input file created with pymatgen.py ! Compound: TiNi &control calculation = 'bands' prefix = 'TiNi' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.2912327691999996 celldm(2) = 1.4964285714285717 celldm(3) = 1.6539285714285716 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 Ni 58.6934 Ni.rel-pbe-n-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 528 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 1.0 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