! Pwscf input file created with ciftopw.py ! Compound: Ni(TePd)2 &control calculation = 'bands' prefix = 'NixTePdx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0724257390357721 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.7220818301894500 celldm(5) = -0.5871782142407674 celldm(6) = 0.3092600444302177 nat = 10 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 311 0.00000000 0.00000000 0.00000000 1.0 -0.00819102 0.00819102 0.00819102 1.0 -0.01638204 0.01638204 0.01638204 1.0 -0.02457306 0.02457306 0.02457306 1.0 -0.03276409 0.03276409 0.03276409 1.0 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