! Pwscf input file created with ciftopw.py ! Compound: TePdI2 &control calculation = 'bands' prefix = 'TePdI2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.2581025719299994 celldm(2) = 1.6167048054919910 celldm(3) = 2.0517162471395887 celldm(4) = 0.3603224484001945 celldm(5) = 0.1505706845235078 celldm(6) = 0.1376174204569254 nat = 8 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 I 126.9045 I.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 235 0.50000000 -0.00000000 0.00000000 1.0 0.48648649 -0.00000000 -0.00000000 1.0 0.47297297 -0.00000000 0.00000000 1.0 0.45945946 -0.00000000 0.00000000 1.0 0.44594595 -0.00000000 0.00000000 1.0 0.43243243 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