! Pwscf input file created with ciftopw.py ! Compound: NaSi2Pd3 &control calculation = 'bands' prefix = 'NaSi2Pd3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5817698773560149 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6354600422423060 celldm(5) = -0.4398649568144581 celldm(6) = 0.0753249990567644 nat = 12 ntyp = 3 ecutwfc = 67.00000000 ecutrho = 448.00000000 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 299 0.00000000 0.00000000 0.00000000 1.0 -0.00904733 0.00904733 0.00904733 1.0 -0.01809465 0.01809465 0.01809465 1.0 -0.02714198 0.02714198 0.02714198 1.0 -0.03618931 0.03618931 0.03618931 1.0 -0.04523664 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