! Pwscf input file created with ciftopw.py ! Compound: NbSiPd &control calculation = 'bands' prefix = 'NbSiPd' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.1185978005630002 celldm(2) = 1.7069285903902307 celldm(3) = 1.9761083089992035 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 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 Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-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 368 0.00000000 0.00000000 0.00000000 1.0 0.01190476 0.00000000 0.00000000 1.0 0.02380952 0.00000000 0.00000000 1.0 0.03571429 0.00000000 0.00000000 1.0 0.04761905 0.00000000 0.00000000 1.0 0.05952381 -0.00000000 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