! Pwscf input file created with ciftopw.py ! Compound: BaPd &control calculation = 'bands' prefix = 'BaPd' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.8739846451466047 celldm(2) = 1.0000000000000002 celldm(3) = 0.7448146424995488 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7603633586742196 nat = 4 ntyp = 2 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 Ba 137.3270 Ba.rel-pbe-spn-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 380 0.00000000 0.00000000 0.00000000 1.0 0.00676267 0.00676267 0.00000000 1.0 0.01352535 0.01352535 0.00000000 1.0 0.02028802 0.02028802 0.00000000 1.0 0.02705069 0.02705069 0.00000000 1.0 0.03381337 0.03381337 0.00000000 1.0 0.04057604 0.04057604 0.00000000 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