! Pwscf input file created with pymatgen.py ! Compound: LaPd &control calculation = 'bands' prefix = 'LaPd' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.0701516607491399 celldm(2) = 1.0000000000000000 celldm(3) = 0.7954835108504802 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7732462125982428 nat = 4 ntyp = 2 ecutwfc = 50.00000000 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 La 138.9055 La.rel-pbe-n-nc.UPF Pd 106.4200 Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 398 0.00000000 0.00000000 0.00000000 1.0 0.00626597 0.00626597 0.00000000 1.0 0.01253194 0.01253194 0.00000000 1.0 0.01879792 0.01879792 0.00000000 1.0 0.02506389 0.02506389 0.00000000 1.0 0.03132986 0.03132986 0.00000000 1.0 0.03759583 0.03759583 0.00000000 1.0 0.04386180 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