! Pwscf input file created with pymatgen.py ! Compound: HfPd5 &control calculation = 'bands' prefix = 'HfPd5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.9698442258150060 celldm(2) = 1.0000000000000000 celldm(3) = 2.2216488814159185 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7939419849864413 nat = 6 ntyp = 2 ecutwfc = 48.00000000 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 Hf 178.4900 Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 300 0.00000000 0.00000000 0.00000000 1.0 0.00633445 0.00633445 0.00000000 1.0 0.01266890 0.01266890 0.00000000 1.0 0.01900335 0.01900335 0.00000000 1.0 0.02533780 0.02533780 0.00000000 1.0 0.03167225 0.03167225 0.00000000 1.0 0.03800670 0.03800670 0.00000000 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