! Pwscf input file created with pymatgen.py ! Compound: HfAl &control calculation = 'bands' prefix = 'HfAl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6854175478670452 celldm(2) = 1.0000000000000002 celldm(3) = 0.7572756655179315 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8345172201950434 nat = 4 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 266.00000000 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 Al 26.9815 Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 446 0.00000000 0.00000000 0.00000000 1.0 0.00514248 0.00514248 0.00000000 1.0 0.01028495 0.01028495 0.00000000 1.0 0.01542743 0.01542743 0.00000000 1.0 0.02056991 0.02056991 0.00000000 1.0 0.02571238 0.02571238 0.00000000 1.0 0.03085486 0.03085486 0.00000000 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