! Pwscf input file created with pymatgen.py ! Compound: LaAu &control calculation = 'bands' prefix = 'LaAu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2213171958231985 celldm(2) = 1.0000000000000000 celldm(3) = 0.8049759283858606 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7787546306964216 nat = 4 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 424.00000000 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 Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 392 0.00000000 0.00000000 0.00000000 1.0 0.00624657 0.00624657 0.00000000 1.0 0.01249314 0.01249314 0.00000000 1.0 0.01873970 0.01873970 0.00000000 1.0 0.02498627 0.02498627 0.00000000 1.0 0.03123284 0.03123284 0.00000000 1.0 0.03747941 0.03747941 0.00000000 1.0 0.04372597 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