! Pwscf input file created with pymatgen.py ! Compound: Al2Cu &control calculation = 'bands' prefix = 'Al2Cu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.4050286483723404 celldm(2) = 0.8217643144496908 celldm(3) = 0.8138851367844735 celldm(4) = 0.2524630804769006 celldm(5) = 0.6064199865325161 celldm(6) = 0.6162883656627189 nat = 6 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 237.00000000 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 Al 26.9815 Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 417 0.00000000 0.00000000 0.00000000 1.0 0.01315789 0.00000000 0.01315789 1.0 0.02631579 0.00000000 0.02631579 1.0 0.03947368 0.00000000 0.03947368 1.0 0.05263158 0.00000000 0.05263158 1.0 0.06578947 0.00000000 0.06578947 1.0 0.07894737 0.00000000 0.07894737 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