! Pwscf input file created with ciftopw.py ! Compound: ZrCu &control calculation = 'bands' prefix = 'ZrCu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.0314352238483071 celldm(2) = 1.0000000000000000 celldm(3) = 1.0059514472335684 celldm(4) = 0.1600890798041197 celldm(5) = 0.1600890798041197 celldm(6) = -0.2831813322655002 nat = 8 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 237.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Zr 91.2240 Zr.rel-pbe-n-nc.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 315 0.00000000 0.00000000 0.00000000 1.0 0.00974141 0.00974141 0.00156878 1.0 0.01948283 0.01948283 0.00313755 1.0 0.02922424 0.02922424 0.00470633 1.0 0.03896565 0.03896565 0.00627510 1.0 0.04870707 0.04870707 0.00784388 1.0 0.05844848 0.05844848 0.00941265 1.0 0.06818989 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