! Pwscf input file created with ciftopw.py ! Compound: Zr2Cu &control calculation = 'bands' prefix = 'Zr2Cu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8373289792151901 celldm(2) = 1.0000000000000000 celldm(3) = 1.4582375907493803 celldm(4) = 0.5277240336017125 celldm(5) = 0.5277240336017125 celldm(6) = 0.8053291468080410 nat = 6 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 371 0.00000000 0.00000000 0.00000000 1.0 0.01428571 0.01428571 0.00000000 1.0 0.02857143 0.02857143 0.00000000 1.0 0.04285714 0.04285714 0.00000000 1.0 0.05714286 0.05714286 0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.08571429 0.08571429 0.00000000 1.0 0.10000000 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