! Pwscf input file created with ciftopw.py ! Compound: ZrZn2 &control calculation = 'bands' prefix = 'ZrZn2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8825494545491210 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5000000000000001 celldm(5) = 0.5000000000000001 celldm(6) = 0.5000000000000001 nat = 6 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 276.00000000 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 Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 291 0.00000000 0.00000000 0.00000000 1.0 0.01162791 0.00000000 0.01162791 1.0 0.02325581 0.00000000 0.02325581 1.0 0.03488372 0.00000000 0.03488372 1.0 0.04651163 0.00000000 0.04651163 1.0 0.05813953 0.00000000 0.05813953 1.0 0.06976744 0.00000000 0.06976744 1.0 0.08139535 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