! Pwscf input file created with ciftopw.py ! Compound: ZrB12 &control calculation = 'bands' prefix = 'ZrB12' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8939074780710765 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.4999999999999999 celldm(5) = 0.4999999999999999 celldm(6) = 0.5000000000000001 nat = 13 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 325.00000000 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 B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 289 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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