! Pwscf input file created with ciftopw.py ! Compound: Cr2B &control calculation = 'bands' prefix = 'Cr2B' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.6523714501081237 celldm(2) = 0.9296434627602148 celldm(3) = 0.5186091850466281 celldm(4) = 0.1381315875518899 celldm(5) = 0.3901960576783233 celldm(6) = 0.8580071527107324 nat = 12 ntyp = 2 ecutwfc = 80.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 405 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 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