! 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) = 8.0394630539914278 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.2573039569173597 celldm(5) = -0.2573039569173597 celldm(6) = -0.4853920861652801 nat = 6 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 388 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01162791 1.0 0.00000000 0.00000000 0.02325581 1.0 0.00000000 0.00000000 0.03488372 1.0 0.00000000 0.00000000 0.04651163 1.0 0.00000000 0.00000000 0.05813953 1.0 0.00000000 0.00000000 0.06976744 1.0 0.00000000 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