! Pwscf input file created with ciftopw.py ! Compound: Cr &control calculation = 'bands' prefix = 'Cr' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 4.9173560659753868 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5000000000000001 celldm(5) = 0.5000000000000001 celldm(6) = 0.5000000000000003 nat = 1 ntyp = 1 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 ATOMIC_POSITIONS crystal K_POINTS crystal 564 0.00000000 0.00000000 0.00000000 1.0 0.00581395 -0.00000000 0.00581395 1.0 0.01162791 -0.00000000 0.01162791 1.0 0.01744186 0.00000000 0.01744186 1.0 0.02325581 -0.00000000 0.02325581 1.0 0.02906977 0.00000000 0.02906977 1.0 0.03488372 0.00000000 0.03488372 1.0 0.04069767 -0.00000000 0.04069767 1.0 0.04651163 -0.00000000 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