! Pwscf input file created with pymatgen.py ! Compound: CrB &control calculation = 'bands' prefix = 'CrB' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.8915973202828269 celldm(2) = 1.0000000000000002 celldm(3) = 0.7040139254673584 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7487990573083687 nat = 4 ntyp = 2 ecutwfc = 49.00000000 ecutrho = 457.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Cr 51.9961 Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 568 0.00000000 0.00000000 0.00000000 1.0 0.00468706 0.00468706 0.00000000 1.0 0.00937411 0.00937411 0.00000000 1.0 0.01406117 0.01406117 0.00000000 1.0 0.01874823 0.01874823 0.00000000 1.0 0.02343529 0.02343529 0.00000000 1.0 0.02812234 0.02812234 0.00000000 1.0 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