! Pwscf input file created with ciftopw.py ! Compound: CrC &control calculation = 'bands' prefix = 'CrC' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.3850393874676117 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5000000000000001 celldm(5) = 0.5000000000000001 celldm(6) = 0.4999999999999999 nat = 2 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 327.00000000 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 C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 514 0.00000000 0.00000000 0.00000000 1.0 0.00641026 -0.00000000 0.00641026 1.0 0.01282051 -0.00000000 0.01282051 1.0 0.01923077 -0.00000000 0.01923077 1.0 0.02564103 -0.00000000 0.02564103 1.0 0.03205128 -0.00000000 0.03205128 1.0 0.03846154 -0.00000000 0.03846154 1.0 0.04487179 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