! Pwscf input file created with ciftopw.py ! Compound: Cr3C2 &control calculation = 'bands' prefix = 'Cr3C2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.1454245419559044 celldm(2) = 1.0000000000000000 celldm(3) = 1.4381500632475961 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8265997758445857 nat = 10 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 430 0.00000000 0.00000000 0.00000000 1.0 0.00448742 0.00448742 0.00000000 1.0 0.00897484 0.00897484 0.00000000 1.0 0.01346226 0.01346226 0.00000000 1.0 0.01794968 0.01794968 0.00000000 1.0 0.02243710 0.02243710 0.00000000 1.0 0.02692452 0.02692452 0.00000000 1.0 0.03141194 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