! 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) = 4.3104649809089999 celldm(2) = 2.4199912319158265 celldm(3) = 5.0241122314774227 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 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 460 0.00000000 0.00000000 0.00000000 1.0 0.00724638 0.00000000 0.00000000 1.0 0.01449275 0.00000000 0.00000000 1.0 0.02173913 0.00000000 0.00000000 1.0 0.02898551 0.00000000 0.00000000 1.0 0.03623188 0.00000000 0.00000000 1.0 0.04347826 0.00000000 0.00000000 1.0 0.05072464 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