! Pwscf input file created with ciftopw.py ! Compound: Y2Cr2C3 &control calculation = 'bands' prefix = 'Y2Cr2C3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.4007249816446219 celldm(2) = 1.0000000000000000 celldm(3) = 1.0082075558643300 celldm(4) = 0.2665307814278252 celldm(5) = 0.2665307814278252 celldm(6) = 0.8100881179892641 nat = 7 ntyp = 3 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 Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 390 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.01562500 0.00000000 1.0 0.03125000 0.03125000 0.00000000 1.0 0.04687500 0.04687500 -0.00000000 1.0 0.06250000 0.06250000 0.00000000 1.0 0.07812500 0.07812500 -0.00000000 1.0 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