! Pwscf input file created with ciftopw.py ! Compound: BaCd2 &control calculation = 'bands' prefix = 'BaCd2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3904850430242242 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6891347718619665 celldm(5) = -0.1826840151179295 celldm(6) = -0.1281812130201039 nat = 6 ntyp = 2 ecutwfc = 38.00000000 ecutrho = 639.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 311 0.00000000 0.00000000 0.00000000 1.0 -0.00807483 0.00807483 0.00807483 1.0 -0.01614965 0.01614965 0.01614965 1.0 -0.02422448 0.02422448 0.02422448 1.0 -0.03229931 0.03229931 0.03229931 1.0 -0.04037413 0.04037413 0.04037413 1.0 -0.04844896 0.04844896 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