! Pwscf input file created with ciftopw.py ! Compound: BaC2 &control calculation = 'bands' prefix = 'BaC2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.4025075925936417 celldm(2) = 1.0000000000000000 celldm(3) = 1.8185658449296553 celldm(4) = 0.2577607059519614 celldm(5) = 0.2577607059519614 celldm(6) = 0.4308096628820292 nat = 6 ntyp = 2 ecutwfc = 41.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 332 0.00000000 0.00000000 0.00000000 1.0 0.01136364 0.01136364 0.00000000 1.0 0.02272727 0.02272727 0.00000000 1.0 0.03409091 0.03409091 0.00000000 1.0 0.04545455 0.04545455 0.00000000 1.0 0.05681818 0.05681818 0.00000000 1.0 0.06818182 0.06818182 0.00000000 1.0 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