! Pwscf input file created with ciftopw.py ! Compound: HfCr2 &control calculation = 'bands' prefix = 'HfCr2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.5407397584413758 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5000000000000001 celldm(5) = 0.5000000000000001 celldm(6) = 0.5000000000000001 nat = 6 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Hf 178.4900 Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 296 0.00000000 0.00000000 0.00000000 1.0 0.01136364 0.00000000 0.01136364 1.0 0.02272727 0.00000000 0.02272727 1.0 0.03409091 -0.00000000 0.03409091 1.0 0.04545455 0.00000000 0.04545455 1.0 0.05681818 0.00000000 0.05681818 1.0 0.06818182 -0.00000000 0.06818182 1.0 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