! Pwscf input file created with ciftopw.py ! Compound: ZrCr2 &control calculation = 'bands' prefix = 'ZrCr2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6409576130468526 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 294 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 0.07954545 0.00000000 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