! Pwscf input file created with ciftopw.py ! Compound: ZrGeRu &control calculation = 'bands' prefix = 'ZrGeRu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.5797304730091124 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6147855374850301 celldm(5) = -0.5301537645466072 celldm(6) = 0.1449393020316376 nat = 18 ntyp = 3 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Zr 91.2240 Zr.rel-pbe-n-nc.UPF Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 263 0.00000000 0.00000000 0.00000000 1.0 -0.01077782 0.01077782 0.01077782 1.0 -0.02155564 0.02155564 0.02155564 1.0 -0.03233346 0.03233346 0.03233346 1.0 -0.04311128 0.04311128 0.04311128 1.0 -0.05388910 0.05388910 0.05388910 1.0 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