! Pwscf input file created with ciftopw.py ! Compound: Hf3(NiGe)4 &control calculation = 'bands' prefix = 'Hf3xNiGex4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.1067775795803847 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8640880318867601 celldm(5) = -0.6227770990378015 celldm(6) = 0.4868651309245620 nat = 11 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 266.00000000 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 Hf 178.4900 Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 340 0.00000000 0.00000000 0.00000000 1.0 -0.00606338 0.00606338 0.00606338 1.0 -0.01212676 0.01212676 0.01212676 1.0 -0.01819014 0.01819014 0.01819014 1.0 -0.02425352 0.02425352 0.02425352 1.0 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