! Pwscf input file created with ciftopw.py ! Compound: Hf2Si4Ni3 &control calculation = 'bands' prefix = 'Hf2Si4Ni3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.7868408794420301 celldm(2) = 1.0000000000000000 celldm(3) = 0.9446682985663861 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7484688838333520 nat = 18 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 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 Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 300 0.00000000 0.00000000 0.00000000 1.0 0.00817041 0.00817041 0.00000000 1.0 0.01634083 0.01634083 0.00000000 1.0 0.02451124 0.02451124 0.00000000 1.0 0.03268166 0.03268166 0.00000000 1.0 0.04085207 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