! Pwscf input file created with ciftopw.py ! Compound: Zr2Si4Ni3 &control calculation = 'bands' prefix = 'Zr2Si4Ni3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.9556527211363548 celldm(2) = 1.0000000000000002 celldm(3) = 0.9350016236992250 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7512425573009476 nat = 18 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 236.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.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 298 0.00000000 0.00000000 0.00000000 1.0 0.00815747 0.00815747 0.00000000 1.0 0.01631495 0.01631495 0.00000000 1.0 0.02447242 0.02447242 0.00000000 1.0 0.03262989 0.03262989 0.00000000 1.0 0.04078737 0.04078737 0.00000000 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