! Pwscf input file created with ciftopw.py ! Compound: SiNi &control calculation = 'bands' prefix = 'SiNi' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.3116848032599995 celldm(2) = 1.5508982035928143 celldm(3) = 1.6826347305389222 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 8 ntyp = 2 ecutwfc = 44.00000000 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 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 440 0.00000000 0.00000000 0.00000000 1.0 0.01041667 0.00000000 0.00000000 1.0 0.02083333 0.00000000 0.00000000 1.0 0.03125000 0.00000000 0.00000000 1.0 0.04166667 0.00000000 0.00000000 1.0 0.05208333 0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 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