! Pwscf input file created with ciftopw.py ! Compound: ScSi3Ni2 &control calculation = 'bands' prefix = 'ScSi3Ni2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 22.7864402537350870 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9495556818764080 celldm(5) = -0.9495556818764080 celldm(6) = 0.8991113637528160 nat = 12 ntyp = 3 ecutwfc = 51.00000000 ecutrho = 402.00000000 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 Sc 44.9559 Sc.rel-pbe-spn-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 329 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00847458 1.0 0.00000000 0.00000000 0.01694915 1.0 0.00000000 0.00000000 0.02542373 1.0 0.00000000 0.00000000 0.03389831 1.0 0.00000000 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