! Pwscf input file created with ciftopw.py ! Compound: Co2Si3 &control calculation = 'bands' prefix = 'Co2Si3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8908258264259992 celldm(2) = 1.0000000000000000 celldm(3) = 1.6322124570118457 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Co 58.9332 Co.rel-pbe-oncvpsp.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 276 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01612903 0.00000000 1.0 0.00000000 0.03225806 0.00000000 1.0 0.00000000 0.04838710 0.00000000 1.0 0.00000000 0.06451613 0.00000000 1.0 0.00000000 0.08064516 0.00000000 1.0 0.00000000 0.09677419 0.00000000 1.0 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