! Pwscf input file created with ciftopw.py ! Compound: CaSi2 &control calculation = 'bands' prefix = 'CaSi2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.6931572906749892 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9304389613529830 celldm(5) = 0.9304389613529830 celldm(6) = 0.9304389613529828 nat = 6 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 274.00000000 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 Ca 40.0780 Ca.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 299 0.00000000 0.00000000 0.00000000 1.0 0.01063830 -0.00000000 -0.00000000 1.0 0.02127660 -0.00000000 -0.00000000 1.0 0.03191489 0.00000000 0.00000000 1.0 0.04255319 -0.00000000 -0.00000000 1.0 0.05319149 0.00000000 0.00000000 1.0 0.06382979 0.00000000 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