! Pwscf input file created with ciftopw.py ! Compound: CaSi3 &control calculation = 'bands' prefix = 'CaSi3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.4678484786620292 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999999 celldm(4) = -0.5494512334801995 celldm(5) = -0.5494512334801995 celldm(6) = 0.0989024669603996 nat = 16 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 231 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01612903 1.0 -0.00000000 0.00000000 0.03225806 1.0 -0.00000000 -0.00000000 0.04838710 1.0 -0.00000000 0.00000000 0.06451613 1.0 -0.00000000 0.00000000 0.08064516 1.0 -0.00000000 -0.00000000 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