Output eigenvectors/eigenfunctions in band calculations.

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Dear all,

When calculating band structures, is there a way to output the eigenvectors at each k-point, which should describe the orbital contributions (s,p,d) of each element?
Your help is much appreciated.

S.Z.

  • Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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The keyword "mulliken" will probably do what you want.

nwpw
  mulliken
end

Unfortunately, I put this capability in the code since the last release, so you'll need to get the latest development source tree.

Eric Bylaska


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