Output eigenvectors/eigenfunctions in band calculations.
Just Got Here
1:58:24 AM PST - Tue, Nov 6th 2012
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.

Gets Around
4:50:04 PM PST - Tue, Nov 6th 2012
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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