There is no such information.
What you can do is switching off selectively the SO contribution for
individual atoms. When you then compare your anisotropy energies, you
can find out the contributions from different atoms.
PS: In most cases it is trivial due to the heavy atom , when you
have several heavier atoms, then such an analysis might make sense.
On 7/5/19 7:48 AM, Tuvshin D wrote:
Dear Users, after spin orbit calculation of MCA is finished, where can I
get orbital contribution matrix to see which atoms of the system gives
most of anisotropic energy.
Best, T.
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