ABINIT Discussion Forums

Hi all,

Is there any possibility to find out the irreducible representations of KS orbitals obtained from abinit for molecules in a box ?

Bests

Good question.

This has been worked on from time to time, but is still not in production. The principle is simple, if you already have the wf in a box: apply each symmetry operation in turn, and check the effect on the wf (which should be real), in terms of norm and sign. That gives you the characters - compare to the tables for your point group and you have the irreps. Of course what you want is for abinit to do it for you automatically - not yet I'm afraid.

Matthieu