Dear All
In my definition of the PAO.basis for Ge atoms, i didnot find how to
specify the n when there are semicore states.
it is discribed in my *fdf file:
-----------------------------------
%block PAO.basis
Ge 4 split 0.0
n=3 2 2 E 50 2.5
4.5 4.5
n=4 0 2 P 2
5.0 5.0
1 2 P 2
5.0 5.0
%endblock PAO.basis
-----------------------------------
and the output file says:
----------------
Semicore shell(s) with 4 electrons included in the valence for
Ge
Please specify n if there are semicore states
Stopping Program
---------------
How to specify the n with semicore states here ?
