[Wien] XC fit for mBJ

[Peter Blaha]

Remember, in output0grr we calculate just the average of grad rho / rho

For this average inside the sphere, only the lm=0 term is essential, 
non-spherical terms of the fit of grad rho/rho do not enter.

On 05/03/2017 03:39 PM, Laurence Marks wrote:
> I just had a look at *.output*grr* for an mBJ case, and noticed that
> the XC fit is best described as awful. Has anyone investigated
> whether, similar to -eece, a much larger spherical harmonic expansion
> should be used. Maybe it does not matter.
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------