[Wien] XC fit for mBJ

Peter Blaha pblaha at theochem.tuwien.ac.at
Wed May 3 15:45:13 CEST 2017


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
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