[Wien] XC fit for mBJ

[Laurence Marks]

OK...except the finite SH harmonic expansion suffers from aliasing, so
(0,0) changes. I did a quick check and the default (14) is about 1E-6
off whereas going up to 31 was about converged to about 1E-7.

On Wed, May 3, 2017 at 8:45 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at> wrote:
> 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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-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
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