[Wien] the "c" parameter in TB-mBJ

[tran at theochem.tuwien.ac.at]

Hi,

I have not really observed a larger dependence of the mBJ results on the
atomic radii than for a normal GGA calculation.

But, just to remind you:
the more the size of the basis set is large, the less the results will
depend on the choice of the atomic radii RMT.

F. Tran

On Thu, 22 Aug 2013, Fabiana Da Pieve wrote:

> Dear Wien2k developers and users
> 
> I am running several TB-mBJ calculations to be compared with some GW results for organic crystals. My aim is to plug the mBJ .vcould and .r2v into a code for
> resonant spectroscopies (if it comes out that mBJ describes well the electronic structure of the systems).
> The calculations are running and I see that indeed the GGA starting gap is *slowly* opening, very good sign. But I also would like to check what Prof. Blaha
> suggested some time ago, i.e. to use the "c" parameter from graphite,  as the average of gradrho/rho might be ill-defined for my open structures.
> 
> Now, for my open structures, I needed to choose a certain radius for the carbon atoms, which is different from the one that wien2k was suggesting when I constructed
> the .struct file from an .xsf file.
> 
> So, when I launch the calculation for graphite (in order ot use the resulting "c" parameter also for my open structures), do I have to set the same radius I have
> chosen for the carbon atoms for my open structures, or leave it as it is chosen by Wien2k ?
> 
> I think that in the APW method results should be in principle independent on the choice of the radius (I hope I am not totally wrong here), but I guess somehow it
> could influence gradrho/rho.
> 
> Thank you very much
> 
> Fabiana
> VUB, Free University of Brussels
> 
>  
> 
>