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

[Fabiana Da Pieve]

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
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