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

[Peter Blaha]

I do not have experience with mBJ for organic molecules/crystals.

For sure, when simulating an isolated molecule in a big box, the resulting
grad rho/rho average is "meaningless". For a "real" crystal (even when it is
very loosely packed, it might be ok (or not ?? as mentioned - no own experience).

No, different RMT should not produce different grad rho/rho (at least when you are
always fully converged).

Am 22.08.2013 17:33, schrieb 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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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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