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

[Fabiana Da Pieve]

Ok, thank you very much for your anwer

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.
>
> yes, sure. (I am using a quite big size of the basis set, but if I
increase it more my code for resonant spectroscopies will essentially
explodes !)

Thank you very much

Fabiana










> 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
>>
>>
>>
>>
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