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

[Fabiana Da Pieve]

Ok, great.

I think I can proceed the way I am doing. (I just needed some confirmations...)
Thank you very much Prof. Blaha for your answer !

Fabiana




2013/8/22, Peter Blaha <pblaha at theochem.tuwien.ac.at>:
> 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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