[Wien] volume_optimization

[Torsten Andersen]

Sorry for being too fast. I overlooked that it was TiC. You are doing 
something wrong (structure file or initialization parameters). TiC is in 
the UG...

Cheers,
Torsten.


Torsten Andersen wrote:
> Dear Mr. Thapa,
> 
> it is not unusual that the theoretical lattice constant differs by 20% 
> with respect to the experimental one. You should try different 
> XC-Potentials in order to see which one comes closest.
> 
> For (ii) and (iii), the lattice constants in the Wien code are the ones 
> in the unit cell, so there is usually direct correspondence to experiment.
> 
> Best regards,
> Torsten Andersen.
> 
> 
> RK_Thapa wrote:
> 
>>Dear S. Cottenier,
>>I have a question with regard to lattice constant by volume optimization.
>>(i) For TiC case, experimental a=3.328Ang, whereas by volume optimisation it comes out quite different like a=2.734 Ang.
>>(ii) Is it that we have to divide by 4 the volume obtained by volume_optimization as it TiC is a FCC structure.
>>(iii) Similarly, the case of BCC crystals, we  must divide volume by 2, then we are getting the correct value of theoretical lattice constant.
>>Requesting you to answer me please. Sorry for the simple question and doubt.
>>Regards,
>>R.K.Thapa
>>Mizoram,India
>>
>>
>>_______________________________________________
>>Wien mailing list
>>Wien at zeus.theochem.tuwien.ac.at
>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> 

-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/