[Wien] A question on minimization of positions.

[Torsten Andersen]

Well, if it only was that easy :-)

The answer is in principle easy enough... infinitely many... the task 
you face is then to approximate infinity. The k-points is a parameter 
used for integrations in three dimensions (also called k-sum).

Some systems are easy, but others (like simple metals) may require huge 
numbers of k-points and big cutoff parameters for the calculation to 
converged towards something meaningful.

I would suggest that you start with a few, then increase the number 
until you feel certain that your result is meaningful. Just because it 
comes out of a computer programme that 1000's of people are using 
doesn't mean that you should accept the output without checking that 
what you get makes sense.

Oh, and remember to leave enough space between the spheres...

Best regards,
Torsten Andersen.

zhgh at theory.issp.ac.cn wrote:
> Dear all,
>      Would you please tell me how many k-points are enough to run
> mini_lapw on structure optimization ?
>      Many thanks for your help!
> Best wishes!
> 
> 

-- 
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/

Symposium on Excited-state properties of solids, Mannheim 2005:
See: http://cmt.physik.uni-kl.de/XSM05/