[Pw_forum] mean value point for arbitrary lattices

[degironc]

The paper by Baldereschi on the mean value point  [Phys. Rev. B 7, 5212 
- 5215 (1973)] is the "father" of all schemes  on BZ integration based 
on "mean value" or "special" points.
A generalization of  Baldereschi's idea to more than just one point is 
given by Chadi and Cohen, Phys. Rev. B 8, 5747 - 5753 (1973).
Monkhorst and Pack  give a simpler (in my opinion) and more flexible 
generation scheme.  For cubic lattices the two schemes lead to the same 
set of points.
Accurate integration with just a few points is only possible when the 
system is highly symmetric.

stefano

Nicolas Chamel wrote:

>>Dear Nicolas,
>>I am not sure I understood you question correctly, I guess you are
>>thinking of H.J. Mokhorst & J.D. Pack, Phys. Rev. B 13, 5188 (1976).
>>
>>-- 
>>Lorenzo Paulatto
>>+39 040 3787 312
>>http://people.sissa.it/~paulatto/ 
>>    
>>
>
>Thanks for your reply. The scheme proposed by Monkhorst and Pack is different from that of Baldereschi (who was looking for just one point) and is not optimized to find only one good special point. In the method of Monkhorst and Pack, considering only one special point leads to k=0 for any lattice. 
>
>I'm wondering if the mean value point of Baldereschi has been calculated for any kinds of lattices and tabulated somewhere as a function of the lattice constants. But probably it's faster to find it myself. 
>
>Nicolas Chamel
>
>Institut d'Astronomie et d'Astrophysique
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