[Pw_forum] mean value point for arbitrary lattices

Nicolas Chamel nchamel at ulb.ac.be
Fri Apr 27 14:45:44 CEST 2007


>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
Universite Libre de Bruxelles
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B-1050 Brussels
BELGIUM

tel. +32 2 650 35 72
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