[Pw_forum] Another SCF convergence problem
baroni at sissa.it
Wed Oct 3 21:35:17 CEST 2007
On Oct 3, 2007, at 8:07 PM, Axel Kohlmeyer wrote:
> On Wed, 3 Oct 2007, Vidur Parkash wrote:
> dear vidur,
> VP> Sorry bout that....yes I meant K_POINTS, is there any thumb
> rule for
> VP> deciding how many K-points are good for convergence. Is it
> VP> on the nature of the system, or on the number of atoms or
> VP> else
> how about picking up a text book about condensed matter electron
> structure calculations and answering that question yourself?
> look for BZ-sampling...
> you might find the answers to some other (future) problems, too. :)
Vidur: as an "old-style" professor, I tend to sympathize with Axel's
viewpoint (who, by the way, is much younger than me!). If you choose
to trust Axel's advice, a very good starting point is Richard
Martin's textbook on electronic structure. Richard has been kind
enough (and smart enough with the publishing company) to make a few
selected chapters of his textbook available on the net. Vidur: you
are very lucky! What you need can be downloaded for free from here:
Of course, the free download wil not save you from a few afternoons
of hard study. If you like it, please do not refrain from downloading
(and studying!) the other chapters too.
Good luck! Stefano
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
Please, if possible, don't send me MS Word or PowerPoint attachments
Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
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