[Pw_forum] grid of spacing k-vectors

[germaneau]

Dear Gabriele,
I have calculated the reciprocal lattice vectors.
I don't get why you said that is the only thing missing.
I have to select k-vectors from the 1st Brillouin zone only, and that's what I can't figure out.
Thank you,
                          Eric.
              



------------------ 原始邮件 ------------------
>From: Gabriele Sclauzero <sclauzer at sissa.it>
>Reply-To: PWSCF Forum <pw_forum at pwscf.org>
>To: PWSCF Forum <pw_forum at pwscf.org>
>Subject: Re: [Pw_forum] grid of spacing k-vectors
>Date: Thu, 5 May 2011 10:01:52 +0200
>

Dear ric,
   I would say that, for a uniformly spaced grid of k-points, specifying the number of k-points is equivalent to specify the grid spacing (along each basis vector of the reciprocal space independently). Since you know the direct lattice vectors, then you can get the length of the reciprocal lattice vectors, which is the only thing missing.
Gabriele
Il giorno 05/mag/2011, alle ore 16.14, Eric Germaneau ha scritto:

    Dear all,

I'm wondering whether it's possible to generate k-vectors for the
    Brillouin sampling using 
a grid of spacing instead of a number of vectors.
Thank you,

                          ric.
--

            Be the change you wish to see in the world

              ― Mahatma Gandhi ―
Dr. ric Germaneau


College of Physical Sciences
Graduate University of Chinese Academy of Sciences
Yuquan Road 19A
Beijing 100049
China

                Please, if possible, don't send me MS Word or PowerPoint
                attachments
Why? See:
http://www.gnu.org/philosophy/no-word-attachments.html
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org

http://www.democritos.it/mailman/listinfo/pw_forum
§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110505/1931ceac/attachment.html>