[Pw_forum] grid of spacing k-vectors
germaneau at gucas.ac.cn
Thu May 5 10:01:59 CEST 2011
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.
------------------ 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
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.
Il giorno 05/mag/2011, alle ore 16.14, Eric Germaneau ha scritto:
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.
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
Please, if possible, don't send me MS Word or PowerPoint
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
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