forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: [abinit-forum] k-point sampling in STM simulation

From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] k-point sampling in STM simulation
Date: Wed, 31 Oct 2007 08:14:05 +0100
Domainkey-signature: a=rsa-sha1; c=nofws; d=gmail.com; s=beta; h=received:message-id:date:from:to:subject:in-reply-to:mime-version:content-type:content-transfer-encoding:content-disposition:references; b=SHQO+rKYwkIXhSjiqS4Iz/9JYiGnsNMr/+WQHtBTTT4zCGtoZUDXIUj6j41FGFW0pF21qk/3ks6iZmO6FJ+pScw4A/b/Vk5F0EAs89Umno6tYfIusiO0QPP7IRwFejLg2UjdtbCIrFgxzCTNwiZC+WmepCBarzVyAZuEtFqdQVo=

Hi,

From the informations in the "input variable" files, it looks like all
the k-point are used. You just build a new density using all k-points
and wave functions close to the Fermi level.
If your k-mesh is converged this looks sensible. Otherwise I would say
you'd better restart your ground state calculation with a better mesh.

Regards

PMA

On 10/30/07, dpullman@sciences.sdsu.edu <dpullman@sciences.sdsu.edu> wrote:
> Dear colleagues,
>
> When ABINIT computes STM data using the command "stmbias energy-range", how
> many k-points are sampled near the Fermi level? I would guess that it's
> more than ABINIT used in the previous self-consistent calculations of the
> energies and wavefunctions, but I can't seem to find this information in
> the output files. Also, is there a way of selecting which k-points are
> actually sampled by the stmbias routine?
>
> Thanks in advance
> Dave Pullman
>

--
Pierre-Matthieu Anglade

k-point sampling in STM simulation, dpullman, 10/30/2007
- Re: [abinit-forum] k-point sampling in STM simulation, Anglade Pierre-Matthieu, 10/31/2007
  - Message not available
    - Re: [abinit-forum] k-point sampling in STM simulation, David Pullman, 10/31/2007