The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

On 9/6/06, Huiyong Deng <hydeng2007@gmail.com> wrote:
> Dear Pierre-Matthieu Anglade,
>
>        Thanks for your answers! So sorry to let you mistake me ! My
> questions are:
>       (1) Now I can calculate the Band structure, DOS and charge density,
> but I don't know how to get the ORIGIN Format data. And I'm familiar with
> the ORIGIN software.
>      According to your advice, can I solve this question by using the OpenDX
> software? Is it difficult?

About origin, since I don't know anything about this software file
format I can't answer.
For the  two questions answers are Yes and Yes :-)
In fact it is a multi step work.
But first, as Pr. Gonze emind me,  you might want to have a deep look
at http://www.abinit.org/ABINIT/Infos/cut3d_help.html. This page
describes cut3d (shipping with abinit). It might be your main friend
to convert abinit output to any format you'd like. It might happen to
give you the exact output you want. Or any way it can be of great help
if you intend to use cut3d.


>      Do you have an exmple file?

Sorry not at the moment. But if you don't find you're way into cut3d
I'll gladly search in my archive.

>     (2) Can the Abinit perform the calculation of the electronic Mulliken
> population analysis ?

Sorry I don't know.

>        I've learnt the lessions from 1 to 4, but I don't know how to deal
> with the calculated files by Abinit.

To visualize band structure I usually use xmgrace
(http://plasma-gate.weizmann.ac.il/Grace/).
It is quite easy to comment out any non-data line in the output of
abinit (they all start with" kpt"). Xmgrace will ignore every ligne
beginning with a "#". Then each column is a single band. Abcissas are
those of the point in your BZ you've asked for in the output.

> sincerely
> Xiao Deng


--
Pierre-Matthieu Anglade