The ABINIT Users Mailing List ( CLOSED )

[Miguel Angel Salvado Sanchez <mass@sauron.quimica.uniovi.es>]

        Hello!

        Thank you for the answers.
        My question was specifically for methods (codes) that solve the 
Kohn-Sham
equations
        without using pseudopotentials or other frozen-core methods.
        In some moment I have thinked that this could be equivalent in ABINIT
        to use some odd kind of pseudopotential. For first row elements may be
        not so unreasonable to use an all-electron method with plane waves as 
basis
functions.

        Miguel

-----Mensaje original-----
De: mmikami@rc.m-kagaku.co.jp [mailto:mmikami@rc.m-kagaku.co.jp]
Enviado el: martes, 21 de octubre de 2003 10:38
Para: forum@abinit.org
Asunto: Re: [abinit-forum] all electron


Hello ...

Please read again the front page (& links there) and the FAQ carefully
....
(kindly see also again,
  http://www.abinit.org/ABINIT/Infos/Presentation/presentation.pdf )
Then you might want to rethink of your question...

More specifically speaking ...
If you would want just total density of electrons (i.e. core & valence)
in your system, there will be a way.
Namley, if you might have a question like this:
http://www.abinit.org/wws/arc/forum/2003-09/msg00037.html
you might want to follow the follow:
http://www.abinit.org/wws/arc/forum/2003-09/msg00038.html

Otherwise, you might want to use all-electron methods (e.g. FLAPW,
FLMTO) ...
If so, you might want to refer to "~ABINIT/Infos/other_code".

Good luck,
Masayoshi

On 2003.10.21, at 17:03 Asia/Tokyo, Miguel Angel Salvado Sanchez wrote:

>
>       Hello abinit users:
>
>       Is there a way to make all electron calculations using abinit?
>
>       Thanks in advance
>
>       Miguel
>
>
> Miguel Angel Salvadó Sánchez
> Dpto. Química Física y Analítica
> Universidad de Oviedo
> 33006- Oviedo (Spain)
> E-mail: mass@sauron.quimica.uniovi.es
>
>