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Re: [abinit-forum] AtomPaw

From: "Guillaume Dumont" <dumont.guillaume@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] AtomPaw
Date: Mon, 16 Apr 2007 09:31:19 -0400
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Hi,

You can actually choose this number during the PAW dataset generation. The latest version of atompaw allows the user to generate the set on logarithmic grid so you don't have to do the transfer anymore when converting to abinit format.

Guillaume

On 4/16/07, Pascal Rausch <rausch@physik.rwth-aachen.de> wrote:

Hi,

I am starting to generate PAWs with Atompaw, now I am wondering how
would I choose the number of points for my logarithmic grid when using
atompaw2abinit?

Yours sincerely,

Pascal Rausch

--
Guillaume Dumont
=========================
guillaume.dumont.1@umontreal.ca
dumont.guillaume@gmail.com
(514) 341 5298
(514) 343 6111 ext. 13279

The errro of E_g for Si is so big betweeen the computational and experimental results., Hongyi Zhao, 04/15/2007
- AtomPaw, Pascal Rausch, 04/16/2007
  - Atompaw generated Ge error: Sphere grid data are inconsistent (rcut/=r(imax)), Pascal Rausch, 04/16/2007
    - Re: [abinit-forum] Atompaw generated Ge error: Sphere grid data are inconsistent (rcut/=r(imax)), Natalie Holzwarth, 04/17/2007
  - Re: [abinit-forum] AtomPaw, Guillaume Dumont, 04/16/2007
- <Possible follow-up(s)>
- Re: The errro of E_g for Si is so big betweeen the computational and experimental results., paul . boulanger, 04/15/2007