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Re: [abinit-forum] The Ag2O and TiO2 lattice parameters are overestimated!

From: Yann Pouillon <yann.pouillon@ehu.es>
To: forum@abinit.org
Subject: Re: [abinit-forum] The Ag2O and TiO2 lattice parameters are overestimated!
Date: Fri, 28 Sep 2007 19:53:35 +0200
Organization: European Theoretical Spectroscopy Facility (ETSF)

Hi,

Le Fri, 28 Sep 2007 17:56:25 +0200, "Anglade Pierre-Matthieu"
<anglade@gmail.com> a écrit :

> Are you sure your Ecut is correct ?

I've studied copper oxides in the past, which are somewhat similar to silver
oxides. From my experience, I would not trust a calculation using
NC pseudos with a cut-off lower than 30-40 Ha. I dont' know exactly for
silver, but the presence of oxygen is enough to require a lot of plane waves.

Best regards,

Yann.

--
Yann Pouillon European Theoretical Spectroscopy Facility (ETSF)
Tel: (+34) 943 01 83 94 Centro Joxe Mari Korta, Avenida de Tolosa, 72
Fax: (+34) 943 01 83 90 20018 Donostia-San Sebastián (Gipuzkoa)
Web: http://www.etsf.es/ España

The Ag2O and TiO2 lattice parameters are overestimated!, steeve . chretien, 09/27/2007
- Re: [abinit-forum] The Ag2O and TiO2 lattice parameters are overestimated!, Anglade Pierre-Matthieu, 09/28/2007
  - Re: [abinit-forum] The Ag2O and TiO2 lattice parameters are overestimated!, Yann Pouillon, 09/28/2007