[Pw_forum] RE : RE : subtile error for non collinear calculations with aGGA pseudo

[BARRETEAU Cyrille]

I have done some checks on the 4.3a version and now everything seems to  work fine for both lda and gga pseudos. In particular I have done calculations of an antiferro bcc chromium with collinear and non collinear option. Now I do not get any "NaN" message and both calculations perfectly agree (up to numerical precision) which was not the case with the 4.2.1  versionfor a gga pseudo..
 
cyrille
 
 
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Cyrille Barreteau                                                      phone : +33 (0)1 69 08 29 51 
CEA Saclay                                                             fax :      +33 (0)1 69 08 84 46 
IRAMIS, SPCSI,    Batiment 462                            email     cyrille.barreteau at cea.fr 
91191 Gif sur Yvette Cedex 
FRANCE 
~~~~~~~~~~~~~~~~~~~~~~~~ 
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ 
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________________________________

De: pw_forum-bounces at pwscf.org de la part de Paolo Giannozzi
Date: lun. 21/02/2011 21:24
À: PWSCF Forum
Objet : Re: [Pw_forum] RE : subtile error for non collinear calculations with aGGA pseudo




On Feb 21, 2011, at 21:07 , BARRETEAU Cyrille wrote:

> both calculations perfectly agree (up to numerical precision)
> for a LDA pseudo but not for a GGA pseudo. This is probably
> due to the error mentioned previously (corrected in the CVS
> version).

I think it is a different problem. It arises only with GGA because
you need gradients to calculate the xc functional.

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




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