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 ================================================================== 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/ ==================================================================
________________________________ De: pw_forum-bounces at pwscf.org de la part de Paolo Giannozzi Date: lun. 21/02/2011 21:24 ?: 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 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: application/ms-tnef Size: 6680 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110222/d2b29f1f/attachment-0001.bin
