Paolo, In fact I have compared collinear and non collinear calculation for a "collinear situation" (bcc Cr AF): both calculations perfectly agree (up to numerical precision) for a LDA pseudo but not for a GGA pseudo. This is probaly due to the error mentionned previously (corrected in the CVS version). Therefore following Andrea's suggestion I will try the last cvs version to check that gga pseudo work also.. good evening 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 20:55 ?: PWSCF Forum Objet : Re: [Pw_forum] subtile error for non collinear calculations with aGGA pseudo On Feb 21, 2011, at 13:59 , Cyrille Barreteau wrote: > Moreover I have tried to do a calculation of a collinear > configuration with or without the 'noncolin' option. In > principle both should lead to almost the same solution. in practise, they don't. It is a known problem (Andrea explained it to me some time ago), not related to bad coding but to a more fundamental and subtle problem of how to define the quantization axis 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: 6786 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110221/3632c891/attachment.bin
