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
