On Mon, 14 Jun 2004, Jean-Paul Crocombette wrote: | Dear Raffaele, | | your Ni atoms are too close to get reasonnable results. | The pseudopotential spheres (defined by the maximum core radius) should | not overlap. | Your pseudopotential radius being 2.050 a.u. (1.1 Ang.), any calculation | with atoms closer than 2.2 Ang gives dubious results. | A distance of 1 Ang is much too small. Siesta probably complained about | the overlap in the output file.
Dear Siesta developers: Is that true? Can anyone confirm or rebut this statement? While it must be so for a "conventional" pseudopot calculation, it seems I heard earlier that Siesta has a correction taking this into account, so that large core radii are no more a problem. With respect to Abinit, this might still be true (again, does anybody know for sure?). I think this is an important and sensitive issue. Thanks, Andrei Postnikov +-- Dr. habil. Andrei Postnikov ----- Tel. +49-541-969.2377 -- Fax .2351 ---+ | Universitaet Osnabrueck - Fachbereich Physik, D-49069 Osnabrueck, Germany | +-- [EMAIL PROTECTED] --------- http://www.home.uni-osnabrueck.de/apostnik/ --+
