Re: [SIESTA-L] comparison with abinit; core radius

2004-06-15 Thread Matthieu Verstraete
Since you doubt, let me tell you from the abinit side that, yes, his statement is perfectly true, you can trust him. To boot, you must check with obsessive accuracy the convergence of abinit wrt ecut and siesta wrt basis set, otherwise nothing is comparable. In any event your atoms are too close

Re: [SIESTA-L] comparison with abinit; core radius

2004-06-14 Thread Pablo Ordejon
Andrei, Jean-Paul: As I see it, you both are partiyl right. It is true that Siesta has a correction for distances close enough so that the pseudopotential spheres overlap. This means that, assuming that the pseudopotential approximation is valid, Siesta gets the correct result even if the

Re: [SIESTA-L] comparison with abinit; core radius

2004-06-14 Thread Andrei Postnikov
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 |