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
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
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
|
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