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
|
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
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