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.
The same thing applies for abinit.
Jean-Paul Crocombette
At 20:52 11/06/04 +0200, you wrote:
Dear all,
I have made a simple calculation of the forces between 2 Ni atoms at 1 Ang
distance
with siesta I obtain: -89, +89 eV/Ang
with abinit :-321,+321 eV/Ang
the pseudo potential that I used is obtained from atom with the following
input file:
pg Nickel
tm2 0.00
n=Ni c=car
0.0 0.0 0.0 0.0 0.0 0.0
5 4
4 0 2.000 0.000
4 1 0.000 0.000
3 2 8.000 0.000
4 3 0.000 0.000
2.050 2.050 2.050 2.050
the fdf file is:
SystemName Ni
SystemLabel Ni
NumberOfAtoms 2
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 28 Ni # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.000 0.000 0.000 1
1.000 0.000 0.000 1
%endblock AtomicCoordinatesAndAtomicSpecies
anyone knows the reason?
best regards,
Raffaele
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