[gpaw-users] Convergence problem

[Duy Le]

Dear all,

I need to have full interaction energy profile of two atoms: vary their
distance and calculate interaction energy.
I use PBE, spinpol, FermiDirac occupation...

However, it is not easy to have the SCF converged, Usually at large distance
(>3Angstrom, depend on pair)
If anyone has tips, please let me know.

Thank you.
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"
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