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[Matthieu Verstraete <mjv500@york.ac.uk>]

Thank you very much Marc!

I've improved the paw markedly by increasing the local potential rcloc

However, I still get the oscillations in some cases (certain acell during 
a cell optimization). The rhoij are now nice and small. I did try your 
first suggestion of playing with the eeread ref energies, but that usually 
made things worse.

Any more hints? The etot fluctuations are now bigger: instead of staying 
around 1e-9 it oscillates between 1e-7 and 1e-10. The overall behavior is 
tolerable, but why are there configurations where the scf gets stuck this 
way?

Thanks again

Matthieu

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Dr. Matthieu Verstraete                 mailto:mjv500@york.ac.uk
Dept. of Physics, University of York,     tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14