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

> mkmem 0
correct! I had even forgotten I had implemented that. It should work in 
parallel and with(out) mkmem 0. I did simple tests, but if you try with 
very low convergence parameters (ecut) you can compare the mkmem=0 and 
normal results, before going on to the full calculation.

> ecut below 80 Ha, you may be interested in generating optimized
> pseudopotentials with the Opium package, these psp's tend to have lower
> energy cutoffs than other norm-conserving pseudopotentials.
Unless you have a specific reason to use the hgh (e.g. spin orbit or semi 
cores or ghost state problems), avoid them. The cutoffs are too high.

Merci Guillaume.

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