[Pw_forum] bader population and pp.x nfile tool arge

[Aldo Ugolotti]

Dear QE users,

I am trying to work out the Bader analysis on my system (molecules adsorbed
on a metal surface) with the complication that I used US pseudos and I
would not like to re-run it with PAW ones. So I tried the easiest option,
i.e. with the charge density as-is but the result was not satisfying,
suggesting that the core charge profile is needed to find the correct
partitioning. I thought that, since that the valence charge should be
similar in PAW and US calculations, I only needed to add the core
contribution from every single atom, which was easy to calculate with PAW.
Going straight to the end the problem now is that I need to sum all the
core (here reads total - valence) charges saved in as many *.pp files as
the number of atoms. Therefore I am setting nfile=241, but pp.x says that
it is too large. In the source code I saw that nfile is defined to be
maximum 7 files (in version 5.4.0).
Changing that value and compiling again should given an impossibly long (or
large) calculation, do you advice any other solution or I only have the
option of using PAW pseudos?

Thanks in advance,

-- 
Aldo Ugolotti

PhD student,
Department of Materials Science,
University of Milano-Bicocca,
U5, Via R. Cozzi 55,
20125 Milano, Italy.
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