[Pw_forum] Charge Density

[Lorenzo Paulatto]

On Sun, May 11, 2008 05:12, Paul M. Grant wrote:
>  in plotrho and accessed by xcrysden are scaled as (number of
>  electrons/angstroms^3), but just thought I'd better check.

Dear Paul,
internally the charge density is normalized to the number of electrons
(the code tells it at the beginning: starting charge X, renormalised to
Y).

There could be some problem because internal units are bohr, while xcd
uses angs, in any case the sum of the charge density on a grid of equally
spaced points must yield the number of electrons.

>  What's going to be the future standard?

I'm not sure, but I think only the suffix changed.

>  Finally, and I think I asked about this before, is there a developers
>  guide to the bowels of pw.x?

I fear there is no such guide, the core of the code is in electrons.f90,
which is called from pwscf.f90. Most of the files are extremely technical
and doesn't have to be understood. Anyway, I think such a guide could be
very useful, but I can't think of anybody to write it.

regards

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
+39 040 3787 511
http://people.sissa.it/~paulatto/


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