[Wien] Charge distance

[Laurence Marks]

The units are electrons/atom where multiplicity of sites is taken into
account (and it is only within the muffin tins and for L=0).

I will guess that "-cc" was probably used for "charge convergence",
although since the variables are charge density your second one makes more
sense to me.

Unless you had to use a very small value (e.g. for phonons) or had issues
for some reason with bad convergence I would not worry too much; saying
"used the standard convergence criteria for the charge density as -cc
0.0001" would be fine for me if I was on your committee.


On Mon, Apr 15, 2013 at 1:01 PM, Francisco Garcia
<garcia.ff.000 at gmail.com>wrote:

>  Dear Prof. Marks,
>
>  Thank you for your reply.
>
>   I guess the question I should have asked is: how is the charge
> convergence criteria (-cc XXX) determined? To be more technical, does -cc
> implies "charge convergence" or "charge density convergence?"  Is the unit
> electrons, electrons/Bohr**3, Bohr**-3. This is not quite explicit in the
> user guide. I just want to be precise with the way I present it in my
> dissertation.
>
>  Thank you.
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130415/947c42ef/attachment.htm>