[Wien] Charge distance

[Laurence Marks]

N.B., As a relevant potential source of confusion, the " DIFFERENCE
CHARGE**2" in case.scfm is in fact a typo -- those lines are correctly the
RMS charge difference. This will be corrected in a future release.

On Mon, Apr 15, 2013 at 1:24 PM, Laurence Marks <L-marks at northwestern.edu>wrote:

> 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
>



-- 
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
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