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).<div><br></div><div>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.</div>
<div><br></div><div>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.<br>
<div><br></div><div><br><div class="gmail_quote">On Mon, Apr 15, 2013 at 1:01 PM, Francisco Garcia <span dir="ltr"><<a href="mailto:garcia.ff.000@gmail.com" target="_blank">garcia.ff.000@gmail.com</a>></span> wrote:<br>
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<div dir="ltr">Dear Prof. Marks,
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<div>Thank you for your reply.</div>
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<div> 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.</div>
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<div>Thank you.</div>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi
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