<div dir="ltr">Sir, Unit cell Energies are calculated with GGA only. The second issue is
seperate, which is about energy Band Gaps. Band gaps are calculated with
mBJ-GGA and GGA+U. Still not clear about these anomalic trends in first
and second issue ? Thank you for your kind attention.</div><div class="gmail_extra"><br><br><div class="gmail_quote">On Fri, Jun 21, 2013 at 11:51 PM, Stefaan Cottenier <span dir="ltr"><<a href="mailto:Stefaan.Cottenier@ugent.be" target="_blank">Stefaan.Cottenier@ugent.be</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Your lowest energy is at 10GPa,<br>
</blockquote>
<br>
Ups.. I did not notice that, as I compared only the 0 and 30 GPa cases.<br>
<br>
My guess about what has happened: GGA was used to determine the 4 volumes. While the table shows not the GGA energies but rather the GGA+U energies.<br>
<br>
If that guess is correct, then the advice is: be consistent and determine the pressure at the same level of theory as you use for the band gap. This holds at least for GGA+U, not as much for mBJ as the latter is not a functional (no forces = no internal positions).<br>
<br>
Stefaan<br>
<br>
______________________________<u></u>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/<u></u>wien@zeus.theochem.tuwien.ac.<u></u>at/index.html</a><br>
</blockquote></div><br></div>