<div dir="ltr">Sir, 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.<br>
</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>
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Your lowest energy is at 10GPa,<br>
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<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>
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