<meta http-equiv="Content-Type" content="text/html; charset=utf-8"><div dir="ltr"><div class="gmail_default" style="font-size:small">Does it make sense to perform LDA+U/GGA+U calculation on free, isolated atom?</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, May 12, 2016 at 11:47 AM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">To obtain reasonable results you have to be fully consistent with everything, e.g. RMT, RKMAX, U's etc.</div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, May 12, 2016 at 10:37 AM, Zsolt Rak <span dir="ltr"><<a href="mailto:zsolt.rak@gmail.com" target="_blank">zsolt.rak@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div dir="ltr">
<div class="gmail_default" style="font-size:small"></div>
<div class="gmail_default">
<div class="gmail_default">Dear users,</div>
<div class="gmail_default"><br>
</div>
<div class="gmail_default">I am calculating the cohesive energy of a series of transition metal (TM) oxides and I have the following questions: because the energy of the TMO is calculated within the LDA+U framework should I use the same LDA+U for the
free atoms? Does it make sense to subtract LDA+U/GGA+U energies of oxides from LDA/GGA energies of free atoms? Does it make sense to use LDA+U/GGA+U for free atom calculations?</div>
<div class="gmail_default">Thanks,</div>
<div class="gmail_default">Zsolt</div><span class="HOEnZb"><font color="#888888">
</font></span></div><span class="HOEnZb"><font color="#888888">
</font></span></div><span class="HOEnZb"><font color="#888888">
</font></span></div><span class="HOEnZb"><font color="#888888">
</font></span></blockquote></div><span class="HOEnZb"><font color="#888888"><br><br clear="all"><div><br></div>-- <br><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
</font></span></div>
<br>_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.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" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br></blockquote></div><br></div>