<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt"><div><span>Thank sir </span><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12.727272033691406px;">Laurence </span><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12.727272033691406px;">Marks</span></div><div style="color: rgb(0, 0, 0); font-size: 12.727272033691406px; font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12.727272033691406px;">For your kind reply.</span></div><div style="color: rgb(0, 0, 0); font-size: 12.727272033691406px; font-family:
'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12.727272033691406px;">with best regards</span></div><div style="color: rgb(0, 0, 0); font-size: 12.727272033691406px; font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12.727272033691406px;">kalsoom </span></div><div class="yahoo_quoted" style="display: block;"> <br> <br> <div style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt;"> <div style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size:
12pt;"> <div dir="ltr"> <font size="2" face="Arial"> On Thursday, January 30, 2014 3:38 PM, Laurence Marks <L-marks@northwestern.edu> wrote:<br> </font> </div> <div class="y_msg_container"><div id="yiv7235672547"><div dir="ltr">There is nothing wrong so long as this is only a few percent although this is a bit unusual. Normally PBE gives lattice constants too large, LDA too small with PBEsol & WC closer to experiment. I myself do not consider agreement between expt & calculated lattice constants (within a few percent) to be a very useful test of functionals despite what is in the literature.</div>
<div dir="ltr">______________________________<br>
Laurence Marks<br>
Dept Mat Sci & Eng<br>
Northwestern University<br>
<a rel="nofollow" target="_blank" href="http://www.numis.northwestern.edu/">www.numis.northwestern.edu</a><br>
847 491 3996</div>
<div class="yiv7235672547gmail_quote">On Jan 30, 2014 8:13 AM, "kalsoom Khan" <<a rel="nofollow" ymailto="mailto:kkkhan.queen@yahoo.com" target="_blank" href="mailto:kkkhan.queen@yahoo.com">kkkhan.queen@yahoo.com</a>> wrote:<br><blockquote class="yiv7235672547gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div>
<div style="font-size: 12pt; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;">
<div>Dear all</div>
<div>I have problem in optimization, i want to optimize the the lattice constant.. but i have contrast in the reults. I did the optimization for two cubic compounds, in which for one compound the lattice constant increased from the experimental values. While
for the other compound the lattice constant were decreased.</div>
<div>so please help me that which one is wrong. Either the optimized lattice constant increased or decreased.</div>
<div>with regards</div>
<div>kalsoom</div>
</div>
</div>
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