<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd">
<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<meta name="qrichtext" content="1">
<style type="text/css">
p, li { white-space: pre-wrap; }
</style>
</head>
<body style=" font-family:'Ubuntu'; font-size:9pt; font-weight:400; font-style:normal;">
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">
Hi,</p>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; ">
</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">
For CsF case, if you use default wien2k spheres (they are large, like 2.5 ), you have to add NMR LOs also for l=3. To do this add 0.3 line in in1, and run x_nmr -mode in1. This will affect magnetic susceptibility CsF.xim, and through macroscopic contribution
also shieldings. </p>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; ">
</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">
regards</p>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; ">
</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">
Robert </p>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; ">
</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">
On 04 February 2014 PM 9:50:41 gilles SILLY wrote:<br>
</p>
<p style=" margin-top:12px; margin-bottom:0px; margin-left:40px; margin-right:40px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">
Le 31/01/2014 15:22, Peter Blaha a écrit :<br>
Hi,<br>
Here are the results with the new code :<br>
<img src="cid:1701799000@KDE"><br>
The difference is now lower than 1% for LiF and KF with the same cristallographic data as in the pub, arround 3% for CsF for which I do not have the correct cell parameter right now.<br>
Do you agree that the differences are due to caculation noise?<br>
regards<br>
<br>
<br>
</p>
<p style=" margin-top:12px; margin-bottom:12px; margin-left:80px; margin-right:80px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">
Definitely you should try the new code (although I think it should not change), but also compare your results with our new work in
<br>
PRB 89, 014402 (2014) <br>
<br>
The old date are without core-correction and DUC (basis set correction). <br>
<br>
Still, at first glance I see differences between your results and our new ones ...
<br>
<br>
Peter <br>
<br>
<br>
On 01/31/2014 10:34 AM, gilles SILLY wrote: <br>
</p>
<p style=" margin-top:12px; margin-bottom:12px; margin-left:120px; margin-right:120px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">
Dear all, <br>
We tried to reproduce calculations of PRB 85, 245117 (2012) and we found <br>
some difference between our results and those of the pub. <br>
We were careful to take RMT(F)=1.8, R-MT*K-MAX=8 and 512 kpoints. For <br>
LiF and KF we used the same crystallographic data as the pub but this is <br>
not the main parameter that affects the results. Defaults parameters are <br>
used for the calculations except in CsF to get rid of QTL-B errors. <br>
Core contributions are ok but not others. <br>
<br>
Maybe the new NMR package will reduce this difference or do we do <br>
something wrong ? <br>
best regards <br>
<br>
-- <br>
Gilles Silly <br>
Institut Charles Gerhardt Montpellier <br>
UMR 5253 CNRS-UM2-ENSCM-UM1 <br>
Chalcogénures et Verres <br>
CC1503, Université de Montpellier II <br>
Place Eugène Bataillon <br>
34095 Montpellier cedex 5 <br>
tel: 33 (0)4 67 14 33 67 Fax: 33 (0)4 67 14 42 90 <br>
<a href="mailto:email:gilles.silly@univ-montp2.fr"><span style=" text-decoration: underline; color:#0057ae;">email:gilles.silly@univ-montp2.fr</span></a>
<br>
<br>
<br>
<br>
_______________________________________________ <br>
Wien mailing list <br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at"><span style=" text-decoration: underline; color:#0057ae;">Wien@zeus.theochem.tuwien.ac.at</span></a>
<br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"><span style=" text-decoration: underline; color:#0057ae;">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</span></a>
<br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">
<span style=" text-decoration: underline; color:#0057ae;">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</span></a>
<br>
<br>
<br>
<br>
<br>
</p>
<pre style=" margin-top:12px; margin-bottom:0px; margin-left:40px; margin-right:40px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><span style=" font-family:'Courier New,courier';">-- </span></pre>
<pre style=" margin-top:0px; margin-bottom:0px; margin-left:40px; margin-right:40px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><span style=" font-family:'Courier New,courier';">Gilles Silly</span></pre>
<pre style=" margin-top:0px; margin-bottom:0px; margin-left:40px; margin-right:40px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><span style=" font-family:'Courier New,courier';">Institut Charles Gerhardt Montpellier</span></pre>
<pre style=" margin-top:0px; margin-bottom:0px; margin-left:40px; margin-right:40px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><span style=" font-family:'Courier New,courier';">UMR 5253 CNRS-UM2-ENSCM-UM1 </span></pre>
<pre style=" margin-top:0px; margin-bottom:0px; margin-left:40px; margin-right:40px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><span style=" font-family:'Courier New,courier';">Chalcogénures et Verres</span></pre>
<pre style=" margin-top:0px; margin-bottom:0px; margin-left:40px; margin-right:40px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><span style=" font-family:'Courier New,courier';">CC1503, Université de Montpellier II</span></pre>
<pre style=" margin-top:0px; margin-bottom:0px; margin-left:40px; margin-right:40px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><span style=" font-family:'Courier New,courier';">Place Eugène Bataillon</span></pre>
<pre style=" margin-top:0px; margin-bottom:0px; margin-left:40px; margin-right:40px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><span style=" font-family:'Courier New,courier';">34095 Montpellier cedex 5</span></pre>
<pre style=" margin-top:0px; margin-bottom:0px; margin-left:40px; margin-right:40px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><span style=" font-family:'Courier New,courier';">tel: 33 (0)4 67 14 33 67 Fax: 33 (0)4 67 14 42 90</span></pre>
<pre style=" margin-top:0px; margin-bottom:12px; margin-left:40px; margin-right:40px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><span style=" font-family:'Courier New,courier';">email: </span><a href="mailto:gilles.silly@univ-montp2.fr"><span style=" font-family:'Courier New,courier'; text-decoration: underline; color:#0057ae;">gilles.silly@univ-montp2.fr</span></a><span style=" font-family:'Courier New,courier';"> </span> </pre>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">
<br>
<br>
</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">
-- </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">
==================================================</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">
Dr. Robert Laskowski</p>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; ">
</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">
Senior Scientist, Materials Science & Engineering Department</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">
Institute of High Performance Computing, A*STAR</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">
1 Fusionopolis Way, #16-16, Connexis, Singapore 138632</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">
Tel(Off): +65. 64191493 Fax: +65. 64632536</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">
=================================================</p>
<br>
<font face="Arial" color="Gray" size="2">IHPC Values :: Impact :: Honesty :: Performance :: Co-operation<br>
This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you.<br>
</font>
</body>
</html>