<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=Windows-1252">
<meta name="Generator" content="Microsoft Exchange Server">
<!-- converted from text --><style><!-- .EmailQuote { margin-left: 1pt; padding-left: 4pt; border-left: #800000 2px solid; } --></style>
</head>
<body>
<meta content="text/html; charset=UTF-8">
<style type="text/css" style="">
<!--
p
{margin-top:0;
margin-bottom:0}
-->
</style>
<div dir="ltr">
<div id="x_divtagdefaultwrapper" dir="ltr" style="font-size:12pt; color:#000000; font-family:Calibri,Helvetica,sans-serif">
<p>Another issue, after fixing the spin-polarized-soc issue, is that the value of the plasma frequency (w_p) becomes less than that obtained from the non-spin polarized calculations.</p>
<p>For my case, the spin polarized one gave me w_p to be about 6.4 eV while it is 9.01 eV for the non-sp case.</p>
<p><br>
</p>
<p>May you have a look into this....<br>
</p>
</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
<b>Sent:</b> Monday, July 3, 2017 9:52:29 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp</font>
<div> </div>
</div>
</div>
<font size="2"><span style="font-size:10pt;">
<div class="PlainText">Thanks for your report. Your findings are absolutely correct.<br>
<br>
I only fixed the normalization for non-spinpolarized SO calculations, <br>
but not the spin-polarized ones.<br>
<br>
The new opmain.f (SRC_optic) should correct this.<br>
<br>
Regards<br>
<br>
PS: WIEN2k_17.1 will be released very soon (and will contain all the fixes)<br>
<br>
On 07/02/2017 02:38 PM, Osama Yassin wrote:<br>
><br>
> Dear Prof Blaha<br>
><br>
><br>
> Two months ago, you have fixed problems with OPTIC and JOINT files.<br>
><br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15724.html">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15724.html</a><br>
><br>
><br>
> To calculate the optical properties of Au using DFT+U/EECE , we should<br>
> do spin polarized calculations as we know. However, I noted that the<br>
> values of the dielectric constant from the spin-polarized calculation is<br>
> twice that of the non-spin polarized one.<br>
><br>
><br>
> To confirm my notice I copied case.jointup file to case.joint then<br>
> proceeded as usual. I found that the values obtained from the spin-up<br>
> only is equal to that of the non-spin polarized calculations.<br>
><br>
><br>
> - Does the step of adding the spin up and the spin down calculation<br>
> produce the correct normalization?.<br>
><br>
><br>
> Best regards<br>
><br>
><br>
> Osama<br>
><br>
><br>
> Sent from Outlook <<a href="http://aka.ms/weboutlook">http://aka.ms/weboutlook</a>><br>
><br>
><br>
> _______________________________________________<br>
> Wien mailing list<br>
> Wien@zeus.theochem.tuwien.ac.at<br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">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">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
><br>
<br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: blaha@theochem.tuwien.ac.at WIEN2k: <a href="http://www.wien2k.at">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at/TC_Blaha">http://www.imc.tuwien.ac.at/TC_Blaha</a><br>
--------------------------------------------------------------------------<br>
</div>
</span></font>
</body>
</html>