<div dir="ltr"><font class="Apple-style-span" color="#33cc00"><b>Dear </b><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; font-weight: bold; background-color: rgb(255, 255, 255); ">Ghosh SUDDHASATTWA,</span></font><div>
<font class="Apple-style-span" face="arial, sans-serif" color="#33cc00">Thank you so much for explanation.</font></div><div><font class="Apple-style-span" face="arial, sans-serif"><font class="Apple-style-span" color="#33cc00">Ahmad Gharleghi</font><br>
</font><br><div class="gmail_quote">2011/10/18 Ghosh SUDDHASATTWA <span dir="ltr"><<a href="mailto:ssghosh@igcar.gov.in">ssghosh@igcar.gov.in</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<u></u>
<u></u>
<u></u>
<u></u>
<u></u>
<u></u>
<u></u>
<div lang="EN-US" link="blue" vlink="blue">
<div>
<p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">Phonon package is available from <u></u><u></u>Prof.<u></u> <u></u>Parlinski<u></u><u></u>’s
website. You have to contact him separately. It is a <u>separate</u> code
altogether. <u></u><u></u></span></font></p>
<p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<div>
<div class="MsoNormal" align="center" style="text-align:center"><font size="3" face="Times New Roman"><span style="font-size:12.0pt">
<hr size="2" width="100%" align="center">
</span></font></div>
<p class="MsoNormal"><b><font size="2" face="Tahoma"><span style="font-size:10.0pt;font-family:Tahoma;font-weight:bold">From:</span></font></b><font size="2" face="Tahoma"><span style="font-size:10.0pt;font-family:Tahoma">
<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>
[mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>] <b><span style="font-weight:bold">On Behalf Of </span></b><u></u>ahmad<u></u>
gharleghi<br>
<b><span style="font-weight:bold">Sent:</span></b> Monday, October 17, 2011
1:37 PM<br>
<b><span style="font-weight:bold">To:</span></b> <u></u><u></u>A<u></u> <u></u>Mailing list<u></u>
<u></u>for<u></u> <u></u>WIEN2k<u></u>
<u></u>users<u></u><u></u><br>
<b><span style="font-weight:bold">Subject:</span></b> [<u></u>Wien<u></u>]
Phonon Package!!</span></font><u></u><u></u></p>
</div><div><div></div><div class="h5">
<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt"><u></u> <u></u></span></font></p>
<div>
<h1><b><font size="5" color="#33cc00" face="Helvetica"><span style="font-size:18.0pt;font-family:Helvetica;color:#33CC00;background:white">Dear <u></u><u></u>Professor<u></u> <u></u>Blaha<u></u><u></u>,</span></font></b><font size="5" face="Helvetica"><span style="font-size:18.0pt;font-family:Helvetica;background:white"><u></u><u></u></span></font></h1>
<div>
<p class="MsoNormal"><font size="3" color="#33cc00" face="Helvetica"><span style="font-size:12.0pt;font-family:Helvetica;color:#33CC00;background:white">Sorry
for asking so many questions; believe me I could not understand it!</span></font><span style="background:white"><u></u><u></u></span></p>
</div>
<div>
<p class="MsoNormal"><font size="3" color="#33cc00" face="Helvetica"><span style="font-size:12.0pt;font-family:Helvetica;color:#33CC00;background:white">If
you do not have Phonon Package separately, maybe you mean it is not separate
from Wien2k Package; is it true?</span></font><span style="background:white"><u></u><u></u></span></p>
</div>
<div>
<p class="MsoNormal"><font size="3" color="#33cc00" face="Helvetica"><span style="font-size:12.0pt;font-family:Helvetica;color:#33CC00;background:white">Else,
what the following information may mean about phonon properties that can be
calculated using Wien2K?</span></font><span style="background:white"><u></u><u></u></span></p>
</div>
<h1><b><font size="5" face="Helvetica"><span style="font-size:18.0pt;font-family:Helvetica;background:white">Calculated properties<u></u><u></u></span></font></b></h1>
<ul type="disc">
<li class="MsoNormal"><font size="3" face="Helvetica"><span style="font-size:12.0pt;font-family:Helvetica;background:white"><a href="http://www.wien2k.at/features/bandstructure.jpg" target="_blank"><font color="#aa5522"><span style="color:#AA5522">Energy bands</span></font></a> and <a href="http://www.wien2k.at/features/img93.png" target="_blank"><font color="#aa5522"><span style="color:#AA5522">density of states</span></font></a><u></u><u></u></span></font></li>
<li class="MsoNormal"><font size="3" face="Helvetica"><span style="font-size:12.0pt;font-family:Helvetica;background:white"><a href="http://www.wien2k.at/features/img87.png" target="_blank"><font color="#aa5522"><span style="color:#AA5522">electron densities</span></font></a> and spin
densities, x-ray structure factors<u></u><u></u></span></font></li>
<li class="MsoNormal"><font size="3" face="Helvetica"><span style="font-size:12.0pt;font-family:Helvetica;background:white">Baders's
"atoms-in-molecule" concept<u></u><u></u></span></font></li>
<li class="MsoNormal"><font size="3" face="Helvetica"><span style="font-size:12.0pt;font-family:Helvetica;background:white">total
energy, forces, <a href="http://www.wien2k.at/features/volume.jpg" target="_blank"><font color="#aa5522"><span style="color:#AA5522">equilibrium geometries</span></font></a>,
structure optimization, molecular dynamics<u></u><u></u></span></font></li>
<li class="MsoNormal"><font size="3" face="Helvetica"><span style="font-size:12.0pt;font-family:Helvetica;background:white">Phonons,
with an interface to K.Parlinski's <a href="http://wolf.ifj.edu.pl/phonon/" target="_blank"><font color="#aa5522"><span style="color:#AA5522">PHONON </span></font></a>program<u></u><u></u></span></font></li>
<li class="MsoNormal"><font size="3" face="Helvetica"><span style="font-size:12.0pt;font-family:Helvetica;background:white">electric
field gradients, isomer shifts, hyperfine fields<u></u><u></u></span></font></li>
<li class="MsoNormal"><font size="3" face="Helvetica"><span style="font-size:12.0pt;font-family:Helvetica;background:white">spin-polarization
(ferro- or antiferromagnetic structures), spin-orbit coupling<u></u><u></u></span></font></li>
<li class="MsoNormal"><font size="3" face="Helvetica"><span style="font-size:12.0pt;font-family:Helvetica;background:white">x-ray
emission and absorption spectra, electron energy loss spectra<u></u><u></u></span></font></li>
<li class="MsoNormal"><font size="3" face="Helvetica"><span style="font-size:12.0pt;font-family:Helvetica;background:white">optical
properties<u></u><u></u></span></font></li>
<li class="MsoNormal"><font size="3" face="Helvetica"><span style="font-size:12.0pt;font-family:Helvetica;background:white">fermi
surfaces<u></u><u></u></span></font></li>
<li class="MsoNormal"><font size="3" face="Helvetica"><span style="font-size:12.0pt;font-family:Helvetica;background:white">LDA, GGA,
meta-GGA, LDA+U, orbital polarization<u></u><u></u></span></font></li>
<li class="MsoNormal"><font size="3" face="Helvetica"><span style="font-size:12.0pt;font-family:Helvetica;background:white">centro- or
non-centrosymmetric cells, all 230 spacegroups built in<u></u><u></u></span></font></li>
<li class="MsoNormal"><font size="3" face="Helvetica"><span style="font-size:12.0pt;font-family:Helvetica;background:white"><u></u> <u></u></span></font></li>
</ul>
<div>
<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt">On Mon, Oct 17, 2011 at 3:43 PM, <u></u><u></u>Peter<u></u> <u></u>Blaha<u></u><u></u>
<<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>
wrote:<u></u><u></u></span></font></p>
<div>
<blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-right:0in">
<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt">About my third question about phonon package, as I have understood,
there are two methods to get it; we may purchase it from your center or offer
it from the other group who has<br>
this code; is it true?<u></u><u></u></span></font></p>
</blockquote>
<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt"><u></u> <u></u></span></font></p>
</div>
<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt">No, we do NOT distribute PHONON and you cannot obtain it through us.<br>
<font color="#888888"><span style="color:#888888"><br>
<br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
<u></u><u></u>Peter<u></u> <u></u>BLAHA<u></u><u></u>, Inst.f. Materials Chemistry, TU
Vienna, A-1060 <u></u><u></u>Vienna<u></u><u></u><br>
Phone: <a href="tel:%2B43-1-58801-15671" value="+4315880115671" target="_blank">+43-1-58801-15671</a>
FAX: <a href="tel:%2B43-1-58801-15698" value="+4315880115698" target="_blank">+43-1-58801-15698</a><br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a>
WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/theochem/</a><br>
--------------------------------------------------------------------------<br>
_______________________________________________<br>
<u></u>Wien<u></u> mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a></span></font><u></u><u></u></span></font></p>
</div>
<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt"><u></u> <u></u></span></font></p>
</div>
</div></div></div>
</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" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<br></blockquote></div><br></div></div>