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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Phonon package is available from <st2:PersonName w:st="on"><st1:title
w:st="on">Prof.</st1:title> <st1:Sn w:st="on">Parlinski</st1:Sn></st2:PersonName>’s
website. You have to contact him separately. It is a <u>separate</u> code
altogether. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></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 tabindex=-1>
</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'>
wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <b><span style='font-weight:
bold'>On Behalf Of </span></b><st1:GivenName w:st="on">ahmad</st1:GivenName>
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> <st2:PersonName w:st="on"><st1:GivenName
w:st="on">A</st1:GivenName> <st1:middlename w:st="on">Mailing list</st1:middlename>
<st1:middlename w:st="on">for</st1:middlename> <st1:middlename w:st="on">WIEN2k</st1:middlename>
<st1:Sn w:st="on">users</st1:Sn></st2:PersonName><br>
<b><span style='font-weight:bold'>Subject:</span></b> [<st1:Sn w:st="on">Wien</st1:Sn>]
Phonon Package!!</span></font><o:p></o:p></p>
</div>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></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 <st2:PersonName
w:st="on"><st1:title w:st="on">Professor</st1:title> <st1:Sn w:st="on">Blaha</st1:Sn></st2:PersonName>,</span></font></b><font
size=5 face=Helvetica><span style='font-size:18.0pt;font-family:Helvetica;
background:white'><o:p></o:p></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'><o:p></o:p></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'><o:p></o:p></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'><o:p></o:p></span></p>
</div>
<h1><b><font size=5 face=Helvetica><span style='font-size:18.0pt;font-family:
Helvetica;background:white'>Calculated properties<o:p></o:p></span></font></b></h1>
<ul type=disc>
<li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
mso-list:l0 level1 lfo1'><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"><font
color="#aa5522"><span style='color:#AA5522'>Energy bands</span></font></a> and <a
href="http://www.wien2k.at/features/img93.png"><font color="#aa5522"><span
style='color:#AA5522'>density of states</span></font></a><o:p></o:p></span></font></li>
<li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
mso-list:l0 level1 lfo1'><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"><font color="#aa5522"><span
style='color:#AA5522'>electron densities</span></font></a> and spin
densities, x-ray structure factors<o:p></o:p></span></font></li>
<li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
mso-list:l0 level1 lfo1'><font size=3 face=Helvetica><span
style='font-size:12.0pt;font-family:Helvetica;background:white'>Baders's
"atoms-in-molecule" concept<o:p></o:p></span></font></li>
<li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
mso-list:l0 level1 lfo1'><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"><font
color="#aa5522"><span style='color:#AA5522'>equilibrium geometries</span></font></a>,
structure optimization, molecular dynamics<o:p></o:p></span></font></li>
<li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
mso-list:l0 level1 lfo1'><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/"><font color="#aa5522"><span
style='color:#AA5522'>PHONON </span></font></a>program<o:p></o:p></span></font></li>
<li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
mso-list:l0 level1 lfo1'><font size=3 face=Helvetica><span
style='font-size:12.0pt;font-family:Helvetica;background:white'>electric
field gradients, isomer shifts, hyperfine fields<o:p></o:p></span></font></li>
<li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
mso-list:l0 level1 lfo1'><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<o:p></o:p></span></font></li>
<li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
mso-list:l0 level1 lfo1'><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<o:p></o:p></span></font></li>
<li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
mso-list:l0 level1 lfo1'><font size=3 face=Helvetica><span
style='font-size:12.0pt;font-family:Helvetica;background:white'>optical
properties<o:p></o:p></span></font></li>
<li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
mso-list:l0 level1 lfo1'><font size=3 face=Helvetica><span
style='font-size:12.0pt;font-family:Helvetica;background:white'>fermi
surfaces<o:p></o:p></span></font></li>
<li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
mso-list:l0 level1 lfo1'><font size=3 face=Helvetica><span
style='font-size:12.0pt;font-family:Helvetica;background:white'>LDA, GGA,
meta-GGA, LDA+U, orbital polarization<o:p></o:p></span></font></li>
<li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
mso-list:l0 level1 lfo1'><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<o:p></o:p></span></font></li>
<li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
mso-list:l0 level1 lfo1'><font size=3 face=Helvetica><span
style='font-size:12.0pt;font-family:Helvetica;background:white'><o:p> </o:p></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, <st2:PersonName w:st="on"><st1:GivenName
w:st="on">Peter</st1:GivenName> <st1:Sn w:st="on">Blaha</st1:Sn></st2:PersonName>
<<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>>
wrote:<o:p></o:p></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?<o:p></o:p></span></font></p>
</blockquote>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></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>
<st2:PersonName w:st="on"><st1:GivenName w:st="on">Peter</st1:GivenName> <st1:Sn
w:st="on">BLAHA</st1:Sn></st2:PersonName>, Inst.f. Materials Chemistry, TU
Vienna, A-1060 <st2:City w:st="on"><st2:place w:st="on">Vienna</st2:place></st2:City><br>
Phone: <a href="tel:%2B43-1-58801-15671" target="_blank" value="+4315880115671">+43-1-58801-15671</a>
FAX: <a href="tel:%2B43-1-58801-15698"
target="_blank" value="+4315880115698">+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>
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