<div dir="ltr"><span class="Apple-style-span" style="background-color: rgb(255, 255, 255); "><h1 style="font-family: Helvetica, Arial, sans-serif; font-size: 18pt; "><font class="Apple-style-span" color="#33cc00">Dear Professor Blaha,</font></h1>
<div><font class="Apple-style-span" face="Helvetica, Arial, sans-serif" size="3" color="#33cc00">Sorry for asking so many questions; believe me I could not understand it!</font></div><div><font class="Apple-style-span" face="Helvetica, Arial, sans-serif" size="3" color="#33cc00">If you do not have Phonon Package separately, maybe you mean it is not separate from Wien2k Package; is it true?</font></div>
<div><font class="Apple-style-span" face="Helvetica, Arial, sans-serif" size="3" color="#33cc00">Else, what the following information may mean about phonon properties that can be calculated using Wien2K?</font></div><h1 style="font-family: Helvetica, Arial, sans-serif; font-size: 18pt; ">
Calculated properties</h1><p style="font-family: Helvetica, Arial, sans-serif; font-size: 12pt; "></p><ul style="font-family: Helvetica, Arial, sans-serif; font-size: 12pt; "><li style="font-family: Helvetica, Arial, sans-serif; font-size: 12pt; ">
<a href="http://www.wien2k.at/features/bandstructure.jpg" style="color: rgb(170, 85, 34); text-decoration: underline; ">Energy bands</a> and <a href="http://www.wien2k.at/features/img93.png" style="color: rgb(170, 85, 34); text-decoration: underline; ">density of states</a></li>
<li style="font-family: Helvetica, Arial, sans-serif; font-size: 12pt; "><a href="http://www.wien2k.at/features/img87.png" style="color: rgb(170, 85, 34); text-decoration: underline; ">electron densities</a> and spin densities, x-ray structure factors</li>
<li style="font-family: Helvetica, Arial, sans-serif; font-size: 12pt; ">Baders's "atoms-in-molecule" concept</li><li style="font-family: Helvetica, Arial, sans-serif; font-size: 12pt; ">total energy, forces, <a href="http://www.wien2k.at/features/volume.jpg" style="color: rgb(170, 85, 34); text-decoration: underline; ">equilibrium geometries</a>, structure optimization, molecular dynamics</li>
<li style="font-family: Helvetica, Arial, sans-serif; font-size: 12pt; ">Phonons, with an interface to K.Parlinski's <a href="http://wolf.ifj.edu.pl/phonon/" style="color: rgb(170, 85, 34); text-decoration: underline; ">PHONON </a>program</li>
<li style="font-family: Helvetica, Arial, sans-serif; font-size: 12pt; ">electric field gradients, isomer shifts, hyperfine fields</li><li style="font-family: Helvetica, Arial, sans-serif; font-size: 12pt; ">spin-polarization (ferro- or antiferromagnetic structures), spin-orbit coupling</li>
<li style="font-family: Helvetica, Arial, sans-serif; font-size: 12pt; ">x-ray emission and absorption spectra, electron energy loss spectra</li><li style="font-family: Helvetica, Arial, sans-serif; font-size: 12pt; ">optical properties</li>
<li style="font-family: Helvetica, Arial, sans-serif; font-size: 12pt; ">fermi surfaces</li><li style="font-family: Helvetica, Arial, sans-serif; font-size: 12pt; ">LDA, GGA, meta-GGA, LDA+U, orbital polarization</li><li style="font-family: Helvetica, Arial, sans-serif; font-size: 12pt; ">
centro- or non-centrosymmetric cells, all 230 spacegroups built in</li><li><br></li></ul></span><div class="gmail_quote">On Mon, Oct 17, 2011 at 3:43 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div class="im"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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?<br>
</blockquote>
<br></div>
No, we do NOT distribute PHONON and you cannot obtain it through us.<br><font color="#888888">
<br>
<br>
-- <br>
<br>
P.Blaha<br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<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/<u></u>theochem/</a><br>
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