<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto"><div>Thank you, this was what I was looking for.</div><div id="AppleMailSignature"><br></div><div id="AppleMailSignature">Greetings </div><div id="AppleMailSignature"><br></div><div id="AppleMailSignature"><br><br>Enviado desde mi iPhone</div><div><br>El 31/10/2015, a las 1:42 p.m., Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> escribió:<br><br></div><blockquote type="cite"><div>
<meta content="text/html; charset=windows-1252" http-equiv="Content-Type">
It first lists all the (nonspherical) contributions of all atomic
spheres, than of the interstital and further down you can find the
total structure factors.<br>
<br>
<div class="moz-cite-prefix">Am 31.10.2015 um 18:09 schrieb Bruno
Landeros:<br>
</div>
<blockquote cite="mid:SNT405-EAS314AD39EE2C5ACDDFEEF3BAA72E0@phx.gbl" type="cite">
<meta http-equiv="content-type" content="text/html;
charset=windows-1252">
<div>Dear Blaha:</div>
<div><br>
</div>
<div>Thank you for the tip about the valence structure factors.</div>
<div><br>
</div>
<div>Still I am confused. For each HKL in the output file I have
about 50 contributions per atom. Is there an equation to
transform all this data into a single F value for each HKL in
order to compare to the experiment?</div>
<div><br>
</div>
<div>Thanks in advance</div>
<div><br>
<div>Enviado desde mi iPhone</div>
</div>
<div><br>
El 31/10/2015, a las 10:45 a.m., Peter Blaha <<a moz-do-not-send="true" href="mailto:pblaha@theochem.tuwien.ac.at"></a><a class="moz-txt-link-abbreviated" href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>>
escribió:<br>
<br>
</div>
<blockquote type="cite">
<div>
<meta content="text/html; charset=windows-1252" http-equiv="Content-Type">
lapw3 calculates static X-ray structure factors, so they can
be directly compared to the experimental ones.<br>
<br>
PS: Often, it gives better agreement, when you just take the
valence structrure factors and add the core strucutre factors
from atomic HF-theory (after all, this is how experimental
structure factors are refined).<br>
<br>
<br>
<div class="moz-cite-prefix">Am 30.10.2015 um 22:40 schrieb
Bruno Landeros:<br>
</div>
<blockquote cite="mid:SNT150-W3717CE14B611309AF797D2A72F0@phx.gbl" type="cite">
<style><!--
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 12pt;
font-family:Calibri
}
--></style>
<div dir="ltr">Dear all:
<div><br>
</div>
<div>How can I transform the data obtained from a lapw3
calculation in order to compare the DFT theoretical
structure factors with the experimental (static) ones? </div>
<div><br>
</div>
<div>Thanks in advance,</div>
<div><br>
</div>
<div>Bruno L </div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Wien mailing list
<a moz-do-not-send="true" class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<a moz-do-not-send="true" class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a moz-do-not-send="true" class="moz-txt-link-freetext" 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>
</pre>
</blockquote>
<br>
</div>
</blockquote>
<blockquote type="cite">
<div><span>_______________________________________________</span><br>
<span>Wien mailing list</span><br>
<span><a moz-do-not-send="true" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a></span><br>
<span><a moz-do-not-send="true" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a></span><br>
<span>SEARCH the MAILING-LIST at: <a moz-do-not-send="true" 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></span><br>
</div>
</blockquote>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Wien mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a class="moz-txt-link-freetext" 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>
</pre>
</blockquote>
<br>
</div></blockquote><blockquote type="cite"><div><span>_______________________________________________</span><br><span>Wien mailing list</span><br><span><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a></span><br><span><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a></span><br><span>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></span><br></div></blockquote></body></html>