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This is similar than the construction of total structure factors as
a sum of atomic formfactors (times the corresponding phase factor).<br>
However, our decomposition is different, because it is a spatial
decomposition and contains in addition an interstital region.<br>
<br>
<div class="moz-cite-prefix">Am 31.10.2015 um 20:31 schrieb Bruno
Landeros:<br>
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<div>Dear Peter</div>
<div><br>
</div>
At the end of the file there is a table with the structure
factors but I would like to understand how to get this from the
atomic contributions that come at the beggining of the output3
file.
<div><br>
</div>
<div>Thanks<br>
<br>
<div>
<hr id="stopSpelling">To: <a class="moz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br>
From: <a class="moz-txt-link-abbreviated" href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a><br>
Date: Sat, 31 Oct 2015 17:45:14 +0100<br>
Subject: Re: [Wien] Structure Factors<br>
<br>
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="ecxmoz-cite-prefix">Am 30.10.2015 um 22:40
schrieb Bruno Landeros:<br>
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<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>
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