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<body class='hmmessage'><div dir='ltr'><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: wien@zeus.theochem.tuwien.ac.at<br>From: pblaha@theochem.tuwien.ac.at<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>
</div>
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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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