<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto"><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 href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> escribió:<br><br></div><blockquote type="cite"><div>
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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>
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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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