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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>
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<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 class="moz-txt-link-abbreviated" href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a></a>>
escribió:<br>
<br>
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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>
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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>
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