<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>
  
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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>
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      <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>
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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>
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              <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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