<div dir="ltr"><div dir="ltr"></div><div>On Fri, Sep 6, 2019 at 3:45 PM Aritz Leonardo <aritz.leonardo@ehu.eus> wrote:</div><div class="gmail_quote"><br>
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<p><b>they do not match and I don't understand it. Is this related to
the fact that evc.dat was saved to disk in a |k+G| moduli order?
<br></b></p></div></blockquote><div>it was saved to disk in a way that does not depend upon the parallelization geometry, not in straight |k+G| order, if I remember correctly. Only *.wfc files (those read with "davcio") are dumps of the "evc" variable (evc is stored in |k+G| order). I would not waste time trying to figure out the contents of those (obsolete and ill-conceived) files. Instead, read Kohn-Sham orbitals with a code like wfck2r.f90, re-write them into your preferred format. <br><br>Paolo</div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div bgcolor="#FFFFFF"><p><b>
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<p><b>THANKS again.</b></p>
<p><b>Aritz Leonardo<br>
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<div class="gmail-m_-3454444424646756670moz-cite-prefix">On 9/5/19 9:36 AM, Paolo Giannozzi
wrote:<br>
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<div dir="ltr">On Wed, Sep 4, 2019 at 4:29 PM Aritz Leonardo
<a class="gmail-m_-3454444424646756670moz-txt-link-rfc2396E" href="mailto:aritz.leonardo@ehu.eus" target="_blank"><aritz.leonardo@ehu.eus></a> wrote:</div>
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<div bgcolor="#FFFFFF">If I print on the screen for a check
, the values of evc and evc(igk_k) corresponding to the
first 4 planewaves, (1st band )<br>
<p> WRITE(*,*) evc(1,1), evc(igk_k(1,ik),1)<br>
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<div>no, no! evc(i,n) = i-th component of the n-th band; the
i-th component corrsponds to (k+G)(i) = k(ik)+G(igk_k(i,ik))
where ik is the index of k-points. G is the array of
G-vectors<br>
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<div>Paolo<br>
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<div>Paolo Giannozzi, Dip. Scienze Matematiche
Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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