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<p>Dear Paolo<br>
</p>
<p>Thank you very much for the reply and it is obvious that I was
confused.</p>
<p>On the other hand, I have just realized that in q-e6.4, the
structure of the "outdir" folder has changed. The list of folders
with each K-point that used to contain evc.dat, gkvectors.dat and
eigenvalues files is no more present. So, maybe what I am about to
ask is not appropriate because it does not apply to the latest
version, in this case, my apologies, but...</p>
<p>If for an older version, (let's say 6.1), I convert to xml the
wavefunction of<b> a point that is NOT gamma</b> <br>
</p>
<p><b>K00003/evc.xml</b><br>
-2.595920934572880E-001,-5.778628628097616E-001<br>
1.302271821441705E-001,-7.741477133293871E-002<br>
-6.551644050809464E-002, 4.102286385954088E-003<br>
-6.233887755445614E-001, 1.126941788649597E-001</p>
<p>and I compare it with the output of the screen in wfck2r.f90:<font
color="#3333ff"><br>
</font></p>
<p><font color="#3333ff"> ik =3<br>
</font> <font color="#3333ff"><br>
npw = ngk(ik)<br>
CALL davcio (evc, 2*nwordwfc, iunwfc, ik, - 1)</font></p>
<p><font color="#3333ff">do i=1,4<br>
</font></p>
<p><font color="#3333ff"> WRITE(*,*) <b>evc(i,1)</b>, "or",<b>
evc(igk_k(i,ik),1)</b></font></p>
<p><font color="#3333ff">enddo</font><br>
</p>
<p>...</p>
<p>Screen ik=3<br>
</p>
<b> evc (1:4,1)
evc igk_k ((1:4,3),1)</b><br>
(-0.259592093457288,-0.577862862809762)
(-0.259592093457288,-0.577862862809762)<br>
(-0.623388775544561,0.112694178864960)
(0.130227173344509,-7.741477644355699E-002)<br>
(0.130227182144171,-7.741477133293871E-002)
(-0.623388775544561,0.112694178864960)<br>
<p> (0.130227173344509,-7.741477644355699E-002)
(9.798387850941684E-003,0.151182528291742)</p>
<p>....<br>
</p>
<p><b>they do not match and I don't understan it. Is this related to
the fact that evc.dat was saved to disk in a |k+G| moduli order?
<br>
</b></p>
<p><b>THANKS again.</b></p>
<p><b>Aritz Leonardo<br>
</b></p>
<p><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 9/5/19 9:36 AM, Paolo Giannozzi
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAPMgbCtDgduork8ZdfDn4jfXkeTB3BA1QNwvOZa9k3qK6dERng@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div dir="ltr">On Wed, Sep 4, 2019 at 4:29 PM Aritz Leonardo
<a class="moz-txt-link-rfc2396E" href="mailto:aritz.leonardo@ehu.eus"><aritz.leonardo@ehu.eus></a> wrote:</div>
<div dir="ltr"><br>
</div>
<div class="gmail_quote">
<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">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>
</p>
</div>
</blockquote>
<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>
</div>
<div><br>
</div>
<div>Paolo<br>
</div>
</div>
<br>
-- <br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<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>
<br>
</div>
</div>
</div>
</div>
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<br>
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