<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto"><div>What is passed is the address of the first element of the array. The routine expects a vector and will take three elements starting from there which is correct<br><br>stefano <div>(sent from my phone)</div></div><div><br>On 2 Mar 2017, at 12:46, aritz leonardo <<a href="mailto:aritz.leonardo@ehu.eus">aritz.leonardo@ehu.eus</a>> wrote:<br><br></div><blockquote type="cite"><div>
<meta http-equiv="content-type" content="text/html; charset=utf-8">
<p>Dear all,</p>
<p>I have just successfully installed qe-6.0 and I realized this
version, the k+G to G correspondence has changed. The old igk(ig)
has been changed for igk_k.<br>
</p>
<p>My question is regarding the program "wfck2r.f90" of the PP
section which transforms the wave-function from k-space to r.<br>
</p>
**************** wfck2r.f90 from qe-5.3.0 (and previous versions)
reads:<br>
DO ik = 1,nks<br>
!<br>
! prepare the indices of this k point<br>
!<br>
CALL gk_sort (<b><font color="#ff0000">xk (1, ik)</font></b>,
ngm, g, ecutwfc / tpiba2, npw, &<br>
igk, g2kin)<br>
<br>
CALL davcio (evc, 2*nwordwfc, iunwfc, ik, - 1)<br>
<br>
do ibnd=1,nbnd <br>
!<br>
! I perform fourier transform<br>
!<br>
evc_r = cmplx(0.d0, 0.d0) <br>
do ig = 1, npw<br>
evc_r (nls (igk (ig) ),1 ) = evc (ig,ibnd)<br>
enddo<br>
CALL invfft ('Wave', evc_r(:,1), dffts)<br>
<br>
********************************************************************<br>
<br>
Shouldn't one pass to gk_sort the hole k point instead of the first
coordinate? <font color="#ff0000"><b>i.e. xk(:,ik) instead of
xk(1,ik) </b></font><br>
<br>
(I am aware that in qe-6.0 this part has been replaced with igk_k.)<br>
<br>
Thanks in advance!<br>
<pre class="moz-signature" cols="72">
--
============================================================
Aritz Leonardo Liceranzu
Department of Applied Physics II,
Faculty of Science and Technology,
University of the Basque Country (UPV/EHU)
Bº Sarriena s/n, 48940 Leioa, Spain
<a class="moz-txt-link-freetext" href="http://fisica.ehu.es/~aritz">http://fisica.ehu.es/~aritz</a> Fax: +34-946013500
Mail: <a class="moz-txt-link-abbreviated" href="mailto:aritz.leonardo@ehu.es">aritz.leonardo@ehu.es</a> Phone: +34-946015338
============================================================ </pre>
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