<html><head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body>
<p>Dear Paolo, <br>
</p>
<p>Thank you, it was indeed the case, I tried to run it again in a
clean directory and got the correct result. <br>
</p>
<p><br>
</p>
<p>Léo <br>
</p>
<div class="moz-cite-prefix">Le 07/02/2022 à 15:42, Paolo Giannozzi
a écrit :<br>
</div>
<blockquote type="cite" cite="mid:CAPMgbCvG4xgc4kwDOXTsW8XyvaBiH2vcr2U-gDVqqWH2J4LTow@mail.gmail.com">
<div dir="ltr">
<div dir="ltr">On Mon, Feb 7, 2022 at 1:55 PM Léo Gaspard <<a href="mailto:leo.gaspard@outlook.fr" moz-do-not-send="true" class="moz-txt-link-freetext">leo.gaspard@outlook.fr</a>>
wrote:<br>
</div>
<div class="gmail_quote">
<div> </div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">The program runs
correctly and the SCF output file says that it generated 59
k-points. But if I look at the La2CuO4.save directory, there
are 105 different wfcN.dat files.<br>
</blockquote>
<div><br>
</div>
<div>"leftover" files from previous runs?</div>
<div><br>
</div>
<div>Paolo<br>
</div>
<div> </div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<br>
My understanding was that there was one wfcN.dat file per
k-point, so I <br>
don't understand the reason there are more than 59 in this
case.<br>
<br>
I am using QE-6.8.<br>
<br>
My input :<br>
<br>
--------------------------------------------------------------------------<br>
<br>
&CONTROL<br>
calculation='scf',<br>
restart_mode='from_scratch',<br>
verbosity='high',<br>
<br>
title='La2CuO4',<br>
outdir='.',<br>
pseudo_dir='.',<br>
prefix='La2CuO4',<br>
etot_conv_thr=1.0D-10,<br>
/<br>
&SYSTEM<br>
A=3.813804<br>
B=3.813804,<br>
C=13.22490200,<br>
space_group=139,<br>
<br>
ecutwfc=90,<br>
ecutrho=400,<br>
<br>
nat=4,<br>
ntyp=3,<br>
<br>
occupations='smearing',<br>
smearing='mv',<br>
degauss=0.02<br>
/<br>
&ELECTRONS<br>
electron_maxstep=100,<br>
conv_thr=1d-9,<br>
startingwfc="atomic",<br>
/<br>
ATOMIC_SPECIES<br>
La 138.90547 La.upf<br>
Cu 63.546 Cu.upf<br>
O 15.999 O.upf<br>
<br>
ATOMIC_POSITIONS crystal_sg<br>
La 0.0000000000 0.0000000000 0.3608930000<br>
Cu 0.0000000000 0.0000000000 0.0000000000<br>
O 0.0000000000 0.0000000000 0.1862260000<br>
O 0.0000000000 0.5000000000 0.0000000000<br>
<br>
K_POINTS automatic<br>
8 8 8 0 0 0<br>
--------------------------------------------------------------------------<br>
<br>
<br>
Best regards,<br>
<br>
Léo Gapard<br>
<br>
Université Toulouse III - Paul Sabatier<br>
<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank" moz-do-not-send="true">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
</div>
<br clear="all">
<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 206, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
</body>
</html>