<html>
<head>
<meta content="text/html; charset=windows-1252"
http-equiv="Content-Type">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<div class="moz-cite-prefix">the Hybrid calculations are VERY
expensive.<br>
in solids the expensive Fock step has an inner summation on
k-point that makes it QUADRATIC in the grid dimension used
(20*20*20)^2, in your case. <br>
No wonder it does not complete<br>
<br>
Things I would do:<br>
- reduce the cutoff to the minimum.<br>
- consider using a NC pseudopential.<br>
- please no gaussian smearing. use 'mv' or 'mp'.<br>
- use larger smearing => smaller k-points set<br>
- read, understand and test the nqx1,nqx2,nqx3 input options<br>
- look for a big machine and use band parallelization to
distribute work load.<br>
<br>
HTH<br>
<br>
stefano<br>
<br>
On 22/06/2016 12:22, Thierry Clette wrote:<br>
</div>
<blockquote
cite="mid:DB5PR1001MB093325E9F2F4DC908082AD17872C0@DB5PR1001MB0933.EURPRD10.PROD.OUTLOOK.COM"
type="cite">
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
<div id="divtagdefaultwrapper"
style="font-size:12pt;color:#000000;background-color:#FFFFFF;font-family:Calibri,Arial,Helvetica,sans-serif;">
<p>Hello,</p>
<p><br>
</p>
<p>I'm a student at the University of Brussels. I use QE 5.2.1.<br>
</p>
<p>I'm trying to do a SCF calculation of bulk black Phosphorus,
a semiconductor with a small gap. PBE0 seems to be the right
method for this, so I use a normcon PBE pseudopotential from
the QE site with the option "input-DFT=PBE0". The inputs and
outputs are attached.</p>
<p>As you can see in the output, the calculation in itself seems
to work, but the process doesn't seem to finish. It seems it
can't write to the save. Usually the process never finishes
and is killed by time out. In some cases, it is killed for
using too much RAM (after the calculation is complete, very
strange). Anyway, as it doesn't finish, I can't do band
calculations.</p>
<p>Are some of my parameters wrong ?</p>
<p><br>
</p>
<p>Thanks in advance</p>
<p><br>
</p>
<p>Thierry Clette<br>
</p>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a></pre>
</blockquote>
<br>
</body>
</html>