<div dir="ltr"><div><div><div><div>Dear Thomas,<br><br></div><div>Sorry for my mistake......<br></div><div><br></div>I am attaching my input file here. Please point out what wrong values I have taken.<br><br></div>Thanking you.<br><br></div>With regards,<br></div>Bibhas<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Feb 21, 2018 at 9:35 PM, Thomas Brumme <span dir="ltr"><<a href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
Dear Bibhas Manna,<br>
<br>
without any inputfile we can only guess what might be wrong. The
cutoffs<br>
seem to be a good - at least for the start; you should always check
that those<br>
are enough for your specific calculation.<br>
<br>
My guess would be: you should consider using smearing for the
occupations,<br>
but without input... Why are you using the old 5.1 version?<br>
<br>
Kind regards<br>
<br>
Thomas<div><div class="h5"><br>
<br>
<br>
<div class="m_-599424050881265446moz-cite-prefix">On 21.02.2018 15:52, Bibhas Manna
wrote:<br>
</div>
</div></div><blockquote type="cite"><div><div class="h5">
<div dir="ltr">
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>Dear QE users,<br>
<br>
</div>
I am using PWSCF v.5.1 for vc-relaxing a graphene
sheet with platinum atom adsorbed on it. The very
first SCF cycle successfully converges after 18
iterations but the problem arises with the
immediate next SCF cycle which is not converging
even after 100 iterations. <br>
<br>
</div>
I am using <b>ecutwfc of 45 Ry</b> and<b> ecutrho
of 400 Ry</b> for pseudo potentials types :<br>
</div>
<div>H.pbe-van_ak.UPF<br>
C.pbe-van_ak.UPF
<br>
</div>
<div>Pt.pbe-n-kjpaw_psl.0.1.UPF<br>
<br>
</div>
<div><br>
</div>
Could anyone please suggest me what may be the wrong
with my code..<br>
<br>
<br>
</div>
Any help in this regard is highly appreciable.<br>
<br>
</div>
Thanks and regards.<br>
</div>
Bibhas Manna<br>
</div>
Research Scholar<br>
</div>
IIT Kharagpur, India.<br>
</div>
<br>
<fieldset class="m_-599424050881265446mimeAttachmentHeader"></fieldset>
<br>
</div></div><pre>______________________________<wbr>_________________
Pw_forum mailing list
<a class="m_-599424050881265446moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a>
<a class="m_-599424050881265446moz-txt-link-freetext" href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a></pre><span class="HOEnZb"><font color="#888888">
</font></span></blockquote><span class="HOEnZb"><font color="#888888">
<br>
<pre class="m_-599424050881265446moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: <a class="m_-599424050881265446moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a>
</pre>
</font></span></div>
</blockquote></div><br></div>