<div dir="ltr">Ok...<div><br></div><div>I have rerun the calculation... surprisingly, it completed without any error. </div><div>Any way... Thank you Dr. Ullah for your kind reply.</div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Dec 20, 2017 at 4:32 PM, Saif Ullah <span dir="ltr"><<a href="mailto:kiterunner7@gmail.com" target="_blank">kiterunner7@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Bhushan,<div><br></div><div>It means that you have already achieved (nearly achieved) the convergence as can be concluded from the following sentence by prof. Paolo</div><div>(<span style="color:rgb(0,0,0)">This kind of errors invariably happens when you are very close</span></div><pre style="color:rgb(0,0,0)">to the minimum and you have some numerical noise on forces. It
is useless in my opinion to insist: your system is sufficiently
relaxed
</pre><div><span style="color:rgb(0,0,0)">Paolo</span>)</div><div><br></div><div>I'm surely not a QE expert but when I have this kind of problem, I usually change (a bit) the positions of few atoms and do a relax calculation following by an scf-calc.</div><div><br></div><div>Regards</div><div>Saif </div></div><div class="gmail_extra"><span class="HOEnZb"><font color="#888888"><br clear="all"><div><div class="m_685227712935914264gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><font face="comic sans ms, sans-serif">Saif Ullah</font><div><span style="color:rgb(136,136,136);font-size:12.8px">Departamento de Física</span><br style="color:rgb(136,136,136);font-size:12.8px"><span style="color:rgb(136,136,136);font-size:12.8px">Instituto de Ciências Exatas - ICE</span><br style="color:rgb(136,136,136);font-size:12.8px"><span style="color:rgb(136,136,136);font-size:12.8px">Universidade Federal de Juiz de Fora - UFJF</span><br style="color:rgb(136,136,136);font-size:12.8px"><span style="color:rgb(136,136,136);font-size:12.8px">Juiz de Fora - MG - Brazil - CEP 36036-330</span><font face="comic sans ms, sans-serif"><br></font></div><div><font color="#888888" face="comic sans ms, sans-serif"><a href="mailto:sullah@fisica.ufjf.br" target="_blank">sullah@fisica.ufjf.br</a></font></div><div><font color="#888888" face="comic sans ms, sans-serif">Cell# +55 32 9110-7851</font></div><div><font color="#888888" face="comic sans ms, sans-serif"><a href="https://www.researchgate.net/profile/Saif_Ullah41" target="_blank">https://www.researchgate.net/<wbr>profile/Saif_Ullah41</a><br></font></div></div></div></div></font></span><div><div class="h5">
<br><div class="gmail_quote">On Tue, Dec 19, 2017 at 11:43 AM, B S Bhushan <span dir="ltr"><<a href="mailto:ecebhushan@gmail.com" target="_blank">ecebhushan@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Dr. Saif,<div><br></div><div>I have through this link before posting the error. However, I could not find a solution to my problem there.</div><div><br></div></div><div class="m_685227712935914264HOEnZb"><div class="m_685227712935914264h5"><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Dec 19, 2017 at 6:07 PM, Saif Ullah <span dir="ltr"><<a href="mailto:kiterunner7@gmail.com" target="_blank">kiterunner7@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">It is a well-known error.<div><br></div><div>The following links may be helpful.</div><div><a href="http://qe-forge.org/pipermail/pw_forum/2014-September/105225.html" target="_blank">http://qe-forge.org/pipermail/<wbr>pw_forum/2014-September/105225<wbr>.html</a><br></div><div><a href="https://www.mail-archive.com/pw_forum@pwscf.org/msg29759.html" target="_blank">https://www.mail-archive.com/p<wbr>w_forum@pwscf.org/msg29759.htm<wbr>l</a><br></div><div><br></div><div>Regards</div><div>Saif</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="m_685227712935914264m_-5006916042525907252h5">On Tue, Dec 19, 2017 at 7:38 AM, B S Bhushan <span dir="ltr"><<a href="mailto:ecebhushan@gmail.com" target="_blank">ecebhushan@gmail.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="m_685227712935914264m_-5006916042525907252h5"><div dir="ltr"><div class="gmail_quote"><div dir="ltr">Dear experts...<br><div class="gmail_quote"><div dir="ltr"><div><div><div><div><div><div><div><br></div>I have received this following error when I was trying to optimize a doped graphene sheet.<br><br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br> Error in routine bfgs (1):<br> dE0s is positive which should never happen<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br><br></div>Please suggest me.... how to avoid this error.<br><br></div>Thank you very much for your precious time and knowledge.<br><br></div>Sincerely,<br></div>B S Bhushan,<br></div>Ph.D Scholar,<br></div>ABV-IIITM Gwalior, India.<br></div>
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