<div dir="ltr"><div><div>Dear Dr.Giuseppe and Dr. Lorenzo,<br><br></div>The calculation has successfully completed on my local server without any error. <br></div><div>However, I am not yet sure why I am getting the error on Supercomputer, and how to get rid of it.<br></div><div><br></div><div>Thank you.<br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Oct 23, 2017 at 9:54 PM, 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. Giuseppe,<div><br></div><div>I have already submitted the same job on a different machine (my local server) and awaiting the result. So far I have not seen any error, yet I am awaiting the final result.</div><div><br></div><div>The error I posted was actually received when I tried to perform it using a High Performance computing facility.</div><div><br></div><div>I will let you know of the result from my local server.</div><div><br></div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Oct 23, 2017 at 9:48 PM, 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">Thank you very much for your support Dr. Lorenzo.<div><br></div><div>I will try these and let you know the result.</div></div><div class="m_-8356303351024368366HOEnZb"><div class="m_-8356303351024368366h5"><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Oct 23, 2017 at 9:07 PM, Lorenzo/Eric Paulatto <span dir="ltr"><<a href="mailto:ericpaulatto@gmail.com" target="_blank">ericpaulatto@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 text="#000000" bgcolor="#FFFFFF">
<p>Dear B S,</p>
<p>I've had a look at your input, I see that the C-N distance is
already quite small at the beginning, and become even smaller
after a couple of iteration; definitely smaller that the core
radius of the two pseudopotentials used, which is a typical cause
of diagonalisation problems.</p>
<p>You should try using some harder pseudopotentials, I've attached
two hard pseudopotential fro mthe pslibrary of Andrea Dal Corso
(do not forget to cite), which should do the trick. Take care of
converging the cutoff. UPDATE: I'm not attaching the pseudos
because they don't pass in the list, I'm sending them privately in
a minute<br>
</p>
<p>Please let us know if this solves your problem!</p>
<p>kind regards<br>
</p><div><div class="m_-8356303351024368366m_-4894222028384492654h5">
<br>
<div class="m_-8356303351024368366m_-4894222028384492654m_-7852956865738519239moz-cite-prefix">On 23/10/17 15:08, B S Bhushan wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>
<div>
<div>
<div>
<div>
<div>Dear Dr. Lorenzo,<br>
<br>
</div>
I think the error is occurring in the 4th optimization
step.<br>
</div>
I have attached the output file for your reference.<br>
<br>
<br>
</div>
Awaiting your kind response.<br>
</div>
B S Bhushan<br>
</div>
Ph.D Scholar,<br>
</div>
ABV-IIITM Gwalior, India.<br>
<div>
<div>
<div>
<div><br>
<br>
</div>
</div>
</div>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Mon, Oct 23, 2017 at 4:44 PM,
Lorenzo Paulatto <span dir="ltr"><<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@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 text="#000000" bgcolor="#FFFFFF">
<p>is it at the first structural relaxation step or later?
I'm afraid that doing a vc-relax of a small supercell
with a defect could cause an unphysical crunch<br>
</p>
<div>
<div class="m_-8356303351024368366m_-4894222028384492654m_-7852956865738519239h5"> <br>
<div class="m_-8356303351024368366m_-4894222028384492654m_-7852956865738519239m_7157943438524473360moz-cite-prefix">On
21/10/17 18:52, B S Bhushan wrote:<br>
</div>
</div>
</div>
<blockquote type="cite">
<div>
<div class="m_-8356303351024368366m_-4894222028384492654m_-7852956865738519239h5">
<div dir="ltr">
<div>
<div>
<div>
<div>
<div>
<div>Dear Expert,<br>
<br>
</div>
I was getting the below error while
trying to vc-relax a doped graphene.<br>
</div>
can you please suggest why is it
occurring??<br>
<br>
<br>
iteration # 9 ecut= 30.00
Ry beta=0.70<br>
Davidson diagonalization with overlap<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br>
Error in routine cdiaghg (261):<br>
problems computing cholesky<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
application called
MPI_Abort(MPI_COMM_WORLD, 1) - process 22<br>
application called
MPI_Abort(MPI_COMM_WORLD, 1) - process 20<br>
application called
MPI_Abort(MPI_COMM_WORLD, 1) - process 4<br>
application called
MPI_Abort(MPI_COMM_WORLD, 1) - process 2<br>
<br>
<br>
<br>
<br>
</div>
Sincerely,<br>
<br>
</div>
B S Bhushan,<br>
</div>
Ph.D scholar,<br>
</div>
ABV-IIITM Gwalior, India.<br>
</div>
<br>
<fieldset class="m_-8356303351024368366m_-4894222028384492654m_-7852956865738519239m_7157943438524473360mimeAttachmentHeader"></fieldset>
<br>
</div>
</div>
<span>
<pre>______________________________<wbr>_________________
Pw_forum mailing list
<a class="m_-8356303351024368366m_-4894222028384492654m_-7852956865738519239m_7157943438524473360moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a>
<a class="m_-8356303351024368366m_-4894222028384492654m_-7852956865738519239m_7157943438524473360moz-txt-link-freetext" href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listi<wbr>nfo/pw_forum</a></pre>
</span></blockquote>
<span class="m_-8356303351024368366m_-4894222028384492654m_-7852956865738519239HOEnZb"><font color="#888888"> <br>
<pre class="m_-8356303351024368366m_-4894222028384492654m_-7852956865738519239m_7157943438524473360moz-signature" cols="72">--
Lorenzo Paulatto - Paris</pre>
</font></span></div>
<br>
______________________________<wbr>_________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listi<wbr>nfo/pw_forum</a><br>
</blockquote>
</div>
<br>
</div>
<br>
<fieldset class="m_-8356303351024368366m_-4894222028384492654m_-7852956865738519239mimeAttachmentHeader"></fieldset>
<br>
<pre>______________________________<wbr>_________________
Pw_forum mailing list
<a class="m_-8356303351024368366m_-4894222028384492654m_-7852956865738519239moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a>
<a class="m_-8356303351024368366m_-4894222028384492654m_-7852956865738519239moz-txt-link-freetext" href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listi<wbr>nfo/pw_forum</a></pre>
</blockquote>
</div></div></div>
<br>______________________________<wbr>_________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listi<wbr>nfo/pw_forum</a><br></blockquote></div><br></div>
</div></div></blockquote></div><br></div>
</div></div></blockquote></div><br></div>