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<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>
<br>
<div class="moz-cite-prefix">On 23/10/17 15:08, B S Bhushan wrote:<br>
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<blockquote type="cite"
cite="mid:CAK60_SZ9ZJdYb456iTwDKRML0BVfAu8OKwUfyUgUSR+d+uT5pQ@mail.gmail.com">
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<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>
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<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"
moz-do-not-send="true">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">
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<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>
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<div class="h5"> <br>
<div class="m_7157943438524473360moz-cite-prefix">On
21/10/17 18:52, B S Bhushan wrote:<br>
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<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>
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Lorenzo Paulatto - Paris</pre>
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