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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>
<br>
<div class="moz-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>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine cdiaghg (261):<br>
problems computing cholesky<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<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>
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Sincerely,<br>
<br>
</div>
B S Bhushan,<br>
</div>
Ph.D scholar,<br>
</div>
ABV-IIITM Gwalior, India.<br>
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<br>
<pre class="moz-signature" cols="72">--
Lorenzo Paulatto - Paris</pre>
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