<div dir="ltr">Dear Paolo and Amitha.<div><br></div><div>I am using v.5.0.2. And I removed "-npw" and I am still having the same problem. </div><div>And no, I didn't change the number of processors. </div><div>I think this is not a memory problem because BFGS Geometry Optimization went well without any problem. </div><div>The job crashes when starting the "final scf calculation at the relaxed structure". </div><div class="gmail_extra"><br></div><div class="gmail_extra"><div class="gmail_extra">I will really appreciate any help in this issue on this. </div><div class="gmail_extra"><br></div><div class="gmail_extra">Best wishes,</div><div class="gmail_extra"><br></div><div class="gmail_extra">Juliana Morbec</div><div><div dir="ltr"><div>-----<br></div>Juliana M. Morbec, Ph.D.<div>Postdoctoral Researcher</div><div>Institute for Molecular Engineering, The University of Chicago</div><div><br></div><div><br></div><div><div><br><br></div></div></div></div>
<br><div class="gmail_quote">On Tue, Oct 7, 2014 at 10:27 PM, amitharani <span dir="ltr"><<a href="mailto:amitharani@nal.res.in" target="_blank">amitharani@nal.res.in</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">Hi<br>
have u by any chance changed the number of processors? I too had this<br>
problem as I had changed the number of processors. Adding wf_collect=<br>
.true. in the input file under &control solved my problem.<br>
best wishes<br>
amitha<br>
<span class=""><br>
On 07.10.2014 20:38, Juliana Morbec wrote:<br>
> Dear All.<br>
><br>
> I am running vc-relax calculation for Ta3N5 with an extra charge<br>
> (tot_charge=-1). The calculation went well during the  BFGS Geometry<br>
> Optimization. However, in the "final scf calculation at the relaxed<br>
> structure" my job crashed with the error<br>
><br>
</span>> _ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%_<br>
> _     Error in routine read_rho_xml (1):_<br>
> _     dimensions do not match_<br>
> _ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%_<br>
<span class="im">><br>
> I was using 576 processors, with -npool 4 -npw 32 -ndiag 16. Does<br>
> anyone know which could be the problem in this case?<br>
><br>
> I will really appreciate any help in this issue on this.<br>
><br>
> Best wishes,<br>
><br>
> Juliana Morbec<br>
><br>
> -----<br>
> Juliana M. Morbec, Ph.D.<br>
> Postdoctoral Researcher<br>
> Institute for Molecular Engineering, The University of Chicago<br>
><br>
><br>
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