<div dir="ltr">Sir,<div>Please tell me a way i can rectify the problem. Because I have to give van der waals correction so where I can make changes to rectify this "too many r-vectors" error.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Sep 29, 2016 at 1:09 AM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@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">The problem is likely due to the DFT+D2 Grimme correction. The computer time is large because you are using a large supercell and a high cutoff.<br></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Sep 27, 2016 at 9:40 AM, Himani Mishra <span dir="ltr"><<a href="mailto:himani@iiita.ac.in" target="_blank">himani@iiita.ac.in</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"><div><div><div><div><div>I have attached my input file below.<br></div>I
have a computational strength of 40 core processor with 64 GB RAM in
master and 128 GB RAM in slave. Still the simulation took around a week
and atlast produced error. Suggest something to increase the relaxation
speed too.<br><br></div>Thanks,<br><br></div>Regards,<br></div>Himani Mishra<br></div>RSE2016002 <br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Sep 27, 2016 at 1:08 PM, Himani Mishra <span dir="ltr"><<a href="mailto:himani@iiita.ac.in" target="_blank">himani@iiita.ac.in</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"><div><div><div><div><div>I have attached my input and output file below.<br></div>I have a computational strength of 40 core processor with 64 GB RAM in master and 128 GB RAM in slave. Still the simulation took around a week and atlast produced error. Suggest something to increase the relaxation speed too.<br><br></div>Thanks,<br><br></div>Regards,<br></div>Himani Mishra<br></div>RSE2016002 <br></div><div><div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Sep 27, 2016 at 12:10 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@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"><div>You should provide some information (notably, input data and number of processors) on the exact conditions under which this happens<br><br></div>Paolo</div><div class="gmail_extra"><br><div class="gmail_quote"><div><div>On Tue, Sep 27, 2016 at 6:34 AM, Himani Mishra <span dir="ltr"><<a href="mailto:himani@iiita.ac.in" target="_blank">himani@iiita.ac.in</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><div dir="ltr"><div><div><div><div>Dear Sir,<br></div>I was trying to perform a vc-relaxation simulation but I am getting this error. Can you please tell me why this error is coming and how to rectify it.<br><br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br> Error in routine rgen (4260):<br> too many r-vectors<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br></div>Thanks in advance,<br></div>Himani Mishra<br></div>RSE2016002<br></div>
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