<br><br><div class="gmail_quote">On Wed, Sep 7, 2011 at 7:12 PM, Xijun Wang <span dir="ltr"><<a href="mailto:xijunw@gmail.com">xijunw@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<br>
<br>
PS: I highly suggest you start from small K_POINTS, 4*4*4 is too<br>
large, so you need quite a lot of memories. It may crash if memory<br>
could not be allocated to the calculation. What's your hardware<br>
configuration (Linux desktop or cluster? How much memory available? )<br>
<br></blockquote><div>The work is being done on a pair of sun x2270 calculation nodes, eight physical cores per node with hyperthreading, and 8 GB of memory per node , running CentOS. <br><br><br> </div><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
Xijun<br>
<div class="im"><br>
<br>
On Wed, Sep 7, 2011 at 7:57 AM, Winfred Mulwa <<a href="mailto:mulwawinfred@gmail.com">mulwawinfred@gmail.com</a>> wrote:<br>
</div><div><div></div><div class="h5">> Dear all,<br>
><br>
> I have tried doing a vc-relax on the attached TiO2 rutile supercell,<br>
> but the calculations stop after a few seconds without<br>
> giving any error. What might be the problem?<br>
><br>
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Department of Chemistry and Biochemistry, Concordia University<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>M. O. ATAMBO<br><a href="mailto:mikeat4999@gmail.com" target="_blank">mikeat4999@gmail.com</a><br>student, computational material science group<br>Chepkoilel university college.<br>
Department of Physics<br><br>