On Wed, Sep 7, 2011 at 7:12 PM, Xijun Wang <xijunw at gmail.com> wrote:
> > > PS: I highly suggest you start from small K_POINTS, 4*4*4 is too > large, so you need quite a lot of memories. It may crash if memory > could not be allocated to the calculation. What's your hardware > configuration (Linux desktop or cluster? How much memory available? ) > > 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. > Xijun > > > On Wed, Sep 7, 2011 at 7:57 AM, Winfred Mulwa <mulwawinfred at gmail.com> > wrote: > > Dear all, > > > > I have tried doing a vc-relax on the attached TiO2 rutile > supercell, > > but the calculations stop after a few seconds without > > giving any error. What might be the problem? > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > > -- > Department of Chemistry and Biochemistry, Concordia University > 7141 Sherbrooke Ouest, Montreal, QC H4B 1R6 > Tel: 514-848-2424-#5835 (Lab) TA office: SP175.23 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- M. O. ATAMBO mikeat4999 at gmail.com student, computational material science group Chepkoilel university college. Department of Physics -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110908/6690c0da/attachment.htm