Pavan, If I'm not mistaken there was a bug in the extrapolation of the DM in siesta 3.0-b - sometimes it would lead to such problems. However, I think this bug has been fixed in the latest release candidates. If you don't wish to change the version of Siesta, then you should disable the DM extrapolation.
Marcos On Thu, Sep 30, 2010 at 5:41 PM, Pavan K. Pillalamarri < [email protected]> wrote: > Hi All, > > I am trying to perform calculations on ZnO nanowires. > I have no problems with the smaller wires but the larger wires have SCF > convergence issues. For larger wires (192 atom) I get too large free energy > and dDmax values and SCF does not converge. I varied the DM.NumberPulay > from 3-8 and the mixing weight from to about 0.01 and below but it did not > help. I am attaching my output files. Would be glad if anyone could help. > > Thanks, > > Pavan. > > > > <div id="RTEContent"><div>Graduate Teaching Assistant</div> > <div>249,Physical Sciences,<br>Oklahoma State University<br></div> > <div>Stillwater,OK,USA-74075<br>Phone:4057445804<br></div> <div> </div> > <div>-----------------------------------------------------------</div> > <div><br/> Help Ever Hurt Never</div> <div>Service to Humanity is Service to > God</div> <div></div> > <div>-----------------------------------------------------------</div></div> >
