Marcos,
I changed versions and its now working fine.
Thnaks,
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>
--- On Thu, 9/30/10, Marcos Veríssimo Alves <marcos.verissimo.al...@gmail.com>
wrote:
From: Marcos Veríssimo Alves <marcos.verissimo.al...@gmail.com>
Subject: Re: [SIESTA-L] Convergence for large nanowires
To: siesta-l@uam.es
Date: Thursday, September 30, 2010, 11:08 AM
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
<topavanku...@yahoo.co.in> 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>
