Dear SIr,<br><br> I have tried both the option as suggested by you by changing degauss or smearing but the problem is same. is the problem is because of the spinel structure as it has two types of Co i.e Co2+ and Co3+ but we are treating them same. We have given ntyp=2 in & system . so is the same error is due to that fact ???? please help<br>
<br><br> Dev Sharma,<br>JRF, University of Delhi, India<br><br><br><div class="gmail_quote">On Tue, Jul 14, 2009 at 12:36 PM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:paulatto@sissa.it">paulatto@sissa.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div class="im"><br>
On Tue, July 14, 2009 08:29, dev sharma wrote:<br>
> occupations='smearing', smearing =<br>
> "methfessel-paxton",degauss=0.05,<br>
<br>
</div>Dear Dev,<br>
your value of degauss is quite high, and (if I remember correctly) the M-P<br>
recipe for the smearing can produce some small negative occupancies, which<br>
the diagonalizing algorithm does not like. Try to reduce the smearing<br>
(which is in Ry units!), or use gaussian smearing; I would suggest the<br>
first solution, as it is more likely to produce meaningful results.<br>
<br>
cheers<br>
<br>
P.S. please provide your full affiliation when writing to this mailing list<br>
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<br>
<br>
--<br>
Lorenzo Paulatto<br>
SISSA & DEMOCRITOS (Trieste)<br>
phone: +39 040 3787 511<br>
skype: paulatz<br>
www: <a href="http://people.sissa.it/%7Epaulatto/" target="_blank">http://people.sissa.it/~paulatto/</a><br>
<br>
<br>
<br>
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