Dear Lorenzo paulatto I did not understand what you said but i am using ecutrho=10*ecutwfc. <br><br><div class="gmail_quote">On Wed, Sep 30, 2009 at 9:30 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;">In data 30 settembre 2009 alle ore 17:48:41, udayagiri sai babu<br>
<<a href="mailto:udayagiri3@gmail.com">udayagiri3@gmail.com</a>> ha scritto:<br>
<div class="im"><br>
> Dear all<br>
> I did convergence tests for chromium. The ecut value i obtained for<br>
> energy converged to 1mRyd is 60Ryd! which i believe is very high for an<br>
> Ultra Soft PP can somebody tell me if i am doing something wrong. Given<br>
> below are my<br>
> sample input file and ecut vs total energy.<br>
<br>
</div>Dear Udayagiri,<br>
what about the cutoff for charge density?<br>
One good procedure to find a nicely converged cutoff is to increase<br>
ecutwfc until it converges than set ecutrho to 4*ecutwfc and reduce<br>
ecutwfc keeping ecutrho fixed.<br>
<br>
Maybe you can fix ecutrho to 240 and see how low you can go with ecutwfc<br>
<br>
best regards<br>
<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>
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</blockquote></div><br><br clear="all"><br>-- <br>U.Saibabu<br>PhD student,<br>Deformation mechanisms modeling group,<br>Materials engineering department,<br>IISc Bangalore,<br>India.<br><br>