<div dir="ltr">Thanks for clarification .<br><br>Regards<br>H.P<br><br><div class="gmail_quote">On Wed, Oct 15, 2008 at 4:24 PM, Eyvaz Isaev <span dir="ltr"><<a href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</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;">Hi,<br>
<div class="Ih2E3d"><br>
--- On Wed, 10/15/08, lan haiping <<a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>> wrote:<br>
<br>
> > 2. You use UltraSoft pseudopotentials, so ecutwfc<br>
> should be around 10-12<br>
> > times of ecutrho.<br>
><br>
</div><div class="Ih2E3d">> I think you mistook ecutwfc and ecutrho .<br>
> In US scheme, ecutrho should be four times of ecutwfc<br>
> by default in QE.<br>
><br>
<br>
</div>Yes, you are right, I have mixed up (overlooked) ecutwfc and ecutrho, but for US PsPs usually ecutrho is 10-12 times of ecutwfc. What you mean is for norm-conserving PsPs.<br>
<div class="Ih2E3d"><br>
Bests,<br>
Eyvaz.<br>
<br>
> -------------------------------------------------------------------<br>
> > Prof. Eyvaz Isaev,<br>
> > Theoretical Physics Department, Moscow State Institute<br>
> of Steel & Alloys,<br>
> > Russia,<br>
> > Department of Physics, Chemistry, and Biology (IFM),<br>
> Linkoping University,<br>
> > Sweden<br>
> > Condensed Matter Theory Group, Uppsala University,<br>
> Sweden<br>
> > <a href="mailto:Eyvaz.Isaev@fysik.uu.se">Eyvaz.Isaev@fysik.uu.se</a>, <a href="mailto:isaev@ifm.liu.se">isaev@ifm.liu.se</a>,<br>
> <a href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a><br>
> ><br>
<br>
<br>
<br>
<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Hai-Ping Lan <br>Department of Electronics ,<br>Peking University , Bejing, 100871<br><a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a><br>
</div>