Dear Lorenzo !<div> Can you give me a direction for my question about MnSe. I am really struck in it...<br><br><div class="gmail_quote">On Fri, Jan 21, 2011 at 12:40 PM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">In data 20 gennaio 2011 alle ore 19:37:16, jia chen<br>
<<a href="mailto:jiachen@princeton.edu">jiachen@princeton.edu</a>> ha scritto:<br>
<div class="im">> I also have a question about vc-relax. How do you know if your cutoff is<br>
> large enough to overcome Pulay stress, or you can do something else to<br>
> get<br>
> rid of it in you calculations. Thanks.<br>
<br>
</div>The vc-relax algorithm keeps number of plane waves constant (i.e. it<br>
changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress.<br>
<br>
best regards<br>
<br>
<br>
--<br>
Lorenzo Paulatto<br>
post-doc @ IMPMC/UPMC - Université Paris 6<br>
phone: +33 (0)1 44 27 74 89<br>
www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a><br>
<br>
previously (take note of the change!):<br>
phd student @ SISSA & DEMOCRITOS (Trieste)<br>
phone: +39 040 3787 511<br>
www: <a href="http://people.sissa.it/~paulatto/" target="_blank">http://people.sissa.it/~paulatto/</a><br>
<div><div></div><div class="h5">_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
</div></div></blockquote></div><br><br clear="all"><br>-- <br>Regards,<br>MOHNISH,<br>-----------------------------------------------------------------<br>Mohnish Pandey<br>Y6927262,5th Year dual degree student,<br>Department of Chemical Engineering,<br>
IIT KANPUR, UP, INDIA<br>-----------------------------------------------------------------<br>
</div>