sorry, I am wrong;)<br><br><div class="gmail_quote">On Wed, Sep 2, 2009 at 8:28 PM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:paulatto@sissa.it">paulatto@sissa.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">

In data 02 settembre 2009 alle ore 14:25:43, xirainbow<br>
<<a href="mailto:nkxirainbow@gmail.com">nkxirainbow@gmail.com</a>> ha scritto:<br>
<div class="im">> You choose bfgs parameter to do cell_dofree.<br>
> However, cell_dofree is not applied to  "bfgs"<br>
> You can find the following content easily in pwscf_forum<br>
<br>
</div>He is actually using damped Parrinello-Rahman dynamics for the cell, hence<br>
there is no problem with cell_dofree.<br>
<div class="im"><br>
regards<br>
<br>
--<br>
Lorenzo Paulatto<br>
SISSA  &  DEMOCRITOS (Trieste)<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>____________________________________<br>Hui Wang<br>School of physics, Nankai University, Tianjin, China<br>