Dear Shruba,<br><br>you can try " grep "!"  pwout", then you can get energy of each iteration.<br><br>Regards,<br><br>H.P<br><br><div><span class="gmail_quote">On 6/1/07, <b class="gmail_sendername"><a href="mailto:shruba@gmail.com">
shruba@gmail.com</a></b> <<a href="mailto:shruba@gmail.com">shruba@gmail.com</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div>Hi all,</div>
<div>           I need some help regarding reading output file (I used vc-relax including ensemble DFT- [i am using that for geometry optimization not md calculation] option implemented in cp code in espresso-3.2).</div>


<div>  Is there any keyword or option by which I can read the energy of each iteration in order to check the convergence.</div>
<div>       Thanks in advance.</div>
<div>                                     shruba gangopadhyay</div>
<div>                                     Graduate Student</div>
<div>                                     Department of Chemistry</div>
<div>                                    Nanoscience Technology center</div>
<div>                                    University of Central Florida</div>
<div>                                    Orlando, Fl-32826</div><span class="sg"><br>-- <br>'friendship doubles joys and reduces sorrows by half' (Francis Bacon). 
</span></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>