Thank you <span style="color:rgb(0, 0, 0)"></span><span style="color:rgb(0, 0, 0)">Lorenzo, good side note!</span><br><br><div class="gmail_quote">On Fri, Jul 22, 2011 at 12:51 PM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:Lorenzo.Paulatto@impmc.upmc.fr" target="_blank">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"><div>On Fri, 22 Jul 2011 09:54:11 +0200, Seyed Mojtaba Rezaei Sani<br>
<<a href="mailto:s.m.rezaeisani@gmail.com" target="_blank">s.m.rezaeisani@gmail.com</a>> wrote:<br>
> from phq_readin : error # 1<br>
> Wrong niter_ph<br>
<br>
</div>Dear Seyed,<br>
for some reason I don't know the maximum number of iteration of the ph<br>
solver is set to 100, to "fix" this just open PH/phcom.f90 and change<br>
INTEGER, PARAMETER :: maxter = 100<br>
to something larger (at least 300 in your case). ***Then recompile the<br>
code***.<br>
<br>
As a side note, if your system is not converging maybe you have made some<br>
mistake in the input, i.e. not using smearing where you should or the<br>
structure is badly optimized.<br>
<br>
best regards<br>
<br>
<br>
<br>
--<br>
<font color="#888888">Lorenzo Paulatto IdR @ IMPMC/CNRS & Université Paris 6<br>
phone: <a href="tel:%2B33%20%280%291%2044275%20084" value="+33144275084" target="_blank">+33 (0)1 44275 084</a> / skype: paulatz<br>
www: <a href="http://www-int.impmc.upmc.fr/%7Epaulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a><br>
mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05<br>
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</font></blockquote></div><br><br clear="all"><br>-- <br><span style="color:rgb(102, 102, 102)"><span></span><span></span><a></a>==========================================</span><br style="color:rgb(102, 102, 102)"><div>
<font color="#888888">
<span style="color:rgb(102, 102, 102)">Seyed Mojtaba Rezaei Sani</span><br style="color:rgb(102, 102, 102)"><span style="color:rgb(102, 102, 102)">Computational Condensed Matter Research Lab</span><br style="color:rgb(102, 102, 102)">
<span style="color:rgb(102, 102, 102)">Physics
Department, Isfahan University of Technology</span><br style="color:rgb(102, 102, 102)"><span style="color:rgb(102, 102, 102)">84156-83111 Isfahan,
Iran</span><br style="color:rgb(102, 102, 102)"><span style="color:rgb(102, 102, 102)">Tel lab: <a href="tel:%2B98%20311%20391%203731" value="+983113913731" target="_blank">+98 311 391 3731</a> <br>Group page: <a href="http://cmsgroup.iut.ac.ir/" target="_blank">http://cmsgroup.iut.ac.ir/</a><br>
<a href="mailto:s.rezaeisani@ph.iut.ac.ir" target="_blank">s.rezaeisani@ph.iut.ac.ir</a><br style="color:rgb(102, 102, 102)">
</span><span style="background-color:rgb(255, 255, 255);color:rgb(102, 102, 102)">===========================================</span><br></font></div><br>