<div>Dear friend,</div>
<div> </div>
<div>see these two parameters, nstep and electron_maxstep, for detail.</div>
<div> </div>
<div>as far as I know, the default value many suitable for most of situations. for specific purpose you can define it following the manual</div>
<div> </div>
<div>hope helps</div>
<div> </div>
<div>vega<br><br></div>
<div class="gmail_quote">On Wed, Mar 4, 2009 at 9:25 PM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:paulatto@sissa.it">paulatto@sissa.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div class="im">On Wed, 04 Mar 2009 14:20:21 +0100, 潘登 <<a href="mailto:panda.deng.pan@gmail.com">panda.deng.pan@gmail.com</a>> wrote:<br>> For a special scf run, and if I just want to run a few iteraion e.g<br>
> a give number like 10.How can I use the proper parameter to define it.<br><br><br></div>dear Deng Pan,<br>there are two different parameters, one is for electronic iterations, the other for ionic iterations. They are both in the documentation (electron_maxstep and nstep).<br>
<br>cheers<br><br><br><br><br>--<br>Lorenzo Paulatto<br>SISSA & DEMOCRITOS (Trieste)<br>phone: +39 040 3787 511<br>skype: paulatz<br>www: <a href="http://people.sissa.it/~paulatto/" target="_blank">http://people.sissa.it/~paulatto/</a><br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>==================================================================================<br>Vega Lew ( weijia liu)<br>PH.D Candidate in Chemical Engineering<br>State Key Laboratory of Materials-oriented Chemical Engineering<br>
College of Chemistry and Chemical Engineering<br>Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br>******************************************************************************************************************<br>
Email: <a href="mailto:vegalew@gmail.com">vegalew@gmail.com</a><br>Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China <br>****************************************************************************************************************** <br>