<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META http-equiv=Content-Type content="text/html; charset=iso-8859-1">
<META content="MSHTML 6.00.2900.3199" name=GENERATOR>
<STYLE></STYLE>
</HEAD>
<BODY bgColor=#ffffff>
<DIV><FONT face=Arial size=2>Yuehua,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>You should continue (restart) the
relaxation with increased nstep.</FONT></DIV>
<DIV><FONT face=Arial size=2>Basically, you can set nsetup to a bigger value,
say, 100-200 as</FONT></DIV>
<DIV><FONT face=Arial size=2>it has no harm because relaxation will stop as soon
as convergence</FONT></DIV>
<DIV><FONT face=Arial size=2>is reached. In my case, I always set nstep to 200
for my complex</FONT></DIV>
<DIV><FONT face=Arial size=2>structrue.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Huiqun Zhou</FONT></DIV>
<DIV><FONT face=Arial size=2>@Earth Sciences, Nanjing University</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<BLOCKQUOTE
style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">
<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV
style="BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: black"><B>From:</B>
<A title=njuxuyuehua@gmail.com href="mailto:njuxuyuehua@gmail.com">xu
yuehua</A> </DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A title=pw_forum@pwscf.org
href="mailto:pw_forum@pwscf.org">PWSCF Forum</A> </DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Friday, November 30, 2007 7:36
PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [Pw_forum] how to continue my
relax job</DIV>
<DIV><BR></DIV>
<DIV>hi everyone here :</DIV>
<DIV>i have another question about how to continue my relax job.for i set the
<BR clear=all>nstep is 50, too small ,and can not acheive convergence,and
i want <FONT style="BACKGROUND-COLOR: #ffff00"> to</FONT> continue
by adding the nstep,how to do with it ? </DIV>
<DIV>is it to add the restart option in input file?</DIV>
<DIV>in general ,how many step i should to add?</DIV>
<DIV>i wish your help </DIV>
<DIV>thank you ! <BR>-- <BR>Xu Yuehua<BR>physics Department of Nanjing
university<BR>China </DIV>
<P>
<HR>
<P></P>_______________________________________________<BR>Pw_forum mailing
list<BR>Pw_forum@pwscf.org<BR>http://www.democritos.it/mailman/listinfo/pw_forum<BR></BLOCKQUOTE></BODY></HTML>