<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META content="text/html; charset=iso-8859-1" http-equiv=Content-Type>
<STYLE>.hmmessage P {
PADDING-BOTTOM: 0px; MARGIN: 0px; PADDING-LEFT: 0px; PADDING-RIGHT: 0px; PADDING-TOP: 0px
}
BODY.hmmessage {
FONT-FAMILY: Tahoma; FONT-SIZE: 10pt
}
</STYLE>
<META name=GENERATOR content="MSHTML 8.00.6001.19154"></HEAD>
<BODY class=hmmessage bgColor=#ffffff>
<DIV><FONT face=Arial>I just can't understand why you need to do vc-relax to an
single atom system.</FONT></DIV>
<DIV><FONT face=Arial>Usually, you need to put the atom in a big enough
supercell, do you think</FONT></DIV>
<DIV><FONT face=Arial>there are any geometric parameters need to be optimized in
such a case? </FONT></DIV>
<DIV><FONT face=Arial></FONT> </DIV>
<DIV><FONT face=Arial>What you need </FONT><FONT face=Arial>to do is to
determine how big the supercell should be.</FONT></DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV><FONT face=Arial>dr. zhou huiqun</FONT></DIV>
<DIV><FONT face=Arial>@earth sciences, nanjing university,
china</FONT> </DIV>
<DIV><FONT face=Arial></FONT> </DIV>
<BLOCKQUOTE
style="BORDER-LEFT: #000000 2px solid; PADDING-LEFT: 5px; PADDING-RIGHT: 0px; MARGIN-LEFT: 5px; MARGIN-RIGHT: 0px">
<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV
style="FONT: 10pt arial; BACKGROUND: #e4e4e4; font-color: black"><B>From:</B>
<A title=ali.allam2@hotmail.com href="mailto:ali.allam2@hotmail.com">Ali
ALLAM</A> </DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A title=pw_forum@pwscf.org
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</A> ; <A
title=giannozz@democritos.it
href="mailto:giannozz@democritos.it">giannozz@democritos.it</A> </DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Wednesday, November 23, 2011 4:06
PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [Pw_forum] vc-relax for a
Magnetic atom</DIV>
<DIV><BR></DIV>
<DIV dir=ltr>
<DIV dir=ltr><BR><BR>Dear All<BR> <BR>I want to calculate the vc-relax
for a magnetic atom, like the manganese Mn.<BR> <BR>I try to do it, but
always , i obtain errors and the calculation is not good at
all.<BR> <BR>So what should i add in my input to obtain a better
calculation for Mn.<BR> <BR>Can anybody send for me to <A
href="mailto:ali.allam2@hotmail.com">ali.allam2@hotmail.com</A> an example for
the vc-relax for a magnetic atom.<BR> <BR>Thanks
<BR> <BR>Ali<BR></DIV></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>