<DIV>thanks every one's reply!</DIV>
<DIV>hi, Hui Wang<BR>the example you supplied is a calculation for a <SPAN class="Apple-style-span" style="FONT-SIZE: 13px; FONT-FAMILY: 'Courier New'; BORDER-COLLAPSE: collapse">antiferromagnetic material, i mean how to set the start magnetic moment for the diamagnetic material, </SPAN></DIV>
<P><SPAN class="Apple-style-span" style="FONT-SIZE: 13px; FONT-FAMILY: 'Courier New'; BORDER-COLLAPSE: collapse"></SPAN> </P>
<P><SPAN class="Apple-style-span" style="FONT-SIZE: 13px; FONT-FAMILY: 'Courier New'; BORDER-COLLAPSE: collapse">best regards!</SPAN></P>
<DIV><BR>
<DIV><SPAN style="FONT-SIZE: 10pt; COLOR: black; FONT-FAMILY: 'Courier New'">graduate student: chen</SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: 10pt; COLOR: black; FONT-FAMILY: 'Courier New'">xiaguanying university</SPAN><BR></DIV></DIV>
<DIV></DIV><BR>在2009-10-02，xirainbow <<A href="mailto:nkxirainbow@gmail.com">nkxirainbow@gmail.com</A>> 写道：<BR>
<BLOCKQUOTE id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Dear Chen：<BR><BR>
<DIV><SPAN class="Apple-style-span" style="FONT-SIZE: 13px; FONT-FAMILY: 'Courier New'">> but i really donot know how to set up a cell for the diamagnetic material, and how to set >the start magnetic moment?<BR></SPAN>
<DIV><BR></DIV>
<DIV><BR></DIV>
<DIV>Hear is an example about graphene ribbon <SPAN class="Apple-style-span" style="FONT-SIZE: 13px; FONT-FAMILY: 'Courier New'; BORDER-COLLAPSE: collapse">antiferromagnetic calculation.</SPAN></DIV>
<DIV><SPAN class="Apple-style-span" style="FONT-SIZE: 13px"></SPAN><FONT class="Apple-style-span" face="'Courier New'"><SPAN class="Apple-style-span" style="BORDER-COLLAPSE: collapse"><SPAN class="Apple-style-span" style="FONT-SIZE: 14px; LINE-HEIGHT: 21px; FONT-FAMILY: 宋体; BORDER-COLLAPSE: separate">Remember: <FONT class="Apple-style-span" color="#cc0000">different "</FONT></SPAN><SPAN class="Apple-style-span" style="FONT-SIZE: 14px; LINE-HEIGHT: 21px; FONT-FAMILY: 宋体; BORDER-COLLAPSE: separate"><FONT class="Apple-style-span" color="#cc0000">starting_magnetization" atoms are treated as totally different atoms.</FONT></SPAN><BR></SPAN></FONT>
<DIV><FONT class="Apple-style-span" face="'Courier New'"><SPAN class="Apple-style-span" style="BORDER-COLLAPSE: collapse"><BR></SPAN></FONT></DIV>
<DIV><FONT class="Apple-style-span" face="'Courier New'"><SPAN class="Apple-style-span" style="BORDER-COLLAPSE: collapse"><SPAN class="Apple-style-span" style="FONT-SIZE: 14px; COLOR: rgb(42,42,42); LINE-HEIGHT: 25px; FONT-FAMILY: 宋体; BORDER-COLLAPSE: separate">
<DIV><FONT style="LINE-HEIGHT: 21px"><FONT class="Apple-style-span" color="#000000">Input file:<A href="http://graphene.rx.in/">graphene.rx.in</A></FONT></FONT></DIV>
<DIV>&CONTROL<BR> calculation = 'relax' ,<BR> ..................<BR> /<BR> &SYSTEM<BR> ibrav = 8,<BR> celldm(1) = 4.67689278,<BR> celldm(2) = 8.623989813,<BR> celldm(3) = 4.048794087,<BR> ....................</DIV>
<DIV> nat = 12,</DIV>
<DIV> ntyp = 2,<BR><FONT style="LINE-HEIGHT: 21px" color="#ff0000"> nspin = 2 ,<BR> starting_magnetization(1) = 1.0,<BR> starting_magnetization(2) = -1.0,<BR></FONT> /<BR> &ELECTRONS<BR> ...................</DIV>
<DIV> /<BR> &IONS<BR> ....................</DIV>
<DIV> /<BR>ATOMIC_SPECIES<BR> C1 12.00000 C.pbe-rrkjus.UPF<BR> C2 12.00000 C.pbe-rrkjus.UPF<BR>ATOMIC_POSITIONS crystal<BR> C1 0.000000000 0.236465542 0.000000000 <BR> C2 0.500000000 0.265456486 0.000000000 <BR> C1 0.500000000 0.334092417 0.000000000 <BR> C2 0.000000000 0.366772814 0.000000000 <BR> C1 0.000000000 0.433673757 0.000000000 <BR> C2 0.500000000 0.466640035 0.000000000 <BR> C1 0.500000000 0.533360168 0.000000000 <BR> C2 0.000000000 0.566326232 0.000000000 <BR> C1 0.000000000 0.633227130 0.000000000 <BR> C2 0.500000000 0.665907475 0.000000000 <BR> C1 0.500000000 0.734543349 0.000000000 <BR> C2 0.000000000 0.763534596 0.000000000 <BR>K_POINTS automatic<BR> 13 1 1 0 0 0</DIV></SPAN></SPAN></FONT></DIV>
<DIV><FONT class="Apple-style-span" face="'Courier New'"><SPAN class="Apple-style-span" style="BORDER-COLLAPSE: collapse"><BR></SPAN></FONT></DIV>
<DIV><BR>-- <BR>____________________________________<BR>Hui Wang<BR>School of physics, Nankai University, Tianjin, China<BR></DIV></DIV></DIV></BLOCKQUOTE><br><br><span title="neteasefooter"/><hr/>
<a href="http://news.163.com/madeinchina/index.html?from=mailfooter">"中国制造",讲述中国60年往事</a>
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