<DIV>hi, thank you for the explanations.</DIV>
<DIV> i read some book and found that the diamagnetism is a normal, universal characteristic of the material, it is covered by other magnetism in non-diamagnetic materials.</DIV>
<DIV> and some other told me that: paramagnetism is random orientation of spins throughout the material,<BR> Diamagnetism is local magnetic moment (no spins).So non spin-magnetisation calculation is indeed the closest thing to diamagnetism simulation.</DIV>
<DIV>Duy Le said Diamagnetic materials are either AFM or FM, but there are diamagnetic materials, like Cu, Ag.</DIV>
<DIV>so, could I comprehend like this: </DIV>
<DIV> when do a calculation for AFM and FM materials, just do as Duy Le, Hui Wang and Paolo Giannozzi said.</DIV>
<DIV> when do a calculation for DM materials or (paramagnetism)PM materials, just turn the spin polarized off?</DIV>
<DIV> </DIV>
<H1> </H1>
<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，"Duy Le" <<A href="mailto:ttduyle@gmail.com">ttduyle@gmail.com</A>> 写道：<BR>
<BLOCKQUOTE id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Oh, I see what you meant now. Diamagnetic materials are either AF or FM. Just do spin polarized calculation with starting_magnetization. I don't see any different between diamagnetic VS. AF/FM unless you have them in external magnetic file.<BR><BR>
<DIV class="gmail_quote">2009/10/1 xirainbow <SPAN dir="ltr"><<A href="mailto:nkxirainbow@gmail.com">nkxirainbow@gmail.com</A>></SPAN><BR>
<BLOCKQUOTE class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Dear Chen:
<DIV>You can use "<SPAN style="FONT-SIZE: 14px; COLOR: rgb(255,0,0); LINE-HEIGHT: 21px; FONT-FAMILY: 'Courier New'"> nspin = 2 , starting_magnetization(1) = 1.0,<SPAN style="FONT-SIZE: small; COLOR: rgb(0,0,0); LINE-HEIGHT: normal; FONT-FAMILY: arial"><SPAN style="FONT-SIZE: 14px; COLOR: rgb(255,0,0); LINE-HEIGHT: 21px; FONT-FAMILY: 'Courier New'">starting_magnetization(2) = -1.0,</SPAN>".</SPAN></SPAN></DIV>
<DIV>Then PWscf will change <SPAN style="FONT-SIZE: 14px; COLOR: rgb(255,0,0); LINE-HEIGHT: 21px; FONT-FAMILY: 'Courier New'">magnetization<SPAN style="FONT-SIZE: small; COLOR: rgb(0,0,0); LINE-HEIGHT: normal; FONT-FAMILY: arial"> during scf or relaxation calculation.</SPAN></SPAN></DIV>
<DIV>If the start state is <SPAN style="FONT-SIZE: 13px; FONT-FAMILY: arial, sans-serif; BORDER-COLLAPSE: collapse"> <SPAN style="FONT-SIZE: 13px; FONT-FAMILY: 'Courier New'; BORDER-COLLAPSE: collapse">antiferromagnetic state(zero initial magnetization), the scf result would be <SPAN style="FONT-FAMILY: arial, sans-serif"> <SPAN style="FONT-FAMILY: 'Courier New'">zero magnetization(antiferromagnetic or paramagnetic<SPAN style="COLOR: rgb(128,128,128); LINE-HEIGHT: 18px; BORDER-COLLAPSE: separate"><SPAN style="COLOR: rgb(0,0,0); LINE-HEIGHT: normal; FONT-FAMILY: 'Courier New'; BORDER-COLLAPSE: collapse">).</SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></DIV>
<DIV><BR>
<DIV class="gmail_quote">2009/10/2 duchl06 <SPAN dir="ltr"><<A href="mailto:duchl06@163.com" target="_blank">duchl06@163.com</A>></SPAN><BR>
<BLOCKQUOTE class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<DIV>
<DIV></DIV>
<DIV class="h5">
<DIV>thanks every one's reply!</DIV>
<DIV>hi, Hui Wang<BR>the example you supplied is a calculation for a <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>
<DIV>
<P><SPAN style="FONT-SIZE: 13px; FONT-FAMILY: 'Courier New'; BORDER-COLLAPSE: collapse"></SPAN> </P>
<P><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></DIV>在2009-10-02，xirainbow <<A href="mailto:nkxirainbow@gmail.com" target="_blank">nkxirainbow@gmail.com</A>> 写道：
<DIV>
<DIV></DIV>
<DIV><BR>
<BLOCKQUOTE style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Dear Chen：<BR><BR>
<DIV><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 style="FONT-SIZE: 13px; FONT-FAMILY: 'Courier New'; BORDER-COLLAPSE: collapse">antiferromagnetic calculation.</SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: 13px"></SPAN><FONT face="'Courier New'"><SPAN style="BORDER-COLLAPSE: collapse"><SPAN style="FONT-SIZE: 14px; LINE-HEIGHT: 21px; BORDER-COLLAPSE: separate">Remember: <FONT color="#cc0000">different "</FONT></SPAN><SPAN style="FONT-SIZE: 14px; LINE-HEIGHT: 21px; BORDER-COLLAPSE: separate"><FONT color="#cc0000">starting_magnetization" atoms are treated as totally different atoms.</FONT></SPAN><BR></SPAN></FONT>
<DIV><FONT face="'Courier New'"><SPAN style="BORDER-COLLAPSE: collapse"><BR></SPAN></FONT></DIV>
<DIV><FONT face="'Courier New'"><SPAN style="BORDER-COLLAPSE: collapse"><SPAN style="FONT-SIZE: 14px; COLOR: rgb(42,42,42); LINE-HEIGHT: 25px; BORDER-COLLAPSE: separate">
<DIV><FONT style="LINE-HEIGHT: 21px"><FONT color="#000000">Input file:<A href="http://graphene.rx.in/" target="_blank">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 face="'Courier New'"><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"></SPAN></DIV></DIV>
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<DIV class="im"><BR>-- <BR>____________________________________<BR>Hui Wang<BR>School of physics, Nankai University, Tianjin, China<BR></DIV></DIV><BR>_______________________________________________<BR>Pw_forum mailing list<BR><A href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</A><BR><A href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</A><BR><BR></BLOCKQUOTE></DIV><BR><BR clear="all"><BR>-- <BR>--------------------------------------------------<BR>Duy Le<BR>PhD Student<BR>Department of Physics<BR>University of Central Florida.<BR></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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