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="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Dear Chen:<div>You can use "<span style="font-family:'Courier New';font-size:14px;color:rgb(255, 0, 0);line-height:21px"> nspin = 2 , starting_magnetization(1) = 1.0,<span style="color:rgb(0, 0, 0);font-family:arial;font-size:small;line-height:normal"><span style="font-family:'Courier New';font-size:14px;color:rgb(255, 0, 0);line-height:21px">starting_magnetization(2) = -1.0,</span>".</span></span></div>
<div>Then PWscf will change <span style="font-family:'Courier New';font-size:14px;color:rgb(255, 0, 0);line-height:21px">magnetization<span style="color:rgb(0, 0, 0);font-family:arial;font-size:small;line-height:normal"> during scf or relaxation calculation.</span></span></div>
<div>If the start state is <span style="font-family:arial, sans-serif;font-size:13px;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="border-collapse:separate;color:rgb(128, 128, 128);line-height:18px"><span style="color:rgb(0, 0, 0);font-family:'Courier New';line-height:normal;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="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<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><hr>
<a href="http://news.163.com/madeinchina/index.html?from=mailfooter" target="_blank">"中国制造",讲述中国60年往事</a>
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<br></div></blockquote></div><br><br clear="all"><div class="im"><br>-- <br>____________________________________<br>Hui Wang<br>School of physics, Nankai University, Tianjin, China<br>
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<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>