Dear Chen：<br><br><div><span class="Apple-style-span" style="font-family: 'Courier New'; font-size: 13px; ">> 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-family: 'Courier New'; font-size: 13px; 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="border-collapse: separate; font-family: 宋体; font-size: 14px; line-height: 21px; ">Remember: <font class="Apple-style-span" color="#CC0000">different "</font></span><span class="Apple-style-span" style="border-collapse: separate; font-family: 宋体; font-size: 14px; line-height: 21px; "><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="border-collapse: separate; font-family: 宋体; font-size: 14px; color: rgb(42, 42, 42); line-height: 25px; "><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 color="#FF0000" style="line-height: 21px; "> 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>
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