<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt">Dear Wenmei,<br>
<br>
Yes, of course, if you have a magnetic system, you should carry out
spin-polarized calculations. But, as magnetic calculations are twice
expensive, you can first try relax nonmagnetic system and then turn on
magnetism using basis vectors and atomic positions you obtained.<br><div> <br>
Bests,<br>
Eyvaz.<br>
<br></div>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Condensed Matter Theory Group, Uppsala University, Sweden <br>Eyvaz.Isaev@fysik.uu.se, isaev@ifm.liu.se, eyvaz_isaev@yahoo.com<div><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;">----- Original Message ----<br>From: 明文美 <iphyboy@hotmail.com><br>To: pw_forum@pwscf.org<br>Sent: Saturday, August 2, 2008 7:03:25 PM<br>Subject: [Pw_forum] spin-polarized calculation in optimizing lattice<br><br>
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Dear all:<br>
<br>
I have a very step-in question: when optimizing the lattice,should the magnetism calculation be included ? or just the none spin-polarized calculation is OK ? I think that for a solid possessing magnetism the magnetism calculation should be used to obtain the relaxed lattice in optimizing lattice. am I right?<br>
<br>
Any suggestion is greatly appreciated .<br>
Thanks very much !<br>
<br>
Wenmei Ming <br><br><hr>使用新一代 Windows Live Messenger 轻松交流和共享！ <a rel="nofollow" target="_blank" href="http://im.live.cn/">立刻下载！</a></div></div></div><br>
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