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<DIV>>After obtaining the optimum atomic position , for obtaining the
accurate MAE , which Kpoint mesh is suitable( high K >mesh or as
perviuos step(relaxation) common K mesh)?</DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>I think you should try different K mesh and see
whether the results convergenced. for example if 4x4x2 and 2x2x1 give the
similar results with 1%~2% errors (maybe 5%) you may use 2x2x1 for simpleness.
Also the k point mesh should compromise with the
hardware.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV>>And what is suitable for thereshold of energy?</DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>I think the default value is suitable for
many <FONT face=Arial size=2>purposes. see archive for more detail. Prof.Baroni
have lectured us many times for this.</FONT></FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>vega</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV></DIV>
<DIV><FONT face=Arial
size=2>=================================================================================<BR>Vega
Lew (weijia liu)<BR>PH.D Candidate in Chemical Engineering<BR>State Key
Laboratory of Materials-oriented Chemical Engineering<BR>College of Chemistry
and Chemical Engineering<BR>Nanjing University of Technology, 210009, Nanjing,
Jiangsu, China</FONT></DIV>
<DIV style="FONT: 10pt Tahoma">
<DIV><BR></DIV>
<DIV style="BACKGROUND: #f5f5f5">
<DIV style="font-color: black"><B>From:</B> <A title=kazempoor2000@yahoo.com
href="mailto:kazempoor2000@yahoo.com">ali kazempoor</A> </DIV>
<DIV><B>Sent:</B> Sunday, August 31, 2008 3:18 PM</DIV>
<DIV><B>To:</B> <A title=pw_forum@pwscf.org
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</A> </DIV>
<DIV><B>Subject:</B> [Pw_forum] anisotropy energy</DIV></DIV></DIV>
<DIV><BR></DIV>
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<DIV>Dear all</DIV>
<DIV>For obtaining correct results for MAE(magnetic anisotropy energy), at
first we must relax atomic positions. Does This relaxation must be done by
a <SPAN>pseudopotential</SPAN> that include the spin-orbit effect or
without spin -orbit in pseudopotential?</DIV>
<DIV>After obtaining the optimum atomic position , for obtaining the
accurate MAE , which Kpoint mesh is suitable( high K mesh or as
perviuos step(relaxation) common K mesh)?</DIV>
<DIV> And what is suitable for thereshold of energy?</DIV>
<DIV>thanks a lot</DIV>
<DIV>Ali Kazempour, Dept. Of . Phys. .Isfahan university of
technology</DIV></TD></TR></TBODY></TABLE><BR>
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