Dear Prof. Peter Blaha Sir,<div><br></div><div> Thank you very much for your response. We are going to use it then for our next run.</div><div><br></div><div>best regards,<br><br><div class="gmail_quote">On Wed, Oct 26, 2011 at 12:18 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div class="im"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
The material is ferrimagnetic and we have include that magnetic ordering by properly editing case.inst file. Yes we have not tried mbj potential and that may be an<br>
alternative. Our calculation is going on a system having 56 atoms/supercell and it generally take around 80 iterations to converge for GGA+U (ferrimagnetic) calculation. In<br>
this regard do you think that mbj potential can be a better alternative for our ferrimagnetic insulating system?<br>
</blockquote>
<br></div>
Yes.<br><font color="#888888">
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Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
Tel: +43-1-5880115671<br>
Fax: +43-1-5880115698<br>
email: <a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>
Kharagpur 721302<br>INDIA<br>
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