Dear Dr. Paolo,<div>                          I have not found any sound results yet...<br><br><div class="gmail_quote">On Fri, Jan 21, 2011 at 7:02 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</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">mohnish pandey wrote:<br>
<br>
> I am trying to do bulk calculations for MnSe in rocksalt and wurtzite structure.<br>
</div>> It has AFM ground state in rocksalt structure but after checking convergence I am<br>
<div class="im">> finding "rocksalt" structure to be energetically higher than wurtzite structure.<br>
<br>
</div>getting correct results in Mn systems is far from obvious. Is there any<br>
independent evidence (i.e. other calculations) that plain DFT (PBE in<br>
your case) gives the correct ground state?<br>
<br>
P.<br>
<font color="#888888">--<br>
Paolo Giannozzi, Democritos and University of Udine, Italy<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Regards,<br>MOHNISH,<br>-----------------------------------------------------------------<br>Mohnish Pandey<br>Y6927262,5th Year dual degree student,<br>Department of Chemical Engineering,<br>
IIT KANPUR, UP, INDIA<br>-----------------------------------------------------------------<br>
</div>