Dear Santu Baidya,<div><br></div><div> If you really need not to add any impurity or vacuum, then why are you at all going for supercell calculation...</div><div>Now if you say, doing a calculation on bcc Fe...it has one in equivalent atom...when you make a 2x1x1 supercell...the cell then contains two Fe atom...but if you name them as Fe1 and Fe2 then wien2k finds that at some position there are contribution from both Fe1 and Fe2..which is not possible as Fe1 and Fe2 are two in equivalent atoms...then wien2k reduces the symmetry of the cell by increasing the number of in equivalent atoms...and hence the supercell no longer preserves the bcc symmetry.....</div>
<div><br></div><div>Dear wien2k users,..please correct me if I am wrong.....</div><div><br></div><div>with regards,<br><br><div class="gmail_quote">On Fri, Aug 19, 2011 at 8:20 PM, Stefaan Cottenier <span dir="ltr"><<a href="mailto:Stefaan.Cottenier@ugent.be">Stefaan.Cottenier@ugent.be</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"><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Thanks for your quick reply and yes it is true<br>
that what you have suggested that worked. But it is still not taking the<br>
generated supercell symmetry. It is showing the warning that the<br>
multiplicity is not equal. It is generating some other symmetry with<br>
bravais lattice and no. of ineqivalent atoms changed. Could you please<br>
tell me how can I solve the problem of not initializing the supercell<br>
generated case.struct for a spin-polarized calculation. Thanks.<br>
</blockquote>
<br></div>
Hard to say for sure without seeing the file, but if you keep labeling more and more atoms from the raw supercell (Co1, Co2, Co3,...) eventually the symmetry will not be reduced any further.<br><font color="#888888">
<br>
Stefaan</font><div><div></div><div class="h5"><br>
______________________________<u></u>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
</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>
</div>