<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Nand,<div><br></div><div> first you should identify the crystal symmetry group. For GaAs it should be the cubic group T_d (-43m), if I'm not wrong. When you consider a supercell with a substitutional impurity things might change, you should check. I suggest you to put the impurity in the origin. You can let pw.x print symmetries and space group of your system by specifying verbosity='high'.</div><div><br></div><div> If the T_d group is detected, then you have to find out which representation each atomic orbital of Mn belongs to. You will have s and d electrons. If Mn is in the origin, the former transforming as the identity representation A1, while the latter according to irrep T (xz, yz and xy) or to the bidimensional irrep E (x^2-y^2 and 3z^2-r^2). </div><div>Plz have a look here: <a href="http://www.staff.ncl.ac.uk/j.p.goss/symmetry/Td.html">http://www.staff.ncl.ac.uk/j.p.goss/symmetry/Td.html</a>.</div><div>If the symmetry group is different, then you can retrieve the corresponding information from the same website. Even if the symmetry downgrades to the smallest group of the cubic family,T (23), the decomposition of above is still valid.</div><div><br></div><div>Then you should find the desired information by plotting or integrating the corresponding column in the PDOS file of Mn (see also the header of PP/projwfc.f90).</div><div><br></div><div>HTH</div><div><br></div><div><br></div><div>GS</div><div><br></div><div><br></div><div><div><div>Il giorno 12/lug/2010, alle ore 15.33, nand ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite"><table cellspacing="0" cellpadding="0" border="0"><tbody><tr><td valign="top" style="font: inherit;"><div>Dear PW Forum,</div>
<div>I have carried out spin dependent DOS and PDOS calculations on Mn dopled GaAs with a 17 atom supercell. From literature i have found that the Mn states get modified in to three t and two e states in the band gap. Now I do not know how to extract information about these states from my DOS and PDOS plottings. Primariliy i would like to identify these state(bonding and anti bonding) and their occupancy. Can some one plz tell me about these states and any literature available on the web about them.</div>
<div> </div>
<div>Thanking in advance.</div>
<div> </div>
<div>Nand Rana</div>
<div>Research Scholar,</div>
<div>Ranchi University </div>
<div>India </div></td></tr></tbody></table><br>
_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://www.democritos.it/mailman/listinfo/pw_forum<br></blockquote></div><br><div>
<div><span class="Apple-style-span" style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic; "><br class="Apple-interchange-newline">§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font class="Apple-style-span" color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div>
</div>
<br></div></body></html>