<div dir="ltr">Dear Chris,<div>what kind of system are you studying? [Fe(H2O)6]3+ is a high-spin, whereas [Fe(CN)6]3+ is a low-spin system.</div><div>Depending on the strength of the field you should have low spin or high spin.</div><div>I guess you have to point out the magnetic properties explicitly in the input file.</div><div><br></div><div>Carlo</div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">2017-11-23 8:00 GMT+01:00 Christoph Wolf <span dir="ltr"><<a href="mailto:wolf.christoph@qns.science" target="_blank">wolf.christoph@qns.science</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear all,<div><br></div><div>I have a probably silly question I cannot wrap my head around:</div><div><br></div><div>a sixfold coordinated FeO6 gives me quite nice, texbtook like crystal-field split t2g (dxz, yz, xy) and eg (z^2 x^2-y^2) orbitals after running it through projwfc. I am having a hard time interpreting the charges, however:</div><div><br></div><div><div>total charge = 14.9828, p = 5.9918, pz= 1.9973, px= 1.9973, py= 1.9973, </div><div>total charge = 14.9828, d = 6.7326, dz2= 0.4228, dxz= 1.9623, dyz= 1.9623, dx2-y2= 0.4228, dxy= 1.9623, </div><div><br></div><div>i.e. the t2g are doubly occupied but the eg have half an electron each (~1e in total) which lies above the Ef by ~0.8 eV (i.e. much higher than the broadening which was 0.005 Ry); Is this an "residual" electron from the ligand field and why is it picket up by the eg orbitals?</div><div><br></div><div>Thanks in advance for your help and time!</div><div><br></div><div>Best regards,</div><div>Chris </div><span class="HOEnZb"><font color="#888888"><div><br></div>-- <br><div class="m_39936065673516593gmail_signature"><div dir="ltr">Postdoctoral Researcher<br>Center for Quantum Nanoscience, Institute for Basic Science<br>Ewha Womans University, Seoul, South Korea<blockquote type="cite" style="font-size:12.8px"><div dir="ltr"><div><div dir="ltr"></div></div></div></blockquote></div></div>
</font></span></div></div>
<br>______________________________<wbr>_________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><pre>------------------------------------------------------------
Prof. Carlo Nervi <a href="mailto:carlo.nervi@unito.it" target="_blank">carlo.nervi@unito.it</a> <a>Tel:+39</a> 0116707507/8
Fax: +39 0116707855 - Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy. <a href="http://lem.ch.unito.it/" target="_blank">http://lem.ch.unito.it/</a><br></pre></div></div>
</div>