<html>
<head>
<meta content="text/html; charset=windows-1252"
http-equiv="Content-Type">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<div class="moz-cite-prefix"><br>
ocupations are the projections of the KS states psi_kv on the
localized atomic states phi_at^I_m of atom I
(m=1,...,5=d_z2,d_xz,yz,dx2-y2,dxy)... <br>
<br>
n_mm' = \sum_kv theta(\espilon_kv - epsilon_F)
<psi_kv|\phi_at^I_m><phi_at^I_m'|psi_kv><br>
<br>
actually spin resolved..<br>
<br>
eigenvectors and eigenvalues are the eigenvectors and eigenvalues
<span class="moz-smiley-s3"><span></span></span> of this 5x5
matrix<br>
<br>
the n referred in the formula for U is the total Tr[ns(na)] <br>
<br>
stefano<br>
<br>
On 14/10/2015 06:59, Krishnaiah Kallamadi wrote:<br>
</div>
<blockquote
cite="mid:CAKfmqB4oNZHnfozAYi+7d0iXu5wXPZ=SSQ4TXCyTcF26Zog5Pw@mail.gmail.com"
type="cite">
<div dir="ltr">
<div>What exactly these(eigenvalues, eigenvectors, occupation)
represent in .out file for U calculation ?</div>
<div><br>
</div>
<div><br>
</div>
<div>atom 1 Tr[ns(na)] (up, down, total) = 4.87792
2.65575 7.53367</div>
<div> spin 1</div>
<div> eigenvalues: </div>
<div> 0.968 0.968 0.968 0.987 0.987</div>
<div> eigenvectors:</div>
<div> 0.000 0.000 0.000 0.659 0.341</div>
<div> 0.071 0.330 0.599 0.000 0.000</div>
<div> 0.352 0.286 0.361 0.000 0.000</div>
<div> 0.000 0.000 0.000 0.341 0.659</div>
<div> 0.577 0.384 0.039 0.000 0.000</div>
<div> occupations:</div>
<div> 0.987 0.000 0.000 0.000 0.000</div>
<div> 0.000 0.968 0.000 0.000 0.000</div>
<div> 0.000 0.000 0.968 0.000 0.000</div>
<div> 0.000 0.000 0.000 0.987 0.000</div>
<div> 0.000 0.000 0.000 0.000 0.968</div>
<div><br>
</div>
<div>To find U i saw in tutorial that chi=dn/dalpha, how can i
get n from these occupations.?</div>
<div><br>
</div>
<div><br>
</div>
-- <br>
<div class="gmail_signature">
<div dir="ltr">Thanks and Regards,
<div><br>
</div>
<div>K.Krishna</div>
<div>JRF, AcSIR-RE</div>
<div>CSIR-SERC</div>
</div>
</div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a></pre>
</blockquote>
<br>
</body>
</html>