<div dir="ltr">Thank you very much sir for reply . </div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Oct 9, 2015 at 7:18 AM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div>Look in the case.scf file to see if
there are two :QTLxxx lines written per iteration in the case.scf
file [1,2]. For example:<br>
<br>
---------<br>
:ITE001: 1. ITERATION<br>
---------<br>
...<br>
:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G <br>
:QTL001: 1.0401 3.0065 3.9611 0.0072 0.0000 0.0000 0.0000 1.6555
2.3055 0.0000 0.0000 0.0000<br>
...<br>
:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G <br>
:QTL001: 1.0357 2.9916 0.4973 0.0070 0.0000 0.0000 0.0000 0.1871
0.3102 0.0000 0.0000 0.0000<br>
...<br>
---------<br>
:ITE003: 3. ITERATION<br>
---------<br>
...<br>
:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G <br>
:QTL001: 1.0471 3.0143 4.1852 0.0073 0.0000 0.0000 0.0000 1.7087
2.4765 0.0000 0.0000 0.0000<br>
...<br>
:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G <br>
:QTL001: 1.0417 2.9985 0.9922 0.0070 0.0000 0.0000 0.0000 0.4519
0.5403 0.0000 0.0000 0.0000<br>
<br>
$ grep :QTL001 *.scf<br>
:QTL001: 1.0401 3.0065 3.9611 0.0072 0.0000 0.0000 0.0000 1.6555
2.3055 0.0000 0.0000 0.0000<br>
:QTL001: 1.0357 2.9916 0.4973 0.0070 0.0000 0.0000 0.0000 0.1871
0.3102 0.0000 0.0000 0.0000<br>
:QTL001: 1.0418 3.0084 4.0327 0.0072 0.0000 0.0000 0.0000 1.6709
2.3618 0.0000 0.0000 0.0000<br>
:QTL001: 1.0371 2.9933 0.5827 0.0070 0.0000 0.0000 0.0000 0.2292
0.3536 0.0000 0.0000 0.0000<br>
:QTL001: 1.0471 3.0143 4.1852 0.0073 0.0000 0.0000 0.0000 1.7087
2.4765 0.0000 0.0000 0.0000 <font color="#ff0000"><= </font><font color="#ff0000"><font color="#ff0000">Last iteration </font></font><font color="#ff0000"><font color="#ff0000"><font color="#ff0000"><font color="#ff0000">in this example </font></font>(</font><font color="#ff0000">ITE003): </font>I believe this</font><font color="#ff0000"> is for spin up</font><font color="#ff0000"></font><br>
:QTL001: 1.0417 2.9985 0.9922 0.0070 0.0000 0.0000 0.0000 0.4519
0.5403 0.0000 0.0000 0.0000 <font color="#ff0000"><= For spin
down</font><br>
<br>
[1]
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03288.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03288.html</a><br>
[2]
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12763.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12763.html</a><div><div class="h5"><br>
<br>
On 10/8/2015 11:21 AM, Paresh Chandra Rout wrote:<br>
</div></div></div><div><div class="h5">
<blockquote type="cite">
<div dir="ltr">Dear Wien2k users,
<div>For the first time I am doing the occupation analysis in
Wien2k code . I want to know about the the <b>upspin and down
spin occupations</b> for a spin polarized calculations. I do
understand that :QTL is printing the occupations of different
orbital. But I do not know how to get for two separate spin
contribution. I have another query regarding <b>scf
convergence problem,</b> I ran a spin polarized scf
calculation for my system successfully but when I added <b>Hubbard
U</b> value to GGA the <b>scf did not converge </b>till
100 iteration .How to get rid of the scf convergence problem
? Any help would be highly appreciated .</div>
<div><br>
</div>
<div><br>
</div>
<div>Kind regards</div>
<div><span style="color:rgb(136,136,136);font-size:16px">Paresh
Chandra Rout </span><br>
</div>
<div>
<div style="color:rgb(136,136,136);font-size:16px">Research
Scholar</div>
<div style="color:rgb(136,136,136);font-size:16px">Indian
Institute of Science Education and Reseach Bhopal</div>
</div>
</div>
</blockquote>
</div></div></div>
<br>_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br></blockquote></div><br></div>