<div dir="ltr"><div>Thanks for your suggestion Prof. Blaha. It has helped me to understand.<br><br></div>Santu<br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On 25 September 2013 13:48, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">The numbers are ok, but if all your eigenvalues have such small partial charges for atom 3, you will never see anything.<div class="im">
<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I checked case.qtlup file at Fermi level (0.5Ry) and I find that there<br>
are near zero numbers corresponding to JATOM 3 d-levels ....<br>
<br>
0.52203 3 0.00190 0.00004 0.00140 0.00090 0.00000 0.00000 0.00029<br>
0.00000 0.00021 0.00046 0.00000 0.00025 0.00000 0.00007 0.00000 0.00000<br>
0.00004 0.00000 0.00010 0.00000<br>
</blockquote>
<br></div>
The partial charge of this state for atom 3 is only 0.0019 !<br>
The p-charge is 0.0014 and it has 3 contributions (0.00090, 0.00029 and 0.00021)<br>
and of course also the d-charge is VERY small.<br>
If all your charges of atom 3 are that small, it is rather clear that you see "nothing". To plot such charges, you would maybe need a "radius-factor of 100, but basically this state does NOT have any significant contribution of atom 3.<div class="im">
<br>
<br>
<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
But for without spin-orbit calculation I got non-zero values for JATOM 3<br>
d-level at Fermi level....<br>
</blockquote>
<br></div>
Of course the p (and d) charges can be decomposed into relativistic qu.numbers, but the output will be meaningless.<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
<br>
0.52230 3 0.02796 0.00005 0.00388 0.00067 0.00099 0.00221 0.00737<br>
0.00007 0.00251 0.00113 0.00203 0.00162 0.00113<br>
<br>
How can it be possible!!!<br>
<br>
Am I missing something. Can you give some suggestion?<br>
<br>
Thank you very much,<br>
<br>
Santu Baidya<br>
<br>
<br>
<br>
<br>
<br></div><div class="im">
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<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br><b>"The happiest people do not always have the best of
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