<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html;charset=ISO-8859-1" http-equiv="Content-Type">
</head>
<body bgcolor="#ffffff" text="#000000">
Dear Paolo, <br>
Dear Lorenzo, <br>
<br>
<br>
I thank you a lot for your answers: I do understand that <br>
I should not worry about these warnings. <br>
<br>
I played a little bit further with the code. I generated a PP using <br>
a meaningless input and, as expected :-) , the "Bessel" test gave <br>
me a weird eigenvalue spectrum, and the ghost states could <br>
also be nicely seen in the logarithmic derivatives. <br>
<br>
Lorenzo: I unfortunately am a bit confused by your statement about <br>
the fact that the construction of the outer state can be made such <br>
that this one has zero or one node. Shouldn't the two pseudo-states <br>
be orthogonal ? At this point, Paolo: the distinction you make between <br>
NC and NC pseudopotentials add a bit more to my confusion. <br>
Could you please elaborate more on these subtleties or point me to <br>
a paper dealing with them ?<br>
<br>
All the best,<br>
Max<br>
<br>
Paolo Giannozzi wrote:
<blockquote cite="mid:499538BA.6090904@democritos.it" type="cite">
<pre wrap="">Lorenzo Paulatto wrote:
</pre>
<blockquote type="cite">
<pre wrap="">If you are putting semicore states in valence, you will have two states (let's call
</pre>
</blockquote>
<pre wrap=""><!----> > them inner and outer) with the same angular momentum. When you are
generating the PP
> you can either ask for the external state to have 0 nodes (e.g.
setting L=S+1)
</pre>
<blockquote type="cite">
<pre wrap="">or one node (L=S+2. Both choices are ok, which one is better depends on the
</pre>
</blockquote>
<pre wrap=""><!---->details.
for norm-conserving PP I don't think you can: the inner one must have
0 nodes, the outer one 1
Paolo
</pre>
</blockquote>
<br>
<pre class="moz-signature" cols="72">--
***********************************************
Latevi Max LAWSON DAKU
Departement de chimie physique
Universite de Geneve - Sciences II
30, quai Ernest-Ansermet
CH-1211 Geneve 4
Switzerland
Tel: (41) 22/379 6548 ++ Fax: (41) 22/379 6103
***********************************************
</pre>
</body>
</html>