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Many thanks, Paolo, for your explanations. And, <br>
I'm sorry for the typo (NC vs non-NC :-) )<br>
<br>
Regards,<br>
Max<br>
<br>
Paolo Giannozzi wrote:
<blockquote cite="mid:49958048.9010702@democritos.it" type="cite">
<pre wrap="">Latévi Max LAWSON DAKU wrote:
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<pre wrap="">At this point, Paolo: the distinction you make between
NC and NC pseudopotentials
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did I?
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<pre wrap="">add a bit more to my confusion.
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In norm-conserving PPs, the inner pseudo-state is nodeless,
so the outer pseudo-state must have one node in order to be
orthogonal to the previous. With ultrasoft PP a generalized
orthogonality constraint - with an overlap matrix - is enforced.
In principle, this does not require that the soft parts of
the pseudo-states have a different number of nodes. This is
why I pointed out that my statement was valid only for
norm-conserving PPs
Paolo
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<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
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