[Pw_forum] ld1 & search of ghost states

[Latévi Max LAWSON DAKU]

Many thanks, Paolo, for your explanations. And,
I'm sorry for the typo (NC  vs non-NC :-) )

Regards,
Max

Paolo Giannozzi wrote:
> Latévi Max LAWSON DAKU wrote:
>
>   
>> At this point, Paolo: the distinction you make between
>> NC and NC pseudopotentials
>>     
>
> did I?
>
>   
>> add a bit more to my confusion.
>>     
>
> 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
>   

-- 
***********************************************
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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