[Pw_forum] ld1 & search of ghost states

[Latévi Max LAWSON DAKU]

Dear Paolo,
Dear Lorenzo,


I thank you a lot for your answers:  I do understand  that
I should not worry about these warnings.

I played a little bit further with the code. I generated a PP using
a meaningless input and, as expected :-) , the "Bessel" test gave
me a weird eigenvalue spectrum, and the ghost states could
also be nicely seen in the logarithmic derivatives. 

Lorenzo: I unfortunately am a bit confused by your statement about
the fact that the construction of the outer state can be made such
that this one has zero or one node. Shouldn't the two pseudo-states
be orthogonal ? At this point, Paolo: the distinction you make between
NC and NC pseudopotentials add a bit more to my confusion.
Could you please elaborate more on these subtleties or point me to
a paper dealing with them ?

All the best,
Max

Paolo Giannozzi wrote:
> Lorenzo Paulatto wrote:
>
>   
>> If you are putting semicore states in valence, you will have two states (let's call
>>     
>  > 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)
>   
>> or one node (L=S+2. Both choices are ok, which one is better depends on the 
>>     
> details.
>
> for norm-conserving PP I don't think you can: the inner one must have
> 0 nodes, the outer one 1
>
> Paolo
>   

-- 
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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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