[Pw_forum] More pseudopotential troubles

[Miguel Martínez Canales]

Dear Paolo,

Thank you very much for your answer. It really helped my understanding of 
the atomic/ code. Anyway, I never really thought you could use 
Troulliers-Martins pseudization in US pseudopotentials.

Paolo Giannozzi wrote:
> 
> On Oct 11, 2006, at 12:15 , Miguel Martínez Canales wrote:
> 
>> Although your previous comments on Ca pseudopotential were very helpful,
>> now I'm finding another problem. I may be wrong to think that the 
>> input attached
>> generates an US pseudopotential with semicore states, using l=2 as the
>> pseudization channel and two reference energies for the s and p channels.
> 
> you should first try something simple before trying something difficult.
> A US pseudopotential is not easy to generate. The "atomic/" code
> uses Rabe-Rape-Kaxiras-Joannopoulos pseudization: very good when
> it works, but it is not easy to find a set of parameters for which it 
> works.
> You can use Martins-Troullier pseudization, though. Moreover the
> "atomic/" code does not accept pseudostates with nodes, so you cannot
> use two bound states to pseudize if you have semicore states. You have
> to select a bound state, plus an unbound state having an energy that is
> not too far away from the energy of the nodeless (when pseudized)
> bound state
> 
> Paolo
> 
> 
> 
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