[Pw_forum] Li pseudopotential

[Stefano Baroni]

just out of curiosity: have you tried to ask the authors to share  
*their* PP?
SB

On Nov 16, 2009, at 7:20 PM, Lorenzo Paulatto wrote:

> Replying to message "Re: [Pw_forum] Li pseudopotential" from Elena  
> Redondo
> (16/11/09):
>> I think that it is because the 2s orbital has a node before rc=1.00.
>> But, Yao et al say they used a cutoff radii of 1.0 for the 2s  
>> orbital.
>
> Dear Elena,
> you are using the Toullier-Martin recipe to pseudize the atomic
> wavefunctions (tm=.true.). This method always generates node-less
> wavefunctions hence it cannot be used to generate norm-conserving
> pseudopotentials that include two orbitals with the same angular  
> momentum
> (1s and 2s, in your case). In theory it should be possible to generate
> this kind of pseudo using some other pseudization scheme, but ld1  
> does not
> do it, or at least it thinks it does not ;-).
>
> An exception would be possible if rcut was "inside" the node of the 2s
> wavefunction, but this is not your case, as the node is at ~0.84 bohr.
> Indeed, if you put the rcut of 2s orbital to 0.80 you get a good  
> (but very
> hard) pseudopotential (you also have to remove of the tm=.true.  
> switch,
> otherwise it will have a ghost state).
>
> Considering what Paolo Giannozzi said, I think you could try some  
> other
> pseudopotential generatio software (such as Opium) for this specific
> purpose.
>
> cheers
>
> -- 
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/
>
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
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