[Pw_forum] Pseudopotential for Li

[Lorenzo Paulatto]

Dear Bertrand,
I'll try to give you some hint, but without knowing the details of your
calculation there is no much one can say.

On Wed, August 26, 2009 19:28, Bertrand SITAMTZE wrote:
>  I want to use a pseudopotential for Li+ ion and I am facing the following
>  problems with the ld1.x code:

Why are you not using one of the 15 lithium pseudopotentials from the web
site? <http://www.quantum-espresso.org/pseudo/1.3/html/Li.html>

On Wed, August 26, 2009 19:28, Bertrand SITAMTZE wrote:
>   why this problem?

probably an unreasonable choice for the core charge cutoff radius. The
default value is better than nothing, but does not work in all cases.

>  Can somebody explain this to me?

Sign of wavefunctions is irrelevant. It is the square modulus that has a
physical meaning.

>  3) Considering nlcc is only possible if I start with the configuration
>    1s2 2s1.0 2p0.0, which is far from Li+. Despite this, I still get a
>    positive  pseudo-2s wawefunction. why?

I don't understand this question. You can do a pseudopotential with 1s2
2s0, it won't have nay electron in valence, but should still work. BTW,
all


-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/



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