[Pw_forum] Pseudopotential for Li

Lorenzo Paulatto paulatto at sissa.it
Wed Aug 26 21:56:44 CEST 2009


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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