[Pw_forum] Pd pseudopotential

[Lorenzo Paulatto]

In data 08 agosto 2011 alle ore 23:15:43, Christopher Heard  
<CJH085 at bham.ac.uk> ha scritto:
> Both will slow me down a lot, and I'd rather not have to.
> Does anyone know, firstly if indeed I will have to do these magnetic  
> calculations, and secondly, why d9s1 should be more stable than closed  
> shell?


Dear Chriss,
the reference configuration used to generate a good-quality  
pseudopotential have no influence on its behaviour when used in a bulk  
system.

On the other hand, if the pseudo is low quality it should not be used at  
all.

best regards

-- 
Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é14 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05