[Pw_forum] PPs of Aluminum using ld1 code(including 11 valenceelectrons)

[Lorenzo Paulatto]

In data 27 ottobre 2009 alle ore 02:52:33, Jiayu Dai  
<daijiayu at nudt.edu.cn> ha scritto:
> If i understood
> correctly, the 3D orbital is not included in your PP. Is it?

Technically it isn't even in yours! You have specified lloc=2, which means  
that the empty 3D orbital will be used to generate the local potential,  
i.e:

V(r) = frac{\epsilon \phi(r) - 1/(2m) \nabla^2 \phi(r)}{\phi(r)}

where \phi is the 3D orbital and \epsilon its eigen-energy. Since you have  
specified an arbitrary energy (0.25Ry) for the eigenvalue you have not  
included eigenvector (provided it be bound) in the pseudopotential.

regards

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Lorenzo Paulatto
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