[Pw_forum] Errors in PW.x calculation

[Paolo Giannozzi]

On Friday 22 July 2005 16:06, John B Burdette wrote:

> The sum of the "core radii" equals 0.237 A.

this is very unlikely, since O alone has rc=1.6 a.u=0.85A

> Also, by K with one extra electron, I meant K with one less
> electron. My mistake on that one.  Even so, any idea why I 
> might not be getting a parabola for the energy curve?

it is not easy to generate pseudopotentials for alkali atoms,
especially for ionic compounds. If you have a one-electron PP, 
you need the nonlinear core correction for sure. If you generate 
9-electron PP, beware ghosts.

Paolo
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Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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