[Pw_forum] Pseudopotentials for 5-f elements

[Paolo Giannozzi]

On Friday 09 December 2005 12:13, Igor R. Shein wrote:

> I have generated full relativistic pseudopotential for Th [...]
> in view of the spin - orbital parameters and for metal Th lattice
> parameter is 9.49 a.u.(experimental - 9.60775 a.u.).
> But I do not manage to understand, how is correctly necessary to
> generate pseudopotentials in view of 5-f elements.

I do not manage to understand what your problem is. Is it the 
discrepancy between the theoretical and experimental lattice
parameter? it doesn't look that bad. You have to carefully check
the convergence of your calculations, the effects of the various
approximations, etc. . Remember that DFT has serious limitations
in strongly correlated materials.

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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