[Pw_forum] pseudpotential

[Axel Kohlmeyer]

On Mon, 11 Feb 2008, saman ghaderyan wrote:

SG> hi
SG>  I search NC-PP for Uranium for calculate phonon  structure,
SG>    where can i download it if available,

there are some publications with troullier-martins 
pseudopotential generation parameters for uranium. 
you can use those to generate a potential yourself 
with the bundled atomic code. be advised, that due 
to the localized nature of the f-states you are 
running a high risk of getting completely nonsensical 
results with DFT, not to mention relativistic effects etc.

axel.

SG>    thanks for your helping
SG>    MSc ghaderyan ,iran
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SG> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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