[Pw_forum] pseudpotential

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Mon Feb 11 16:42:24 CET 2008

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.


SG>    thanks for your helping
SG>    MSc ghaderyan ,iran
SG> _______________________________________________
SG> Pw_forum mailing list
SG> Pw_forum at pwscf.org
SG> http://www.democritos.it/mailman/listinfo/pw_forum

Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
If you make something idiot-proof, the universe creates a better idiot.

More information about the users mailing list