[Pw_forum] pseudopotential for Ce

Stefano Fabris fabris at democritos.it
Mon Mar 30 16:22:38 CEST 2009

Dear Prasenjit,

  you  can find at this address (www.democritos.it/~fabris/Ce4_ps_f1d1-pbe-rc1.0.uspp.UPF) 
  a PBE pseudopotential for Ce we have used in our recent studies of  
ceria. Please note that I have tested the pseudo on the properties of  
CeO2-based materials only. As you know, in general, compounds based on  
cerium may display quite intriguing properties (subtle transitions in  
metallic cerium as an example) and I am not sure how well this pseudo  
work for systems other than cerias.

The pseudo includes semicore states 5s and 5p in valence. You can find  
more details into the PP files. In my experience, adding more  
projectors to the f channel made very little difference. Moreover,   
one of our collaborators experienced with pseudos in ionic   
configurations (+3.5), which gave very similar results and  
transferability of the pseudo in the neutral configuration.

Hope this help. Do not hesitate to contact me if I can be of any help.

Yours sincerely,

Stefano Fabris
Theory at Elettra Group
CNR-INFM DEMOCRITOS National Simulation Center
c/o Sincrotrone Trieste - SS14, Km 163,5 Basovizza, I-34012 TRIESTE
website: www.democritos.it/the-group
email: fabris at democritos.it    tel: +39 040 375-8735    fax: -8776

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