[Wien] files for CeO2 and Ce2O3

[Patrick Nash]

Dear Wien2K users,

    I would like to reproduce some of the LDA+U Wien2k calculations that
appeared in

 

Comment on "Taming multiple valency with density functionals: A case
study of defective ceria"
Georg Kresse, Peter Blaha, Juarez L. F. Da Silva and M. Veronica
Ganduglia-Pirovano.
Phys. Rev. B 72, 237101 (2005)
<http://link.aip.org/link/?&l_creator=getabs-normal&l_dir=FWD&l_rel=REPL
Y&from_key=PRBMDO000072000023237102000001&from_keyType=CVIPS&from_loc=AI
P&to_j=PRBMDO&to_v=72&to_p=237101&to_loc=APS&to_url=http%3A%2F%2Flink.ap
s.org%2Fabstract%2FPRB%2Fv72%2Fe237101>  

 

Does anyone know if the 

[1] ---.struct files for Ce2O3 and CeO2

[2] Ce2O3.inst

 that were employed in this Comment are available, and if so, how they
may be obtained?

 

Thanks very much,

Patrick Nash

Department of Physics and Astronomy
University of Texas at San Antonio
Patrick.Nash at utsa.edu <mailto:Patrick.NaPatrick.Nash at utsa.edu> 

 

 

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