[Wien] BLYP functional

L. D. Marks L-marks at northwestern.edu
Wed Jul 26 14:59:26 CEST 2006


Does anyone have a Wien2k compatible version of the BLYP functional? The 
current code has the BLYP energies + PBE potential. It would save me a bit 
of time if someone has a working version, otherwise I can probably adapt 
code from the DFT repository or PWscf.

-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu
-----------------------------------------------



More information about the Wien mailing list