Dear Luciano, Where are you from, and what are you trying to do? You can use a pseudopotential generated by any means with the B3LYP functional (use the input_dft='b3lyp' in your input file). Mismatching with the pseudopotential exchange-correlation functional is inconsistent, but you can control for this by trying pseudopotentials from a few different exchange-correlation functionals to estimate how large of an error the mismatch creates for your calculation. I know of no pseudopotential generator that has B3LYP in it, but I would be happy to hear otherwise from someone else.
--William ====================================================================== William Parker Tel : +1 (614) 292-2887 Graduate Research Associate Fax : +1 (614) 292-7557 Ohio State University Department of Physics 191 West Woodruff Avenue email: wparker at mps.ohio-state.edu Columbus, OH 43210-1117 http://www.physics.ohio-state.edu/~wparker U.S.A. Office: 2025 Physics Research Building ====================================================================== On Thu, 8 Oct 2009, Luciano C. wrote: > Hello, > > I have a question about the use of pseudopotenciais. I could use a pseudo > potential generated for the functional blyp in the calculation with the > B3LYP functional ??? > > Grateful > > Luciano >
