[Pw_forum] Use of Pseudo potential for functional blyp in the calculation with B3LYP functional

[William Parker]

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
>