Odp: [Wien] Meta-GGA

[K. Ruebenbauer]

----- Original Message -----
From: L. D. Marks <L-marks at northwestern.edu>
To: <Wien at zeus.theochem.tuwien.ac.at>
Sent: Sunday, August 01, 2004 5:23 AM
Subject: [Wien] Meta-GGA


> Has anyone tried the meta-GGA options at all? By a process of elimination,
> I've worked out that it can be run after a normal GGA by doing "x
> mixer_vresp" to generate the case.vrespup/dn files, after copying case.inm
> to case.inm_vresp as described in the UG. However, except for a shift in
> the absolute energy is does not look like it's changed much if anything.
> Am I missing some additional information/files that are needed?
>
> -----------------------------------------------
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2225 N Campus Drive
> Northwestern University
> Evanston, IL 60201, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> mailto:L-marks at northwestern.edu
> http://www.numis.northwestern.edu
> -----------------------------------------------
>
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