[Wien] Plots of exchange-correlation potential using lapw5c

[Laurence Marks]

Are you running lapw0_mpi -- this might have a problem.

On 11/21/06, Antoine Villesuzanne <ville at icmcb-bordeaux.cnrs.fr> wrote:
>
>
> Dear all,
>
> We try to plot the exchange-correlation potential in a complex case, using
> file case.r2v and command lapw5c lapw5.def
>
> Some values coming out in case.rho seem ok, others are unrealistic:
>
>  -0.39502489E+03 -0.39356859E+03 -0.39233167E+03 -0.39103860E+03
> -0.38979400E+03
>   0.30072004+133 -0.77263179+133 -0.17825796+133  0.80088566+133
> 0.51317646+132
>
> No such weird values are obtained for charge density or coulombic potential
> using lapw5c.
>
> Note that numbers in case.rho look "normal" if we use lapw5 (instead of
> lapw5c) on case.r2v, but this should not be done since this is a complex
> case (no inversion).
>
> Is there any bug reported for lapw5c / case.r2v in WIEN2k_06.4 ? Or are we
> doing something wrong ?
>
> Thank you for your help,
> Antoine Villesuzanne
> ICMCB-CNRS
> France
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>
>


-- 
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