[Wien] Plots of exchange-correlation potential using lapw5c

[Yang Jiong]

I'm surely not.  Actually, I can't have wien2k paralleled :-(

Now I can't do any "x lapw1 -band" on that machine, even in the
directory I succeeded to do this job.



> 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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> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >
> >
> 
>