[Wien] partial charge density distribution

[Pavel Novak]

Dear Hiroki,

to run the eece calculation you have to install the most recent
WIEN2k version. After converging your calculation you run:

x lapw2 -eece -up      (-so, -c if needed)
x lapw2 -eece -dn

and you will find the f-density in case.clmvalupeece, case.clmvaldneece
files. To run the above commands you have to prepare by hand the input
file case.in2eece (or case.in2ceece for complex case). This is easy:
take the input to lapw2 (case.in2), modify the first line and add nf+1
lines, where nf is number of atoms for which you wish to calculate the
f density. Selfexplaining example is below
in2eece file
TOT  EECE (TOT,FOR,QTL,EFG,FERMI)  ! new EECE
      -9.0      25.0 0.50 0.05                EMIN, NE, ESEPERMIN, ES
TETRA    0.000          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
1                                  ! nf
1 1 3       ! iatom (index of atom in .struct, number of l, l)
  0 0  2 0  4 0  4 4  6 0  6 4
  0 0  2 0 -3 2  4 0  4 4 -5 2  6 0  6 4
 14.          GMAX
NOFILE        FILE/NOFILE  write recprlist



in2 file
TOT             (TOT,FOR,QTL,EFG,FERMI)
      -9.0      25.0 0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0
TETRA    0.000          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
  0 0  2 0  4 0  4 4  6 0  6 4
  0 0  2 0 -3 2  4 0  4 4 -5 2  6 0  6 4
 14.          GMAX
NOFILE        FILE/NOFILE  write recprlist

Regards
Pavel Novak

_________________________________________________
Dr. Pavel Novak
Department of Magnetism and Superconductivity
Institute of Physics AS CR
Cukrovarnicka 10, 162 53 Praha 6, Czech Republic
tel: +420 2 20 318 532
e-mail: novakp at fzu.cz

On Tue, 27 May 2008, TSUCHIURA Hiroki wrote:

> Dear Wien users:
>
> Hi, I'm trying to calculate the 4f charge density distributions
> inside MT-spheres. The following Q&A shows a way to do it, but
> I could not find out how to carry out "use lapw2 in a way as
> it is done in runeece_lapw".
> I would be very happy if you would give some more explanation.
>
> Best regards,
> Hiroki
>
> > -----Original Message-----
> > From: wien-bounces at zeus.theochem.tuwien.ac.at
> > [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter
> > Blaha
> > Sent: Wednesday, March 12, 2008 10:23 PM
> > To: A Mailing list for WIEN2k users
> > Subject: Re: [Wien] partial charge density distribution
> >
> > A l-decomposition (not lm !) is in principle possible. You have to use
> > the "hybrid-functional" methods,
> > i.e. use lapw2 in a way as it is done in runeece_lapw. There a "d"-density
> > is calculated.
> >
> > hortamani schrieb:
> > > Dear Wien2k users,
> > >
> > > Is it possible to get partial (lm-like) charge density distribution
> > inside MT-sphere?
> > > I mean, angular momentum decomposition of the
> > > charge plots in order to see they belong to which orbital.
> > >
> > >
> > > Best regards,
> > > Mahbube.
> > >
> > > _______________________________________________
> > > Wien mailing list
> > > Wien at zeus.theochem.tuwien.ac.at
> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> > --
> >
> >                                        P.Blaha
> > -------------------------------------------------------------------
> > -------
> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> > Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> > Email: blaha at theochem.tuwien.ac.at    WWW:
> > http://info.tuwien.ac.at/theochem/
> > -------------------------------------------------------------------
> > -------
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>
>
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