No subject

approx, but still nothing in the DOS.

Michael

----- Original Message ----- 
From: "Javad Hashemifar" <s_javad at yahoo.com>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Sunday, March 28, 2004 12:21 PM
Subject: Re: [Wien] Lithium 1s energy


> Dear Michael,
> It is very strange that you have lost your Li 1s semicore electrons. It is
hard
> to believe that there is some physics behind it.
> As a last try, please send your case.outputst and your case.in1 files. may
be
> by using this file some body can find what is wrong in your calculations.
> Bests.
> Javad Hashemifar
> --- Michael Gurnett <michael.gurnett at kau.se> wrote:
> > yes.
> >
> >
> > Title
> >  -6.00 0.002 1.500 0.003   EMIN, DE, EMAX, Gauss-broadening(>;de)
> >     6                      NUMBER OF DOS-CASES specified below
> >     0    1   total         atom, case=column in qtl-header, label
> >     1    1   Atom1 tot
> >     1    2   Atom1 s
> >     1    3   Atom1 p
> >     2    1   Atom2 tot
> >    34    2   Atom34 s
> >
> >
> > ----- Original Message ----- 
> > From: "Javad Hashemifar" <s_javad at yahoo.com>
> > To: <wien at zeus.theochem.tuwien.ac.at>
> > Sent: Sunday, March 28, 2004 11:36 AM
> > Subject: Re: [Wien] Lithium 1s energy
> >
> >
> > > > If I look at the s-Dos for atom 34 I have intensities ranging from
> > > > approximately -13 eV and up. There is no sign of any intensity
> > between -13
> > > > and -100 eV.
> > >
> > > Did you lower Emin in case.int to proper values (may be -6. Ryd)
> > >
> > > Javad
> > >
> > > >
> > > > Michael
> > > >
> > > >
> > > > ----- Original Message ----- 
> > > > From: "Javad Hashemifar" <s_javad at yahoo.com>
> > > > To: <wien at zeus.theochem.tuwien.ac.at>
> > > > Sent: Sunday, March 28, 2004 10:05 AM
> > > > Subject: Re: [Wien] Lithium 1s energy
> > > >
> > > >
> > > > > > I am trying to figure out why "analysis" is giving an energy of
0
> > for
> > > > the Li
> > > > > > 1S. The energy cut-off has been set to -6 ryd (the system
consists
> > of 34
> > > > Ge
> > > > > > and 1 Li atom). The binding energy of the 1S should be att
> > approximately
> > > > 55
> > > > > > eV relative to the top of the valence band maximum. Any
suggestions?
> > > > > Hello
> > > > > What about the partial DOS of Li 1S. Does it concentrated around 0
Ryd
> > or
> > > > it is
> > > > > within a reasonable range.
> > > > > Bests,
> > > > > Javad Hashemifar
> > > > >
> > > > >
> > > > > =====
> > > >
> >
> --------------------------------------------------------------------------
> > > > -----
> > > > > Javad Hashemifar                                      phone :
> > ++49-30-8413
> > > > 4804
> > > > > Permanent : Physics Department, Isfahan University of Technology,
> > Isfahan,
> > > > Iran
> > > > > Current : Fritz-Haber-Institut der MPG, Faradayweg 4-6, D-14195
> > Berlin,
> > > > Germany
> > > > > e-mails:  hashemi at fhi-berlin.mpg.de          &
> > > > hashemifar at ph.iut.ac.ir
> > > >
> >
> --------------------------------------------------------------------------
> > > > -----
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