[Wien] Lithium 1s energy

[Javad Hashemifar]

> 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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