[Wien] Lithium 1s energy

[Michael Gurnett]

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.

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
>
>
> =====
> --------------------------------------------------------------------------
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> 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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