[Wien] Lithium 1s energy

[Michael Gurnett]

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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