[Wien] Lithium 1s energy

[Javad Hashemifar]

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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