[Wien] Lithium 1s energy

[Javad Hashemifar]

I am sorry, this problem is strang.
I can suggest the following idea,
1. draw the total DOS of Li instead of Li s. it may help you to find the lost  
    
   electrons.
2. Look at the total charges inside the atomic sphere of Li. Is it a reasonable

   value ( a number between 2 and 3) ?
I hope it can help.

Bests,
Javad

--- Michael Gurnett <michael.gurnett at kau.se> wrote:
> From the outputst file it is clear that Li1S is a semicore state -3.8 ryd
> 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
> > > > >
> > >
> > --------------------------------------------------------------------------
> > > > > -----
> > > > > >
> > > > > > __________________________________
> > > > > > Do you Yahoo!?
> > > > > > Yahoo! Finance Tax Center - File online. File on time.
> > > > > > http://taxes.yahoo.com/filing.html
> > > > > >
> > > > > > _______________________________________________
> > > > > > Wien mailing list
> > > > > > Wien at zeus.theochem.tuwien.ac.at
> > > > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > > > > >
> > > > > >
> > > > >
> > > > >
> > > > > _______________________________________________
> > > > > Wien mailing list
> > > > > Wien at zeus.theochem.tuwien.ac.at
> > > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > > >
> > > > __________________________________
> > > > Do you Yahoo!?
> > > > Yahoo! Finance Tax Center - File online. File on time.
> > > > http://taxes.yahoo.com/filing.html
> > > >
> > > > _______________________________________________
> > > > Wien mailing list
> > > > Wien at zeus.theochem.tuwien.ac.at
> > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > > >
> > >
> > >
> > > _______________________________________________
> > > Wien mailing list
> > > Wien at zeus.theochem.tuwien.ac.at
> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> > __________________________________
> > Do you Yahoo!?
> > Yahoo! Finance Tax Center - File online. File on time.
> > http://taxes.yahoo.com/filing.html
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


__________________________________
Do you Yahoo!?
Yahoo! Finance Tax Center - File online. File on time.
http://taxes.yahoo.com/filing.html