[DFTB-Plus-User] Regarding DOS and LDOS

[u3129004 at edu.gifu-u.ac.jp]

Dear Dr.Gabriele,

0.79 is the difference between DOS and the sum of LDOS at a energy point 
of -3.985 . I faced the same problem at other energy, too.

Sincerely yours,
Kazuma
----- Original Message -----
> Hi Kazuma,
> 
> what is 0.79? An absolute value? An integrated quantity? The relative
> error at an energy point? Are you by chance close to a Van Hove
> singularity?
> 
> Best,
> Gabriele
> 
> 
> On 01/29/2016 06:25 AM, u3129004 at edu.gifu-u.ac.jp wrote:
> > Dear DFTB+ user,
> > 
> > I calculated density of states(DOS) of the system, which consists of 
31 
> > atoms like following:
> > 
> >     EnergyRange [eV] = -3.985  -3.985
> >     EnergyStep [eV] = 0.001
> >     LDOS={
> >           ProjectionRange=1 31
> >     }
> > 
> > In addition, I calculated the local density of states(LDOS) under 
the 
> > same condition like following:
> > 
> >     EnergyRange [eV] = -3.985  -3.985
> >     EnergyStep [eV] = 0.001
> >     LDOS={
> >           ProjectionRange={1 1}
> >           ProjectionRange={2 2}
> >           ProjectionRange={3 3}
> >            .
> >            .
> >            .
> >           ProjectionRange={31 31}   
> >         }               
> > 
> > However the sum of LDOS is not equal to the DOS. There is a little 
> > diferrent. In this this difference is about 0.79. Please tell me the 
> > reason.
> > 
> > Thank you very much in advance,
> > Kazuma
> > 
> > 
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> > 
> 
> -- 
> --
> Dr. Gabriele Penazzi
> BCCMS - University of Bremen
> 
> http://www.bccms.uni-bremen.de/
> http://sites.google.com/site/gabrielepenazzi/
> phone: +49 (0) 421 218 62337
> mobile: +49 (0) 151 19650383
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