[DFTB-Plus-User] Regarding DOS and LDOS
Gabriele Penazzi
penazzi at uni-bremen.de
Fri Jan 29 09:30:16 CET 2016
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/
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