[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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