[Pw_forum] Integrated DOS in dos.x output is not consistent in nelec

[Andrea Ferretti]

Dear Yukihiro,

> 
> The all valence electron number nelec = 44
> [....]
> but, it seems different number 33.5333....
> 
> Why such a problem have happen?
> 
> 
>  &inputpp
>     outdir='/home/okuno/PWSCF/espresso-3.1.1/Work/PbTiO3',
>     prefix='PbTiO3',
>     fildos='PbTiO3.dos',
>     Emin=-15.0, Emax=20.0, DeltaE=0.05
>  /
> 

I suspect your problems are due to the values you specified for

Emin=-15.0  or  DeltaE=0.05


small numbers of electron from the DOS may be due to the fact Emin is not 
below the lowest eigenvalue (my suggestion is to avoid providing Emin except you 
really need it)...

a second problem may be connected with the DeltaE value: since the 
integration of the DOS is performed on the output energy grid, a too 
coarse grid may result in wrong integration...
( note that the default value for DeltaE is 0.01 eV ) 

hope it helps
andrea

--
Andrea Ferretti
National Research Center S3, CNR-INFM  ( http://s3.infm.it )
Dipartimento di Fisica, Universita' di Modena e Reggio Emilia
Via Campi 213/A I-41100 Modena, Italy
Tel:     +39 059 2055301      Fax:     +39 059 374794
Skype:   andrea_ferretti
URL:     http://www.nanoscience.unimo.it

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