[Pw_forum] dos vs. pdos.tot

[Gabriele Sclauzero]

Il giorno 27/apr/2011, alle ore 13.20, Masoud Nahali ha scritto:

> Dear Mehrnoosh
> 
> I think that atomic states on different atoms are not orthonormal which makes PDOS-tot different from DOS. 
This statement is not true, please see the header of PP/projwfc.f90:

!-----------------------------------------------------------------------
PROGRAM projwfc
  !-----------------------------------------------------------------------
  !
  ! projects wavefunctions onto orthogonalized atomic wavefunctions,
  ! calculates Lowdin charges, spilling parameter, projected DOS
  ! or computes the LDOS in a volume given in input as function of energy


and moreover it is not the point. 

The set of atomic states used in projwfc is not complete with respect to the plane wave basis set, i.e. in the general case of a 3D calculation for a solid you cannot make a complete expansion of the KS states using that atomic basis.

Please follow similar threads in the forum archives, like this 
http://www.democritos.it/pipermail/pw_forum/2008-August/009801.html
and read
Sanchez-Portal et al., Solid State Comm. 95, 685 (1995)


HTH

GS

> I hope it helps.
> 
> 
> Best Wishes
> 
>  Masoud
> 
> --------------
> Masoud Nahali, Ph.D Student at Sharif University of Technology
> 
> 
> >Mehrnoosh Hazrati Wrote on Wed Apr 27 08:35:51 CEST 2011
> 
> 
> >Hi dear QE users,
> 
> >I have a question about DOS diagram : what is the difference between DOS
> >gained of the dos.x code and PDOS_tot gained of projwfc.x code output ?!
> 
> >Regards
> 
> 
> 
> 
> 
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