[Pw_forum] dos vs. pdos.tot

[Mehrnoosh Hazrati]

Dear Gabriele,
Thank you so much for your reply.

On Mon, May 2, 2011 at 10:01 AM, Gabriele Sclauzero <sclauzer at sissa.it>wrote:

>
>  Il giorno 27/apr/2011, alle ore 13.20, Masoud Nahali ha scritto:
>
> *Dear Mehrnoosh
>
> I think that a**tomic 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 W*ed 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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>
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>
>
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**** Mehrnoosh Kh. Hazrati ****
**** Master Student of Computational Physical Chemistry,KNTU,Tehran ****
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