[Pw_forum] Sumpdos.x

[Eyvaz Isaev]

Dear Ramesh,

>From: ramesh kumar <raamesh123 at rediffmail.com>
> Last month there was a question how to integrate PDOS???


Integrating PDOS you will get  number of electrons for that particular state. Is 
that  what you want? 


> just to clarify my doubt...projwfc.x gives 5 d orbitals for particular  3d 
>element.

This sounds unlikely. Check your Pseudo-file.

> will sumpdos.x gives the contribution of that particular 3d  element to the 
>total density of states????

If you specify all states for a given atom then you will obtain what you mean. 

>Exactly what sumpdos.x does??? only summing up or is there something important 
>elementary thing i am >missing????

Exactly summing up of these Partial DOS which you specified. No more, but no 
less.

Bests,
Eyvaz
-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


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