[Pw_forum] sumpdos.x

[ramesh kumar]

Dear prof. Eyvaz

Thanks for your help. 

Actually i have hit the question wrongly. 

Suppose if i sum all the states (s, p and d states) of a 3d element it means that its summing the s states, px, py and pz and 5d orbitals. which is nothing but the contribution to the total density of states from the particular 3d element.... 
Is that right????

Anyway i can do it my own and check it

Thankyou for your help





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

With regards

K. Ramesh Kumar
Research Scholar
Department of Physics
IIT-Madras
Chennai-600 036
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