raamesh123 at rediffmail.com
Mon Aug 9 18:10:55 CEST 2010
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
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
K. Ramesh Kumar
Department of Physics
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