[Pw_forum] band structure

[Eyvaz Isaev]

Hi Rudra, 

> i am new to PWscf. 
Welcome!

> but i am getting some problem in understanding.
This one always happens if you do something.

> the thing is i am trying band structure calculation 
> with scf giving  k-points. how we allow weightage to
> each of them? is  there any rules?
The question was discussed before in the forum and it
would be nice if you search in the forum archive.
Very shortly, a weight of k-points for band structure
calculations is useless and you can put them 1.

> secondly, as in examples, they are taking so many
> points. but as we know,  some special points are 
> adequate(chadi & cohen). so  why we need it?

Sure, Chadi-Cohen's special points are very useful for
integration over the Brillouin zone (BZ). But I am not
sure that using the CC procedure you can generate any
point in the BZ. Band structure, E(k) is a set of
energies for k-points along high symmetry directions
and the k-points are usually (except some directions,
say \Gamma-L in the FCC case) distributed over the BZ
edges. But CC special points are inside the BZ.

Bests,
Eyvaz.

> hope to have some help
> 
> rudra
> 
> 
> -- 
> have a good time!
> 


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