[Pw_forum] error in pwcond.x calculations

[Gabriele Sclauzero]

You're totally right, the basis set reduction does not actually reduce the basis in this 
particular case and with these values of ewind and epsproj (but basis reduction is not 
much effective in this kind of systems).

I think it's not safe to reduce ewind below 3.0, since it could lead to wrong complex band 
dispersions. I would suggest to try and encreasing eps_proj up to 1.d-5, which could help 
in reducing the basis set (however convergency with respect to these two parameters should 
be always checked, if not using the full basis).

GS

Manoj Srivastava wrote:
> Hey Erjun, Alexander, 
>  I have noticed one thing that is odd. For ewind =3, or any value of it
> less than 100, the code does basis reduction, which is not happening in
> this case. have a look at this-  
> ngper, shell number =           211           62
> ngper, n2d =           211          211
> 
> So, i think something is wrong with ewind. I would suggest trying some
> other values of ewind and see what happenes. 
> 
> Regards, 
> Manoj Srivastava
> Department of Physics 
> University of Florida
> 

-- 


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