[Pw_forum] bonding charge density.

[Gabriele Sclauzero]

K V Vamsi wrote:
> Hi all,
> 
> I am new to quantum espresso.
> what is bonding charge density and how it is calculated exactly?.

Why do you want to calculate it if you don't know what it is exactly?

> 
> I have seen some tutorials, but program called chdens.x is required for 
> that it is not present in my package here.
> how to go about it? can u help me.....

I think chdens.x was present in the old distributions of QE, now that part of the code 
should be included in pp.x (you can find the code in PP/ directory and the manual in 
Doc/INPUT_PP.txt). It can be used to extract and plot several quantities from the results 
of pw.x calculations (charge densities, KS eigenstates, spin polarization...)


HTH

GS


> 
> -- 
> Regards
> 
> K V Vamsi
> Materials Engineering
> Deformation mechanisms and modelling group
> IISc, Bangalore - 560 012
> Mob : 09886818221
> 
> 
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