[Pw_forum] bonding charge density.

[Lorenzo Paulatto]

In data 05 maggio 2009 alle ore 11:04:00, K V Vamsi <kvvamsi20 at gmail.com>  
ha scritto:
> I am new to quantum espresso.
Welcome KV,

> what is bonding charge density and how it is calculated exactly?.

QE uses a plane-wave basis set: in this formalism it doesn't make much  
sense to define a bonding charge density, yet it can help intuition.

> I have seen some tutorials, but program called chdens.x is required for  
> that it is not present in my package here.

They are probably old tutorial, since a few years ago chdens.x has been  
unified with pp.x, hence you can use pp whenever chdens is required, with  
minimal modifications to the input files.

> how to go about it? can u help me.....

Having a look at the examples is a good point to start, if you have some  
specific problem feel free to ask, but please try and search the mailing  
list archives before.

Good work, best regards.


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Lorenzo Paulatto
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