[Pw_forum] electronic density

[Gabriele Sclauzero]

jorge.gallardo at cab.cnea.gov.ar wrote:
>> (number of electrons in the unit cell) / (volume of the unit cell)
>>
>> no need of quantum espresso, not even of a computer
>> SB
>>
>> On Nov 21, 2008, at 1:34 PM, jorge.gallardo at cab.cnea.gov.ar wrote:
>>
> 
> I'm sorry, I was very synthetic in my question before. I did mean:
> 
> 1) supposing we are using pseudo-potentials (I think pw.x not), 

Actually you are. Pseudopotentials are always used for each of the species you have in 
your system

> the
> electron density taking into account only the valence electrons (as is
> considered by some [what?] pseudopotential program in quantum espresso).

The number of electrons on output is the number of valence electrons.

> 
> 2) If we are relaxing the crystal structure (from what we don't known but
> only an approximation of lattice parameter), there is a way to get the
> electron density from the output files?

The same way as before, if you use variable cell relax at each relaxations step the volume 
changes and so the electron density (according to the formula above).

GS

> 
> 
> thanks
> 
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