[Pw_forum] electronic density

[Stefano Baroni]

I am sorry as well - I still do not understand the question

On Nov 21, 2008, at 3:08 PM, 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), the
> electron density taking into account only the valence electrons (as is
> considered by some [what?] pseudopotential program in quantum  
> espresso).

(number of VALENCE electrons in the unit cell) / (volume of the unit  
cell)

> 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?

(number of VALENCE electrons in the EQUILIBRIUM unit cell) / (volume  
of the EQUILIBRIUM unit cell)

SB


>
>
>
> thanks
>
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
http://www.sissa.it/~baroni / [+39] 040 3787 406 (tel) -528 (fax) /  
stefanobaroni (skype)

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