[Q-e-developers] smearing style

[Jiqiang Li]

Dear Lorenzo,
        For example, for a supercell with 100 electrons, it will be of 99 electrons when the system is +1 charged. I consider the 50th band as the highest occupied band with half occupation.

Jiqiang



 
From: Lorenzo Paulatto
Date: 2015-09-19 18:14
To: General discussion list for Quantum ESPRESSO developers
Subject: Re: [Q-e-developers] smearing style
Dear Jiqiang,
the "highest occupied banda" are obviously defined only for insulators, i.e. 
there is no such thing as a highest occupied bands when using a smearing, what 
threshold do you use for occupied/non occupied? 
 
kind regards 
 
On Saturday, September 19, 2015 05:48:09 PM Jiqiang Li wrote:
> Dear developers,
>         I want to use the wavefunctions of highest occupied bands  in a
> charged system to evaluate some quantities, such as psi_i(r) ＊psi_j(r) .
> However, I found that the wavefunction sensitively depends on the degauss
> value.  So, how to choose a suitable value for  degauss when I want  to
> obatain a physically meaningful quantity.
> 
> Best regards!
>  Jiqiang Li
> 
> 
> 
 
-- 
Lorenzo Paulatto - Paris
 
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