[Pw_forum] How to calculate inverse participation ratio (IPR) using espresso?

Stefano de Gironcoli degironc at sissa.it
Sun Jul 26 19:25:25 CEST 2015


I guess what you may look at is the integral of |psi|^4 over your cell. There should be a post-processing tool computing local density of states (basically |psi|^2) that could be easily modified for your purpose

stefano 
(sent from my phone)

> On 24 Jul 2015, at 02:12, reza vatan <rezavatan64 at gmail.com> wrote:
> 
> Dear all,
> 
> I obtained the DOS plot (the attachment) of a-Si generated by a supercell containing 64 atom using QE. For finding mobility edge in my DOS plot, I'm willing to calculate the inverse participation ratio of the electronic states in the plot as a measure of localization. I'm wondering if there is any way to calculate IPR using Espresso output files. 
> 
> Any suggestion would be highly appreciated.
> 
> Thanks in advance.
> 
> Best,
> Reza   
> <dos.png>
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