[QE-users] Integrated oribtal resolved DOS does not equal number of electrons

[Paolo Giannozzi]

On 05/07/2022 21:45, Schön, Carl-Friedrich wrote:

> If I use the pdos however, I lose quite a margin: 59.86/60 , which is 
> quite significant. [] am I suspecting correctly that the missing electrons 
> are getting lost, as they would be projected to orbitals I do not 
> include (lets say some f-orbitals that very slightly hybridize, but are 
> not included in the orbitals I project unto)?

yes

> According to the archives, the spilling factor should give an indication 
> of the difference, which is: 0.0021 for me, but I don’t understand how 
> that number represents what I see in the integrated DOS. It seems to be 
> also fairly small for my calculation.

it's a percentage: 0.0021=0.21% of electrons lost. 0.0021*60=0.126, 
quite close to the missing charge you get

Paolo
> 
> Are there any „tricks“ to decrease this discrepancy?
> 
> Thank you and all the best,
> 
> Carl-Friedrich Schön, PhD Student, RWTH Aachen University
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
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