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

[Carl-Friedrich Schön]

Dear Paolo,

thank you for the clarifications!

Best,

Carl-Friedrich Schön

Am 05.07.2022 um 22:05 schrieb 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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