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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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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