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 _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian 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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
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