I'm interested in looking at how the unoccupied site projected DOS is affect by inclusion of core-hole effects (removing one electron) and was curious if the partial occupancies are possible to check partial screening of said core-hole. Could I have say 1S_1.5? so there are 1.5 electrons in the 1S orbital? If so, should the half electron be added to a valence/conduction band?
How is this best dealt with in Elk? I found a paper discussing this in WIEN, but would prefer to use elk.
I appreciate any help/suggestions in regard to this.
Best,
Robert
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Partial occupations are allowed. If you reduce the occupation of 1s orbital by 0.5 electrons you can put this 0.5 electron in higher orbitals in the species.in file. during selfconsistant loops the charge will get redistributed in an optimal way.
Last edit: Sangeeta Sharma 2014-10-07
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
I'm interested in looking at how the unoccupied site projected DOS is affect by inclusion of core-hole effects (removing one electron) and was curious if the partial occupancies are possible to check partial screening of said core-hole. Could I have say 1S_1.5? so there are 1.5 electrons in the 1S orbital? If so, should the half electron be added to a valence/conduction band?
How is this best dealt with in Elk? I found a paper discussing this in WIEN, but would prefer to use elk.
I appreciate any help/suggestions in regard to this.
Best,
Robert
Partial occupations are allowed. If you reduce the occupation of 1s orbital by 0.5 electrons you can put this 0.5 electron in higher orbitals in the species.in file. during selfconsistant loops the charge will get redistributed in an optimal way.
Last edit: Sangeeta Sharma 2014-10-07
Thank you Dr. Sharma.