Dear Colleagues,
I tried to search the FAQ and archives but was not successful - sorry if
this is already answered somewhere.
I am trying to calculate core level binding energies of atoms, and for
this I need to align the total energies of the two calculations, with and
without the core hole; the calculations are on surfaces/slabs, so I could
use either the Fermi energies or the value of (dipole-corrected) potential
in the vacuum. But I have forgotten which term is needed still... (Sorry,
it is some 25 years when I was doing similar things.) Was it something
like the average potential in the cell times some factor...?
Thank you in advance for any answer. :)
Greetings from Paris,
apsi
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Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935_______________________________________________
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