[Pw_forum] Alignment of total energy?

[Ari P Seitsonen]

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

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / 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