[Pw_forum] Alignment of total energy?

[Nicola Marzari]

Hi Ari,


yes, you can plot Vhartree or Vhartree_xc as they flattens out in the 
vacuum -
first should be shorter ranged (see Caspar Fall PhD thesis).

If you have a slab geometry, you can do a planar average in the directions
parallel to the slab.

Indeed, make sure it is flat - trickier if you have a charged system (for
a charged slab, it's a simple correction - see Dabo prb 2008).

			nicola



On 27/02/2017 13:00, Ari P Seitsonen wrote:





>
> 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
>
>
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-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project