[Pw_forum] Alignment of total energy?

[Giuseppe Mattioli]

Dear Ari
If you have a charged slab and/or a strong dipole along z, the esm pbc in a vacuum-slab-vacuum (i.e. esm='bc1') fashion might help a lot to have a flat 
asymptotic value of the potential outside the slab. Moreover, pw.x automatically calculates the z average of V_xc and v_H and store them into a 
prefix.esm1 file.
Best
Giuseppe

On Monday, February 27, 2017 10:05:12 PM Nicola Marzari wrote:
> 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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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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