[Pw_forum] Zero of the electrostatic potential ?

[Gabriele Sclauzero]

Vladan Stevanovic wrote:
> Dear Quantum-ESPRESSO users,
> 
> I am using QE for simulations of transition metal clusters. My question 
> is where the code places the vacuum level in such calculations 
> (nonperiodic systems in a big cell) ? To formulate differently, is it 

I think this question has been often posed and replied in the context of work-function 
calculation. Please first try a search on the archives using 'work function' or something 
similar as keys. You can also have a look to the example in

examples/WorkFct_example

in the QE folder.

> possible to compare directly KS eigenvalues from different calculations ?

If you want compare the distance between the eigenvalues and the Fermi energies in the 
respective systems, I think you can. In order to understand if you can compare the 
absolute (i.e. not relative to E_F) value of the eigenvalues I think you must first find 
the answer to your previous question.


GS


> 
> 
> Thanks,
> Vladan Stevanovic
> 
> ---------------------------------------------
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> EPFL SB IRRMA-GE
> PH H2 435 (Bâtiment PH)
> Station 3
> CH-1015 Lausanne
> tel. : +41 (0)21 693 51 08
> e-mail : vladan.stevanovic at epfl.ch
> ---------------------------------------------
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