baroni at sissa.it
Fri Sep 7 20:15:54 CEST 2007
I am not sure I understand clearly your question, but it seems to me
that an isolated infinite and charged layer cannot have any well
defined work function, because it would generate a uniform electric
field in the vacuum, with a corresponding potential energy that
diverges linearly far from the layer. The lack of convergence of any
quantities related to the electrostatic potential energy in the
vacuum (such as the work function) is exactly what I would expect.
Let alone the extra complications arising from periodic boundary
Cheers - Stefano Baroni
On Sep 7, 2007, at 6:50 PM, Suza W wrote:
> Dear all,
> I'm running the scf calculation for a single charged
> layer. I find that the chemical potential is very sensitive
> with the vacuum length. It does not get
> converged even after using a large vacuum of 100 a. u.
> What should one do to get a converged value?
> Yours sincerely,
> Raman Research Institute
> Pw_forum mailing list
> Pw_forum at pwscf.org
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
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