[Pw_forum] Convergence Problem on dipole correction and XCrysden problem on X86_64

[Conor Hogan]

On Wed, June 4, 2008 6:39 am, sei ou said:

> Would you please answer my following questions?

Yes SIR! Three bags full, sir.

> (1) ZnO polar surface simulation using dipole correction:
> Recently I performed test calculation on ZnO polar surface, when using
> dipole correction, the convergence is very difficult to achieve, even in a
> single scf cycle. Could anyone tell me where is wrong in my attached input
> file?

Try putting the slab symmetrically around the origin (the bulk of the
density should be within the voronoi cell), this helped me in the past.

Good luck with that
Conor

----

Dr. Conor Hogan                                --- -----  ---   ---
Dipartimento di Fisica e CNR-INFM             |      :   |     :
Universita' di Roma "Tor Vergata"             |--    :    ---  |---
Tel: +39 06 7259 4121 *NEW*                   |      :       | :
Fax: +39 06 2023507                            ---   :    ---  :
http://www.fisica.uniroma2.it/~cmtheo-group/  European Theoretical
                                              Spectroscopy Facility
                                              http://www.etsf.eu

Q. What do you call a fish with no eyes?
A. A fsh.   (Tommy Cooper)

The early bird gets the worm, but the second mouse gets the cheese. - S.
Wright

If you go through a lot of hammers each month, I don't think it necessarily
means you're a hard worker. It may just mean that you have a lot to learn
about proper hammer maintenance - J. Handey