[CPMD-list] ODIIS with k points

[Eung-Gun Kim]

Dear Prof. Hutter,

Thanks very much for your kind reply.  I ran the same calculations with a
tightened convergence (1.D-6) and was able to reduce the difference.

Best regards,

EG Kim

Quoting Juerg Hutter <hutter at pci.unizh.ch>:

> Hi
>
> when asking for eigenvalues the orbitals are rotated into
> canonical form. This causes changes in the route for the
> DIIS optimizer. If the convergence criteria is not very strict
> this may then lead to slightly different final energies.
> You can easily test this by setting the convergence
> criteria 1 or 2 orders of magnitude smaller.
>
> regards
>
> Juerg Hutter
>
> ----------------------------------------------------------
> Juerg Hutter                   Phone : ++41 1 635 4491
> Physical Chemistry Institute   FAX   : ++41 1 635 6838
> University of Zurich           E-mail: hutter at pci.unizh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
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>
>