The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

For us to be able to help you efficiently you should send us your
input and output file. Many configuration problems can prevent
convergency of a calculation
(http://www.abinit.org/about/?text=../Infos/netiquette).

If you have made any error in your input it is natural that your
calculation do not converge :
not enough bands, atoms misplaced, bad estimation of your static
macroscopic permittivity (diemac) ...

If all the above is correct, you may try to use "iprcel".

regards

PMA


On 4/27/07, Chol-Jun Yu <yucj@ghi.rwth-aachen.de> wrote:
> Hello,
>
> you can cited the following reference: Phys. Rev. Lett. 97, 066101(2006).
>
> Cheers.
>
> On Friday, 27. April 2007 13:01, fet@iisb.fraunhofer.de wrote:
> > Hello Abinites,
> >
> > Has anybody tried to model amorphous materials and defects with a supercell
> > before. I tried for a 10 layer supercell of Silicon dioxide ... it just
> > does not seem to converge.
> >
> > Any help??
>
>
> Yu Chol Jun
> -----------------------------------------------------------------------------
> Computational Materials Engineering(CME)
> Center for Computational Engineering Science(CCES)
> Institute of Mineral Engineering(GHI), RWTH Aachen
> Mauerstrasse 5, D-52064 Aachen, Germany
> Tel: ++49 241 80 94969
> Fax: ++49 241 80 92271
> e-mail: yucj@ghi.rwth-aachen.de
> -----------------------------------------------------------------------------


--
Pierre-Matthieu Anglade