[Wien] About the geometry optimization

[Laurence Marks]

You are not providing anyone with enough information, so it is
impossible to help. Details needed:

1. When you say "two steps" do you mean two minimization steps or two
scf iterations?
2. What error messages are there, for instance look at the end of
case.outputM, as well as the output from the calculation in STDOUT
3. What error messages if any are there in case.dayfile?

On Sat, Dec 25, 2010 at 9:48 AM, yhzhao <yhzhao.mail at gmail.com> wrote:
> Dear Prof. Blaha,
>
> I want to optimize a slab structure. At the beginning, everything is ok.
> However, after two steps,
>
> the optimization stopped. Using "grep :FOR case.scf", it can be seen much
> large force still, that is
>
> several hundreds mRy/Bohr. The criterion of the force has been set as 2
> mRy/Bohr.
>
> Can you tell me what's the problem? Thanks a lot.
>
> Regards,
>
> Yonghong Zhao
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.