[Wien] mini problem

[Laurence Marks]

Have you read the notes at
http://www.wien2k.at/reg_user/textbooks/Optimization-Notes.pdf and
checked the mailing list? Some of what you mention such as "curvature
condition failed" are warnings not errors.

On 5/19/09, swati chaudhury <swati at rcais.res.in> wrote:
>
>  Dear all wien users,
>       will you suggest me how to perform mini calculation to minimize forces in my system? I am working with supercell calculation of AFM hematite. By using diff options like PORT, NEW1 I have got warning massages repeatedly like curvature condition failed, inconsistent forces and energy etc. I have tried several times by changing diff parameters like rkmax,rmt,k-points to overcome the problem.But it does not help anymore upto date.Please help me to solve the problem.
>  Thanks in advance.
>  regards.
>  swati
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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 to study the structure of matter.