[Wien] mini problem

[Laurence Marks]

If you have curvature condition warning continually, and inconsistent
force & energy warnings then you need to deail with this and not try
to use a different mode in the hope that they will go away -- the
warnings will but you will still have GIGO. Things to check:
a) Are they only warnings, and are the forces minimizing or not?
b) If they are not, are your RMT's bad, is your RKMAX too small, do
you have enough k-points, is something else wrong?
c) Is a single iteration converging rapidly or slowly? If it is
converging slowly this is a symptom of a poorly constructed physical
model (i.e. something is wrong). If it is converging rapidly it
normally means that everything is OK.

On Mon, Nov 24, 2008 at 5:38 AM, swati chaudhury <swati at rcais.res.in> wrote:
> Dear all Wien users,
>      Is it safe to use NEW1 option in case.inM file for mini calculation? By using PORT option (i.e. default),repeatedly i have got Curvature condition failed or inconsistent forces and energy warnings.If yes, how can i use the option and what will be delta values? Please suggest me.
> Thanks in advance.
> 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.