[Wien] mini problem

[swati chaudhury]

Hi Laurence and all wien users,
thanks.
will I take the last structure file from mini programme where I have got curvature condition failed message? Is it correct for further calculation?
regards.
swati

--- On Tue, 19/5/09, Laurence Marks <L-marks at northwestern.edu> wrote:

> From: Laurence Marks <L-marks at northwestern.edu>
> Subject: Re: [Wien] mini problem
> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> Date: Tuesday, 19 May, 2009, 5:32 PM
> 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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> >  Wien at zeus.theochem.tuwien.ac.at
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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.
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