[Wien] mini problem

[Laurence Marks]

Please read the notes to understand what "curvature condition failed" means.

On 5/20/09, swati chaudhury <swati at rcais.res.in> wrote:
>
>  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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>  > >
>  >
>  >
>  > --
>  > 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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>  >
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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.