[Wien] mini problem

[swati chaudhury]

Hi Laurence, 
thanks
I have already read it. I am puzzled with my system to minimize forces. No switch of mini programme helps me yet.
please suggest.
regards.
swati  
--- On Wed, 20/5/09, 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: Wednesday, 20 May, 2009, 5:28 PM
> 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
> >  > > 
> _______________________________________________
> >  > >  Wien mailing list
> >  > >  Wien at zeus.theochem.tuwien.ac.at
> >  > >  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >  > >
> >  >
> >  >
> >  > --
> >  > 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.
> >  >
> _______________________________________________
> >  > Wien mailing list
> >  > Wien at zeus.theochem.tuwien.ac.at
> >  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >  >
> >  _______________________________________________
> >  Wien mailing list
> >  Wien at zeus.theochem.tuwien.ac.at
> >  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> 
> 
> -- 
> 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.
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>