[Wien] mini problem

[swati chaudhury]

Hi Laurence,
   Thank you very much for your suggestion.
Regards.
Swati


--- On Mon, 24/11/08, 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: Monday, 24 November, 2008, 5:16 PM
> 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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> > 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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