[Wien] [Wien2k Users] Changes in Case.inM file: forces/energies notconsistent

[Laurence Marks]

Nothing you do to case.inM will change this. You should look at the
forces and think -- you probably have setup the calculation wrong.
Read the FAQ on minimization.

2010/4/16 Ghosh SUDDHASATTWA <ssghosh at igcar.gov.in>:
> Dear Wien2k users,
>
>
>
> My case.inM generated file looks like
>
>
>
> PORT 2.00 0.35
>
> 0.0 0.0 1.0 1.0
>
> 0.0 0.0 1.0 1.0
>
> 0.0 0.0 1.0 1.0
>
>
>
> I used the default commandline with fc 1.0
>
> After the force minimization, I got the message "forces/energies may be
> inconsistent"
>
> Even after changing the TOLF parameter to 0.50 and changing the commandline
> to fc 0.10, I got
>
> the same message.
>
> Can any body tell me as to how we can change the inM file to get a
> consistent set of
>
> atomic positions with minimized forces.
>
> I am looking at a system with Zr and an f-element U.
>
>
>
> Any suggestions would be of great help.
>
>
>
> Suddhasattwa Ghosh
>
>
>
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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 and imaging to study the structure of matter.