[Wien] [SPAM?] Problem with 185 space group

[Laurence Marks]

Please check the mailing list. As had been said repeatedly, changing
the greed (please do NOT use mixing factor, this term is misleading
and has been retired) does not do what you think it does.

Without more information nobody can help. Do you have enough k-points?
Does it need spin? Did you start with an appropriate spin state (if
not, it can take a long time to converge)? Did you look at :DIS,
:PLANE, :DIR ?

2011/4/27 hossien rahnama <h_rahnamay at yahoo.com>:
> Dear Wien2k users and Prof. Blaha
>
> I am doing some calculations with HoMnO3, (number of space group is 185).
> Unfortunately after 40 iterations stops and not converged (even with
>  changing of RMT and mixing factor). Please if it would be possible for you
> let me know how to solve this problem?
>
> Thank you for any suggestions.
>
> Rahnama
>
>
> Dr. H.A.Rahnamaye Aliabad
> Department of physics,Tarbiat Moallem university of Sabzevar,
> Sabzevar,Iran
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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/
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi