[Wien] case.inM is empty for minimization in Wien2k-07.2

[hossien rahnama]

Dear Prof, L.Markes
  Thank you very much for your reply. While I have run the pairhess command the following error is appeared:
  "Error, too many neighbors for atom 1, current value of rmax 10.0, pairhess error ,reduce rmax".
  Could you please let me know, how to solve this problem? 
  Thanks in advance for any suggestions,
  Rahnama


Laurence Marks <L-marks at northwestern.edu> wrote:  Did you setup the minimization via w2web? If so, it should have copied
Case.inM_st to Case.inM for you. If it has not do
x pairhess ; cp .minpair .minrestart ; cp Case.inM_st Case.inM

On 6/16/07, hossien rahnama wrote:
> Dear Wien2k users,
> Thank you very much for your attentions .I am doing a minimization for a
> structure with 40 atoms in supercell with Wien2k-07.2. While I edit Case.inM
> in minimization option, this file is empty and I have not input file for
> minimization. Please let me know, how to solve this problem?
> Thanks in advance for any suggestions.
> Best regardes,H.A.Rahnama
>
> ________________________________
> Choose the right car based on your needs. Check out Yahoo! Autos new Car
> Finder tool.
> _______________________________________________
> 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
EMM2007 http://ns.crys.ras.ru/EMMM07/
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


 
---------------------------------
TV dinner still cooling?
Check out "Tonight's Picks" on Yahoo! TV.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20070620/2327a132/attachment.html