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

[Laurence Marks]

When all else fails....... check the manual!

Section 9.2, page 155-156 in the web version describes the parameters.
Either change your input or increase the numbers in param.inc and
recompile.

Small warning: the code does not properly check the limit NATMAX (it
should) so make this large, e.g. 6000 or more. The time taken is
minimal so this won'g matter.

On 6/20/07, hossien rahnama <h_rahnamay at yahoo.com> wrote:
> 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
> >
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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
> EMM2007 http://ns.crys.ras.ru/EMMM07/
> Commission on Electron Diffraction of IUCR
> www.numis.northwestern.edu/IUCR_CED
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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
EMM2007 http://ns.crys.ras.ru/EMMM07/
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED