[Wien] Problem optimizing internal parameters NN - error

[Laurence Marks]

Too large RMT (not too small, a typo). Either give a larger reduction
when using "setrmt" in the initialization or copy a file with smaller
RMT's to TiO2.struct_new, use x clminter, then copy TiO2.struct_new to
TiO2.struct (and similarly for TiO2.clmsum_new to TiO2.clmsum) are
rerun.

On 10/14/07, jiang at fhi-berlin.mpg.de <jiang at fhi-berlin.mpg.de> wrote:
> Hi Bo,
> I think the problem in your calculations is probably caused by too small RMT
> values in the struct file. The muffin-tin spheres should never overlap
> when you optimize the structure. Try reducing RMT value a little bit to
> see what happens.
>
> Good luck!
>
>    Hong
>
> > Dear Wien2k users and developers,
> >
> > I'm a new user and I've been struggling with this problem and find no way
> > out for several days and I'm really in despair. I sincerely request for
> > your
> > help as my last hope, thanks a lot!
> >
> > The problem is that:
> > When I'm trying to do the optimization with the example TiO2 and try to
> > optimize its atomic positions using min_lapw. Firstly I tried to follow
> > the
> > userguide in ch 10.3 exactly using w2web, and run scf first. As pointed in
> > the userguide, the last force was a jump. Then I proceeded to mini
> > positions, however, first of all, before every min_lapw round there is a
> > warning saying:
> >
> > WARNING: Step size reduced due to overlapping spheres -- check RMT
> >
> > after several (around 10) rounds, PORT crashed:
> >
> >>>  (mini) PORT stopped -> exit
> >  :WARNING you might have inconsistent Forces/Energies
> >
> > The last few lines on FGL002 inside *mini are (FGL001 is alway zero):
> >
> > :FGL002:   2.ATOM               -45.621114095   -45.621114095
> > 0.000000000 t
> > :FGL002:   2.ATOM               -45.586465863   -45.586465863
> > 0.000000000 t
> > :FGL002:   2.ATOM               -45.575859262   -45.575859262
> > 0.000000000 t
> >
> > Then I removed case.tmpM and modified case.inM as
> >
> > NEW1 2.0 0.35      # PORT/NEWT;  tolf, Initial Trust Radius
> > 0.0 0.0 0.0 1.0   #Atom  1 Generated by pairhess
> > 1.0 1.0 0.0 1.0   #Atom  2 Generated by pairhess
> >
> > Then rerun min_lapw using w2web
> >
> > however, this time, in the first round, after 4 cycles I get it
> > crashed with NN -Error:
> >
> > in cycle 4    ETEST: 0   CTEST: 0
> >  LAPW0 END
> >  LAPW1 END
> >  LAPW2 END
> >  CORE  END
> >  MIXER END
> > ec cc and fc_conv 1 1 1
> >
> >>   stop
> > NN - Error
> >
> > The version used: Wien2k_07, compiler ifort, mkl 9.1, in series mode
> >
> > Could you please help me? Thank you very much!!! If any more information
> > needed, please let me know, thanks!
> >
> > --
> > Thanks and Best Wishes.
> >
> > Sincerely yours,
> > Bo Qiu
> >
> > http://web.ics.purdue.edu/~qiub/ <http://web.ics.purdue.edu/%7Eqiub/>
> > _______________________________________________
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> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
>
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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
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED