[Wien] Problem optimizing internal parameters NN - error

Sun Oct 14 19:05:37 CEST 2007

Thanks very much for your reply!

The structure file I'm using is exactly the same as that one in the
userguide:

TiO2:
Lattice :
Spacegroup :  136_P42/mnm_

Splitting of equivalent positions not available.
To split you must select a lattice type      <--why? I thought the
equivalent ones have already been splitted.

Lattice constant:
a  8.682 bohr, b  8.682 bohr, c 8.682 bohr
alpha = beta = gamma = 90 degree

Atom one : Ti         Z=22    RMT = 2.00
     Pos 1:  x= 0   y= 0   z=0
     Pos 2:  x=0.5 y=0.5  z=0.5

Atom two : O         Z=8.0   RMT=1.6
     Pos  1:  x=0.3   y=0.3  z=0
     Pos  2:  x=0.7   y=0.7  z=0
     Pos  3:  x=0.2   y=0.8  z=0.5
     Pos  4:  x=0.8   y=0.2  z=0.5

After I saved the structure, I didn't press
"set automatically RMT and continue editing" because I want to follow the
RMT value in the userguide. Then I cleaned up and initialize the calculation
and so on... that's what I have done.

I followed your suggestions and reduced the RMT :  Ti : from 2.0-->1.8
O:  from 1.6--> 1.5, however, when I initialize the calculation and right
after the "x lstart" step, there is a warning saying:

WARNING !!!! For good atomic total energies you
Check try.outputst for which atom/states the core-leakage occurs and rerun
lstart with lower core-seperation energy (or increase RMT)

Should I increase the RMT again? Thanks a lot again!!!

Best Wishes!
Sincerely yours,

Bo Qiu

On 10/14/07, Laurence Marks <L-marks at northwestern.edu> wrote:
>
> 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/>
> > > _______________________________________________
> > > Wien mailing list
> > > Wien at zeus.theochem.tuwien.ac.at
> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > >
> >
> > _______________________________________________
> > 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
> 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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20071014/2469282f/attachment.html