[Wien] Problem optimizing internal parameters NN - error
Bo Qiu
200210qb at gmail.com
Sun Oct 14 19:19:38 CEST 2007
Thanks so much! I'll try doing that!!!
Best Wishes,
Sincerely yours,
Bo Qiu
On 10/14/07, Laurence Marks <L-marks at northwestern.edu> wrote:
>
> Ignore the warning. It is better to use setrmt to adjust the RMT's for
> you until you are more familiar with how the code works.
>
> On 10/14/07, Bo Qiu <200210qb at gmail.com> wrote:
> > 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
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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
> > > _______________________________________________
> > > Wien mailing list
> > > 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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
--
Thanks and Best Wishes.
Sincerely yours,
Bo Qiu
http://web.ics.purdue.edu/~qiub/
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