[Wien] Problem optimizing internal parameters NN - error
Laurence Marks
L-marks at northwestern.edu
Sun Oct 14 19:13:19 CEST 2007
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/>
> > > > _______________________________________________
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> > > >
> 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
> > _______________________________________________
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> > Wien at zeus.theochem.tuwien.ac.at
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> >
>
>
>
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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
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