[Wien] Problem optimizing internal parameters NN - error
Bo Qiu
200210qb at gmail.com
Mon Oct 15 06:53:39 CEST 2007
Ah!!! I found that problem myself just a few minutes ago too. Sorry about
that! I should seriously be more careful when doing research. However, I did
learn a lot about min_lapw and I would expect I can handle when
a real error happened in the future.
Thanks very much again for EVERYONE who gave me great help without
reserve!!! Thank you so much!
Best Wishes!
Sincerely yours,
Bo Qiu
On 10/14/07, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
>
> Your lattice parameters are wrong !
> c must be different from a,b !!!!
>
> > 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 = 1.74
> > 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=1.54
> > Pos 1: x=0.27875333 y=0.27875333 z=0
> > Pos 2: x=0.72124667 y=0.72124667 z=0
> > Pos 3: x=0.22124667 y=0.77875333 z=0.5
> > Pos 4: x=0.77875333 y=0.22124667 z=0.5
> >
> > Above is what I got for the optimized lattice parameters. However, as
> > introduced in the userguide,
> >
> > "The final structural parameter of the O-atom should be close to
> > x=0.304, which compares well with
> > the experimental x=0.305."
> >
> > Seems that there is still difference between what I got and the truth
> > althought my calculations seemed to work. Could you please help me with
> > this? Thanks a lot!!!
> >
> > The last few lines of ENE and FGL in the *mini file are:
> >
> > :ENE : ********** TOTAL ENERGY IN Ry =
> > -4017.481807
> > :ENE : ********** TOTAL ENERGY IN Ry =
> > -4017.485916
> > :ENE : ********** TOTAL ENERGY IN Ry = -4017.486922
> >
> > :ENE : ********** TOTAL ENERGY IN Ry = -4017.487856
> >
> > :FGL001: 1.ATOM 0.000000000 0.000000000
> > 0.000000000 t
> > :FGL002: 2.ATOM -13.829594058 -13.829594058
> > 0.000000000 t
> > :FGL001: 1.ATOM 0.000000000 0.000000000
> > 0.000000000 t
> > :FGL002: 2.ATOM -16.184259577 -16.184259577
> > 0.000000000 t
> > :FGL001: 1.ATOM 0.000000000 0.000000000
> > 0.000000000 t
> > :FGL002: 2.ATOM 9.458260054 9.458260054
> > 0.000000000 t
> > :FGL001: 1.ATOM 0.000000000 0.000000000
> > 0.000000000 t
> > :FGL002: 2.ATOM -0.734683926 -0.734683926
> > 0.000000000 t
> >
> > Best Wishes,
> > Sincerely yours,
> > Bo Qiu
> >
> >
> >
> > On 10/14/07, *Laurence Marks* <L-marks at northwestern.edu
> > <mailto: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 <mailto: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
> > <mailto: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
> > <mailto:jiang at fhi-berlin.mpg.de> <jiang at fhi-berlin.mpg.de
> > <mailto: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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> > <mailto:Wien at zeus.theochem.tuwien.ac.at>
> > > > > >
> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > > > > >
> > > > >
> > > > > _______________________________________________
> > > > > Wien mailing list
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> > > > > 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 <
> http://www.numis.northwestern.edu>
> > > > Commission on Electron Diffraction of IUCR
> > > > www.numis.northwestern.edu/IUCR_CED
> > <http://www.numis.northwestern.edu/IUCR_CED>
> > > > _______________________________________________
> > > > Wien mailing list
> > > > Wien at zeus.theochem.tuwien.ac.at
> > <mailto: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
> > <mailto: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 <http://www.numis.northwestern.edu>
> > Commission on Electron Diffraction of IUCR
> > www.numis.northwestern.edu/IUCR_CED
> > <http://www.numis.northwestern.edu/IUCR_CED>
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at <mailto:
> 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/ <http://web.ics.purdue.edu/~qiub/>
> >
> >
> > ------------------------------------------------------------------------
> >
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--
Thanks and Best Wishes.
Sincerely yours,
Bo Qiu
http://web.ics.purdue.edu/~qiub/
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