[Wien] Problem optimizing internal parameters NN - error

Peter Blaha pblaha at theochem.tuwien.ac.at
Mon Oct 15 06:42:55 CEST 2007


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/ >
>      > > > > _______________________________________________
>      > > > > 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
>      > >
>      >
>      >
>      >
>      > _______________________________________________
>      > 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/>
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


More information about the Wien mailing list