[Wien] optimization

[Peter Blaha]

Certainly the message:
mini.error (stop in mini forces small)
is NOT an error, but leads to a stop because the optimization has finished properly.

The
lapw1.error (Cholesky INFO = 2198 'SECLR4' - POTRF (scalarpack/lapack) failed)
is a "real" error. Often it comes because your structure is wrong (sometimes the
optimization may break symmetry (move atoms in a symmetry breaking way!).

Otherwise, your RKMAX=10 may be too large.
Why would you do it that way ?

Start with the default (RKMAX=7). It is probably 100 times !!!! faster.
Anc once you have the minimum with RKMAX=7; you continue with RKMAX=8 and
check if the minimum has changed. If not, you are done.

Santhy Jaiker schrieb:
> I am trying to optimize Fe2Ti  system for more than a month.  Still i am 
> facing problem in it.
>  
> Structure Details: Positions of atoms  Fe (0,0,0) and (0.1705,0.341,1/4)
>                                                        Ti (1/3,2/3,0.5647)
>                            a=b=4.794 A c=7.834 A 
>                            alpha=beta=90 degree gamma=120 degree
> Parameters: RMT (of Fe and Ti) =2  k point =76 IBZ Gmax=14
>                   mixer=0.20 RKmax=10
>  
> Force are there in atom 2 and atom 3
>  
> SCF and mini calculation runs nicely.
> During optimization with mini, varying volume from -5 to 0%, it 
> shows error in
> -3% volume reduction. It shows mini.error (stop in mini forces small)
>  
> Since i tried optimization without mini, it runs nicely from -5 to 0% 
> volume reduction.  But it shows error in c/a ratio optimization.  Both 
> mini.error (stop in mini forces small) and lapw1.error (Cholesky INFO = 
> 2198 'SECLR4' - POTRF (scalarpack/lapack) failed).
>  
> I know that i am doing mistake some where.  Because of that i tried all 
> the possiblities.  But i am not able to trace it out.  Any suggestions 
> regarding this problem will be helpful. 
>  
> Thanks in advance
> 
> 
> Regards,
> Santhy Jaiker
>  
> Research Scholar,
> Materials Thermodynamics Lab,
> Department of Metallurgical and Materials Engineering,
> Indian Institute of Technology Madras,
> Chennai - 600 036,  India
> Tel: 91-044-22575763
> **********************************************
> A truly happy person is one
> who can enjoy the scenery on a detour
> **********************************************
> 
> ------------------------------------------------------------------------
> Explore your hobbies and interests. Click here to begin. 
> <http://in.rd.yahoo.com/tagline_groups_6/*http://in.promos.yahoo.com/groups/> 
> 
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------