[Wien] Relaxation

[Peter Blaha]

I do not think it has anything to do with "minimization".

Could you run a regular scf calculation ?

Most likely:

ifort8.0 compiler is buggy, make sure you liked dynamical (not static),
set your limits to "unlimited",.....

There have been many mails with this topic in the mailing list. 

> Dear Andersen;
> 
>  Thank you for your help. I have come back to the mailing list I found one 
> note in the FAQs where I followed for the minimization. Even I tried the 
> google sereach in th emailing list using combinations of minimization, lapw1 
> segamentation error, parallel ... . I could not find any match and the problem 
> still unsolved.
> 
> System: 4PCs each with 1Gb memory , parallel , redhat.
> Compiler: Intel f8.0
> hints: no hints found 
> 
> porblem: Running minimization/position for a supercell 64 atoms of InP with 
> vacancy, lapw0 is Ok, but lapw1 on the four pcs giving segamentation error.
> note maxmat is 7500. 
> 
> best wishes
> 
> sabra  
> 
> > Dear Sabra,
> > 
> > please first search the mailing list digest for hints. When you have 
> > tried at least 10 of these hints and they didn't help, you can send us a 
> > more detailed list of your system, configuration, compiler, options, 
> > which of the hints you have tried so far, etc., and we might be able to 
> > comment further...
> > 
> > Best regards,
> > Torsten Andersen.
> > 
> > mkhsabra at aec.org.sy wrote:
> > > 
> > >  Dear Wien users;
> > > 
> > >  I have a supercell with 68 atoms with a vacancy in it. I used the min_lapw
> > 
> > > for relaxation, but I am getting segmentation error at lapw1 stage. Ihave
> > got 
> > > a PC with  1Gb mem. and redhat linux OS.
> > > 
> > > So would you please help to solve it out.
> > > 
> > > thank you
> > > 
> > > Sabra 
> > > 
> > > 
> > > -------------------------------------------------
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> > > 
> > 
> > -- 
> > Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
> > AG Hübner, Department of Physics, Kaiserslautern University
> > http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > 
> 
> 
> 
> 
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                                      P.Blaha
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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/
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