[Wien] Re: -Wien- Symmetry changed during geometry optimization

Peter Blaha pblaha at zeus.theochem.tuwien.ac.at
Fri Mar 18 09:49:33 CET 2005

You have large forces, and for the 6th atom (which causes problems) they 
are -300 -300 +300.
Unfortunately when I introduced the new format for the :FGL printout, I 
did not change the corresponding line in min_lapw properly and it cuts 
away the "-" sign of the x-force. This leads than that mini gets forces 
like   +300 -300 +300   and it will break symmetry.

You need to change the following line in min_lapw and extend the range to 
-c32-91 instead of -c34-91:

  grep :FGL $file.scf | tail -$natom | cut -c32-91 >> $file.finM

Note, that mini will also fail if you have forces like -1000. in Fy or Fz,
because there is no space left.

I'll change the printout in SRC_mixer and the min_lapw script with the 
next update.

Thank's for your report

> Dear Prof Blaha
> Thank you for your e-mail
> The scf file for the first geometry is attached
> Best regards
> Enrico
> -- 
> Dr E B Lombardi
> Physics Department
> University of South Africa
> P.O. Box 392
> 0003 UNISA
> South Africa
> Tel: +27 (0)12 429-8027
> Fax: +27 (0)12 429-3643
> e-mail: lombaeb at science.unisa.ac.za

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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