[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
>
>
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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