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

[EB Lombardi]

Hello

Thanks to Prof Blaha and LD Marks for your responses. I will try the 
edited min_lapw script.

1.  I also used StructGen of w2web to remove atom 6. Structgen seems to 
have a bug: on removing atom 6, all Z values are inherited from the 
previous atom (i.e. when you delete atom 6, the old atom 7 becomes the 
new atom 6 as it should. However the new atom 6 has the Z value of the 
old atom 6, instead of the Z value of the old atom 7, with all subsequet 
atoms having similar incorrect Z values).  This is illustrated in the 
two attached struct files (for illustration, all Z values were changed 
to the respective atom numbers)

2. Regarding sgroup: is it possible to let sgroup retain a rombohedral 
structure, rather than converting the structure to hexagonal?

Thank you

Enrico


Peter Blaha wrote:

>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
>--------------------------------------------------------------------------
>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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