[Wien] Properties of corresponding atoms in afm calculations

[Peter Blaha]

runafm and runsp should yield the same results, in particular when 
continuing with runsp AFTER a runafm convergence results must be 
identical. (The could be cases when 
runsp does not find and afm state, but eg. 2 moments which are different 
(ferrimagnetic),..)

Maybe you have a problem with your struct file (symmetry) or with afminput 
(case.inclmcopy ?) ?
 


> when calculating an antiferromagnetic compound using the runafm_lapw 
> script, the symmetry relations between the antiferromagnetic atoms is 
> exploited (they share the same site in the ferromagnetic supergroup). 
> Thus I would expect that all properties of the corresponding atoms 
> should be the same, especially the forces. However, I find that the 
> forces of corresponding atoms tend to diverge in the course of an 
> afm-SCF-cycle (not much, but significantly). Even more so when 
> performing a minimization of positions.
> 
> Is the reason some rounding error?
> Is this serious? If yes, what could be done about it?
> 
> Any comments are appreciated. Thank you.
> 
> Ulrich Keßler
> 
> 
> Dr. Ulrich Keßler
> Institut für Anorganische Chemie
> Universität Bonn
> Gerhard-Domagk-Str. 1
> D-53121 Bonn
> Germany
> Tel.: (+49) (0)228/73-5334
> Fax: (+49) (0)228/73-5660
> _______________________________________________
> 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/
--------------------------------------------------------------------------