[Wien] Properties of corresponding atoms in afm calculations

[Ulrich Keßler]

Dear WIEN2k users,

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