[Wien] Properties of corresponding atoms in afm calculations

[Peter Blaha]

This is interesting. It would be rather trivial to use "symmetry" to 
constrain the core-results, but I never did that since it did not seem 
necessary. Please send case.struct and a complete scf file to my private 
email.
 
> :FCOxxx are exactly the same in the first scf-cycle except for one pair 
> of atoms (17.875 vs. 17.877). I have no idea why these values differ (I 
> checked the struct-file again). In the course of the scf-cycles the 
> :FCOxxx diverge for all corresponding atoms, e. g. 71.021 vs. 71.779. It 
> is remarkable that the different values change between the corresponding 
> atoms from one cycle to the next!

> By the way: How could the potential be different when using the symmetry 
> of the supergroup in constructing the case.struct etc.?

No, the symmetry of the supergroup is NOT used in constructing 
case.struct. It has of course the lower symmetry of the subgroup.

> I couldn't check this because :FVAxxx and :FSUxxx are not written to the 
> scf-file, and scf2-files are not saved by save_lapw. But I will run a 
> test and check it.

:FVAxxx is written only in the last iteration of the scf cycle, when you 
use -fc XX for convergence.


                                      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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