[Wien] problem with afminput

[Peter Blaha]

Dear Antoine and Stefaan

> I have exactly the same problem with AFM initialization, whenever sgroup
> changes the unit cell axis (as in your case, from abc to cab) and/or shifts
> the origin (your case too, if I am right), when applied to the AFM unit cell.

You are absolutely right, change of axis causes problems 
for afminput.

However, Stefaan's case is quite simple to fix. There's no change of 
origin. Just interchange y-z, both 
for the lattice parameters AND for all positional parameters.
Then put #sym.ops. to zero and initialize again (neglecting any 
suggestions from sgroup).
symmetry finds now proper 8 operations (notice, that the locrots will 
change!) and with this struct file afminput works seamless.

Two further comments: 

a) Sorry, I forgot this important point in the UG

b) in this (relatively) simple case one could probably modify the program 
so that it finds out the change in axes itself and performs the necessary 
changes automatically. However, I'm not sure that this can be generalized 
easily ?



                                      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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