[Ifeffit] Inconsistency in generaton of feff.inp by atoms

[Peter Pfalzer]

Carlo,

(I hope you don't mind me posting this to the list)

> I tried your suggestion but the only way I could get the program to
> produce the correct atom positions, was to delete the old atoms and
> re-enter them.  This is all that is required to fix the error.

O, that's pretty ugly. Reentering the angles seems to be the right thing 
to do only for the R -3 c space group we were discussing earlier. For P 
63 m c it's indeed different. Maybe this is because the former group is 
a trigonal space group (with a hexagonal nonprimitive unit cell).

> What concerns me more is that when I run the command line version of the
> program with the input file that I showed in my previous email, atoms
> gives the incorrect results.  I can only conclude that there is something
> funny about the way the atom positions are read in in this case.

That's indeed pretty concerning. Actually for the moment the only safe 
thing for hexagonal structures seems to be using an old version of atoms 
(like v2.50) which obviously treats hexagonal structures correctly.

Best, Peter


-- 
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Peter Pfalzer
Universitaet Augsburg                    Tel: +49-821-598-3215
Lehrstuhl fuer Experimentalphysik II     Fax: +49-821-598-3411
Universitaetsstr. 1
D-86135 Augsburg
Germany                   Peter.Pfalzer at physik.uni-augsburg.de
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