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

[Carlo U. Segre]

Hello Peter:

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.

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 on ly conclude that there is something
funny about the way the atom positions are read in in this case.

Carlo


On Tue, 4 Nov 2003, Peter Pfalzer wrote:

> Hi Carlo,
>
> could this be the same bug we discussed on the list in may (incorrect
> setting of the angles when reading hexagonal structures, see below)?
> Have you tried the "workaround" of manually reentering the correct
> angles each time?
>
> Best, Peter
>
>
> - - - - - - -
>

-- 
Carlo U. Segre -- Professor of Physics
Associate Dean for Special Projects, Graduate College
Illinois Institute of Technology
Voice: 312.567.3498            Fax: 312.567.3494
segre at agni.phys.iit.edu    http://www.iit.edu/~segre