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
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-- 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@agni.phys.iit.edu http://www.iit.edu/~segre