[Wien] false convergence in structure optimization
L. D. Marks
L-marks at northwestern.edu
Mon Jan 9 14:17:42 CET 2006
The "False Convergence" need not mean anything (see the minimization
notes). Can you attach your case.outputM, since this has the relevant
information to understand what is happening.
Note: if you have an old email address for me, please note that "nwu" has
been changed to "northwestern".
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Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu
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