If a calculation does not converge in nelm iteractions, the program prints
------------------------ aborting loop because EDIFF is reached
which would seem to imply that the calculation converged. I would like to suggest that the print out be changed so that if the calculation does not converge, the printout says something like
the number of iterations exceeded without convergence
too many electronic iterations
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Charles W. Bauschlicher
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too many electronic iterations
Last edited by Charles W. Bauschlicher on Fri Jul 28, 2006 8:27 pm, edited 1 time in total.
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bandy
too many electronic iterations
Another strategy in the above problem is to force at least NELMIN electronic iterations.
Last edited by bandy on Wed Aug 02, 2006 6:33 am, edited 1 time in total.