too many electronic iterations

Problems running VASP: crashes, internal errors, "wrong" results.


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Charles W. Bauschlicher
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too many electronic iterations

#1 Post by Charles W. Bauschlicher » Fri Jul 28, 2006 8:27 pm

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
Last edited by Charles W. Bauschlicher on Fri Jul 28, 2006 8:27 pm, edited 1 time in total.

bandy

too many electronic iterations

#2 Post by bandy » Wed Aug 02, 2006 6:33 am

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.

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