In some times, I have tried working with ordenNI remember that OrdenN only works well over systems with large bandgap. Moreover, with 100 atoms you can optimize with diagon. I have used diagon to 300 atoms without many problems.
I do not have suggestions, sorry
El 27/05/2010 20:03, Alexander Vozny escribió:
Does anybody have experience with running orderN? I've tried it unsuccessfully many times.This time I am taking the geometry and Ef of a semiconductor cluster (~100 atoms) from a relaxed diag calculation. The bandgap is big (~1.7eV)But I'm still getting the calculation diverging: cgwf: iter=32 grad=NaN Eb(Ry)=NaN Any suggestions?
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